# HG changeset patch # User recetox # Date 1751288268 0 # Node ID 10908b5bb7c8ca25a221b769b2a3ead18e184655 # Parent fbdb2ae524dfc11da100c407ea4cfe7d9007ea89 planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a diff -r fbdb2ae524df -r 10908b5bb7c8 help.xml --- a/help.xml Thu Nov 14 15:13:34 2024 +0000 +++ b/help.xml Mon Jun 30 12:57:48 2025 +0000 @@ -3,8 +3,7 @@ Documentation The Python library matchms provides functions to convert, filter and compare mass spectrometry data. For an overview of the different galaxy modules, see the figure below. - For detailed documentation on the tool, see https://github.com/matchms/matchms/blob/master/README.rst - and https://matchms.readthedocs.io/en/latest/ for the Python API. + For detailed documentation on the tool, see https://matchms.readthedocs.io/en/latest/ for the Python API. Overview .. image:: https://github.com/RECETOX/galaxytools/raw/29e54e69dab6ab1263f56d35ea19f5d7f284d728/tools/matchms/images/matchms_galaxytools.png @@ -16,8 +15,7 @@ - 0.27.0 + 0.30.2 diff -r fbdb2ae524df -r 10908b5bb7c8 matchms_remove_key.xml --- a/matchms_remove_key.xml Thu Nov 14 15:13:34 2024 +0000 +++ b/matchms_remove_key.xml Mon Jun 30 12:57:48 2025 +0000 @@ -1,4 +1,4 @@ - + Remove metadata entry for all spectra in a library @@ -60,7 +60,9 @@ - + + + diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/add_key/add_key_test2_out.msp --- a/test-data/add_key/add_key_test2_out.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/add_key/add_key_test2_out.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 COLLISION_ENERGY: 70eV @@ -18,10 +18,11 @@ ADDUCT: [M]+ TOOL_USED: matchms NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 +COMPOUND_NAME: Phenanthrene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -32,7 +33,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Phenanthrene RETENTION_TIME: None RETENTION_INDEX: 1832.9 COLLISION_ENERGY: 70eV @@ -42,9 +42,9 @@ ADDUCT: [M]+ TOOL_USED: matchms NUM PEAKS: 5 -152.0619 0.1657993569424221 -176.062 0.24558560966311757 -177.06982 0.12764433529926775 -178.0775 1.0 -179.08078 0.16394988149600653 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/add_key/out_matchms_add_key.msp --- a/test-data/add_key/out_matchms_add_key.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/add_key/out_matchms_add_key.msp Mon Jun 30 12:57:48 2025 +0000 @@ -5,63 +5,63 @@ SPECTRUMTYPE: Centroid TOOL_USED: matchms NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 NAME: C002 IONMODE: Negative @@ -70,41 +70,41 @@ SPECTRUMTYPE: Centroid TOOL_USED: matchms NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 NAME: C003 IONMODE: Negative @@ -112,32 +112,32 @@ SPECTRUMTYPE: Centroid TOOL_USED: matchms NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 NAME: C004 IONMODE: Negative @@ -145,30 +145,30 @@ SPECTRUMTYPE: Centroid TOOL_USED: matchms NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 NAME: C005 IONMODE: Negative @@ -176,24 +176,24 @@ SPECTRUMTYPE: Centroid TOOL_USED: matchms NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/harmonized_msp_out.msp --- a/test-data/convert/harmonized_msp_out.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/convert/harmonized_msp_out.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Acephate SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,29 +9,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.09368 1128.0 -93.11512 1241.0 -95.10279 1118.0 -101.31465 1152.0 -102.90688 1322.0 -103.98039 1201.0 -112.01607 12289.0 -112.99994 38027.0 -115.00399 1634.0 -124.98121 922.0 -128.97701 9208.0 -132.57193 1350.0 -135.84808 1428.0 -142.99275 16419.0 -147.94205 1750.0 -173.5094 2353.0 - +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +COMPOUND_NAME: Carbaryl SCANNUMBER: 2257 IONMODE: positive SPECTRUMTYPE: Centroid @@ -41,14 +42,14 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -145.06491 1326147.0 - +145.06491 1326147.0 + +COMPOUND_NAME: Dicrotophos SCANNUMBER: 1516 IONMODE: positive SPECTRUMTYPE: Centroid @@ -59,18 +60,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -112.074 102027.0 -112.07591 9070987.0 -127.01563 3230337.0 -193.02605 7897744.0 -238.08437 2973124.0 - +112.074 102027.0 +112.07591 9070987.0 +127.01563 3230337.0 +193.02605 7897744.0 +238.08437 2973124.0 + +COMPOUND_NAME: Dimethoate SCANNUMBER: 1865 IONMODE: positive SPECTRUMTYPE: Centroid @@ -81,21 +82,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -88.0219 548446.0 -124.98233 183861.0 -142.99275 722053.0 -156.95422 80792.0 -170.97 1426256.0 -197.98123 240915.0 -198.96501 5415933.0 -230.00722 497851.0 - +88.0219 548446.0 +124.98233 183861.0 +142.99275 722053.0 +156.95422 80792.0 +170.97 1426256.0 +197.98123 240915.0 +198.96501 5415933.0 +230.00722 497851.0 + +COMPOUND_NAME: Dimethomorph SCANNUMBER: 3852 IONMODE: positive SPECTRUMTYPE: Centroid @@ -106,35 +107,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -114.05532 468862.0 -125.01571 886745.0 -138.99484 4138370.0 -155.0705 425164.0 -165.05519 15513399.0 -165.06543 350695.0 -195.08057 386226.0 -215.0262 490061.0 -223.07544 702025.0 -227.02576 230514.0 -229.04225 216308.0 -235.07555 241142.0 -238.09914 1323577.0 -242.04929 2449236.0 -243.02142 891584.0 -257.03726 578874.0 -258.04443 3232295.0 -266.0943 358273.0 -270.04492 608851.0 -273.06772 3866006.0 -286.03912 483547.0 -301.06311 4060551.0 - +114.05532 468862.0 +125.01571 886745.0 +138.99484 4138370.0 +155.0705 425164.0 +165.05519 15513399.0 +165.06543 350695.0 +195.08057 386226.0 +215.0262 490061.0 +223.07544 702025.0 +227.02576 230514.0 +229.04225 216308.0 +235.07555 241142.0 +238.09914 1323577.0 +242.04929 2449236.0 +243.02142 891584.0 +257.03726 578874.0 +258.04443 3232295.0 +266.0943 358273.0 +270.04492 608851.0 +273.06772 3866006.0 +286.03912 483547.0 +301.06311 4060551.0 + +COMPOUND_NAME: Methamidophos SCANNUMBER: 1009 IONMODE: positive SPECTRUMTYPE: Centroid @@ -145,17 +146,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -98.00042 37721.0 -109.98272 71172.0 -112.01607 2867923.0 -127.99321 75837.0 - +98.00042 37721.0 +109.98272 71172.0 +112.01607 2867923.0 +127.99321 75837.0 + +COMPOUND_NAME: Mevinphos SCANNUMBER: 1924 IONMODE: positive SPECTRUMTYPE: Centroid @@ -166,17 +167,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -99.04416 295529.0 -127.01563 1960973.0 -193.02605 1150190.0 -225.05209 101872.0 - +99.04416 295529.0 +127.01563 1960973.0 +193.02605 1150190.0 +225.05209 101872.0 + +COMPOUND_NAME: Omethoate SCANNUMBER: 1246 IONMODE: positive SPECTRUMTYPE: Centroid @@ -187,18 +188,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -104.01654 86844.0 -124.98233 194375.0 -127.01563 4696021.0 -128.97701 47970.0 -142.99275 4310988.0 - +104.01654 86844.0 +124.98233 194375.0 +127.01563 4696021.0 +128.97701 47970.0 +142.99275 4310988.0 + +COMPOUND_NAME: Temephos SCANNUMBER: 5447 IONMODE: positive SPECTRUMTYPE: Centroid @@ -209,57 +210,57 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -124.98233 218400.0 -125.00596 124192.0 -127.01563 590561.0 -139.02167 79978.0 -139.05467 105470.0 -140.95975 428071.0 -142.99275 7482486.0 -154.99849 619650.0 -157.00861 365474.0 -171.02641 502869.0 -172.03448 151150.0 -183.02695 176056.0 -184.03453 206568.0 -187.02121 240339.0 -199.02151 245544.0 -200.02902 385101.0 -201.03729 198527.0 -211.03268 88063.0 -215.01689 538632.0 -217.03214 259530.0 -218.98798 87371.0 -219.02972 94609.0 -230.99336 108101.0 -232.03233 244260.0 -233.00958 88058.0 -247.02538 224924.0 -248.03291 127038.0 -261.98486 132283.0 -262.99268 185876.0 -264.00052 186556.0 -278.98856 208891.0 -293.00336 81563.0 -293.99384 84250.0 -294.96494 87413.0 -296.99844 481380.0 -298.0065 151600.0 -311.01453 119733.0 -313.01282 181581.0 -327.99893 299098.0 -341.00787 2218540.0 -342.01566 293721.0 -356.03104 227870.0 -357.03922 75786.0 -387.9765 125383.0 - +124.98233 218400.0 +125.00596 124192.0 +127.01563 590561.0 +139.02167 79978.0 +139.05467 105470.0 +140.95975 428071.0 +142.99275 7482486.0 +154.99849 619650.0 +157.00861 365474.0 +171.02641 502869.0 +172.03448 151150.0 +183.02695 176056.0 +184.03453 206568.0 +187.02121 240339.0 +199.02151 245544.0 +200.02902 385101.0 +201.03729 198527.0 +211.03268 88063.0 +215.01689 538632.0 +217.03214 259530.0 +218.98798 87371.0 +219.02972 94609.0 +230.99336 108101.0 +232.03233 244260.0 +233.00958 88058.0 +247.02538 224924.0 +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 +264.00052 186556.0 +278.98856 208891.0 +293.00336 81563.0 +293.99384 84250.0 +294.96494 87413.0 +296.99844 481380.0 +298.0065 151600.0 +311.01453 119733.0 +313.01282 181581.0 +327.99893 299098.0 +341.00787 2218540.0 +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 +387.9765 125383.0 + +COMPOUND_NAME: Trichlorfon SCANNUMBER: 1625 IONMODE: positive SPECTRUMTYPE: Centroid @@ -270,17 +271,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -93.01007 104589.0 -97.00512 72293.0 -112.99994 32292.0 -127.01563 3150219.0 - +93.01007 104589.0 +97.00512 72293.0 +112.99994 32292.0 +127.01563 3150219.0 + +COMPOUND_NAME: Vamidothion SCANNUMBER: 2002 IONMODE: positive SPECTRUMTYPE: Centroid @@ -291,16 +292,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -118.03215 464396.0 -146.06366 10321336.0 -288.04907 1456244.0 - +118.03215 464396.0 +146.06366 10321336.0 +288.04907 1456244.0 + +COMPOUND_NAME: Aldicarb sulfone SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid @@ -311,22 +312,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 -106.03234 330646.0 -120.04782 16624.0 -148.03964 11931.0 -148.04301 1170924.0 -166.05334 738329.0 -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 - +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +COMPOUND_NAME: Benfuracarb SCANNUMBER: 4766 IONMODE: positive SPECTRUMTYPE: Centroid @@ -337,35 +338,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -90.03748 30498.0 -102.00096 69259.0 -109.02874 31641.0 -111.08049 29319.0 -112.07591 44046.0 -115.05431 43630.0 -116.07085 30236.0 -125.00558 53990.0 -133.0649 58728.0 -137.05998 23811.0 -143.04921 51685.0 -144.05734 107852.0 -149.04198 61180.0 -153.0369 175741.0 -158.11797 70456.0 -161.06012 99721.0 -162.0676 971826.0 -167.01654 45521.0 -167.05246 131346.0 -171.0114 23364.0 -177.03709 172641.0 -195.04765 2265269.0 - +90.03748 30498.0 +102.00096 69259.0 +109.02874 31641.0 +111.08049 29319.0 +112.07591 44046.0 +115.05431 43630.0 +116.07085 30236.0 +125.00558 53990.0 +133.0649 58728.0 +137.05998 23811.0 +143.04921 51685.0 +144.05734 107852.0 +149.04198 61180.0 +153.0369 175741.0 +158.11797 70456.0 +161.06012 99721.0 +162.0676 971826.0 +167.01654 45521.0 +167.05246 131346.0 +171.0114 23364.0 +177.03709 172641.0 +195.04765 2265269.0 + +COMPOUND_NAME: Butoxycarboxim SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid @@ -376,22 +377,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 -106.03234 330646.0 -120.04782 16624.0 -148.03964 11931.0 -148.04301 1170924.0 -166.05334 738329.0 -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 - +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +COMPOUND_NAME: Furathiocarb SCANNUMBER: 4928 IONMODE: positive SPECTRUMTYPE: Centroid @@ -402,62 +403,62 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 -87.02665 170322.0 -90.03748 426298.0 -91.05442 232061.0 -95.04954 175219.0 -97.01102 504855.0 -105.0702 848188.0 -107.04936 404555.0 -107.08593 329012.0 -109.02874 370826.0 -109.0651 289619.0 -111.0808 200502.0 -115.05464 651489.0 -116.06246 367386.0 -117.07032 300497.0 -118.07793 135317.0 -121.06524 216247.0 -122.03665 593314.0 -123.04434 862460.0 -125.00596 4842440.0 -131.04935 572523.0 -133.0649 1461373.0 -134.01871 277355.0 -134.07285 254631.0 -135.08093 991426.0 -137.05998 186090.0 -139.02167 356706.0 -139.05775 475631.0 -143.04967 427124.0 -144.05734 1163702.0 -145.0649 273080.0 -146.07314 822073.0 -147.04451 460929.0 -147.08089 234097.0 -149.00584 154496.0 -149.04247 1446405.0 -149.06004 3536863.0 -153.00082 192002.0 -153.0374 1282857.0 -161.06012 1492726.0 -162.0676 9461931.0 -163.07562 216378.0 -164.08348 6924294.0 -165.09103 228313.0 -167.01654 354658.0 -167.05304 10929155.0 -171.0114 128914.0 -177.03709 3978125.0 -180.02414 213051.0 -195.04765 11849349.0 - +87.02665 170322.0 +90.03748 426298.0 +91.05442 232061.0 +95.04954 175219.0 +97.01102 504855.0 +105.0702 848188.0 +107.04936 404555.0 +107.08593 329012.0 +109.02874 370826.0 +109.0651 289619.0 +111.0808 200502.0 +115.05464 651489.0 +116.06246 367386.0 +117.07032 300497.0 +118.07793 135317.0 +121.06524 216247.0 +122.03665 593314.0 +123.04434 862460.0 +125.00596 4842440.0 +131.04935 572523.0 +133.0649 1461373.0 +134.01871 277355.0 +134.07285 254631.0 +135.08093 991426.0 +137.05998 186090.0 +139.02167 356706.0 +139.05775 475631.0 +143.04967 427124.0 +144.05734 1163702.0 +145.0649 273080.0 +146.07314 822073.0 +147.04451 460929.0 +147.08089 234097.0 +149.00584 154496.0 +149.04247 1446405.0 +149.06004 3536863.0 +153.00082 192002.0 +153.0374 1282857.0 +161.06012 1492726.0 +162.0676 9461931.0 +163.07562 216378.0 +164.08348 6924294.0 +165.09103 228313.0 +167.01654 354658.0 +167.05304 10929155.0 +171.0114 128914.0 +177.03709 3978125.0 +180.02414 213051.0 +195.04765 11849349.0 + +COMPOUND_NAME: Methabenzthiazuron SCANNUMBER: 3333 IONMODE: positive SPECTRUMTYPE: Centroid @@ -468,21 +469,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 456372.0 -109.01102 367319.0 -123.01394 375280.0 -124.02193 2568680.0 -132.06825 123566.0 -150.02492 9399192.0 -163.03316 152108.0 -165.04836 9598566.0 - +92.0498 456372.0 +109.01102 367319.0 +123.01394 375280.0 +124.02193 2568680.0 +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 +165.04836 9598566.0 + +COMPOUND_NAME: Tebuthiuron SCANNUMBER: 1984 IONMODE: positive SPECTRUMTYPE: Centroid @@ -493,22 +494,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -88.0219 230604.0 -89.01719 2030070.0 -101.04233 435137.0 -116.0279 20609154.0 -141.04826 319289.0 -142.04346 1851694.0 -156.05936 1133851.0 -157.06721 6762498.0 -172.09081 12592908.0 - +88.0219 230604.0 +89.01719 2030070.0 +101.04233 435137.0 +116.0279 20609154.0 +141.04826 319289.0 +142.04346 1851694.0 +156.05936 1133851.0 +157.06721 6762498.0 +172.09081 12592908.0 + +COMPOUND_NAME: Thidiazuron SCANNUMBER: 2185 IONMODE: positive SPECTRUMTYPE: Centroid @@ -519,20 +520,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.04957 154355.0 -94.0652 188105.0 -95.04929 172328.0 -102.0123 2547264.0 -105.04477 127605.0 -120.04464 76344.0 -127.99126 615346.0 - +92.04957 154355.0 +94.0652 188105.0 +95.04929 172328.0 +102.0123 2547264.0 +105.04477 127605.0 +120.04464 76344.0 +127.99126 615346.0 + +COMPOUND_NAME: Ethiofencarb SCANNUMBER: 2307 IONMODE: positive SPECTRUMTYPE: Centroid @@ -543,19 +544,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 42106.0 -105.04477 32913.0 -107.04936 243964.0 -120.08101 4266.0 -134.0966 5759.0 -147.93529 2678.0 - +95.04929 42106.0 +105.04477 32913.0 +107.04936 243964.0 +120.08101 4266.0 +134.0966 5759.0 +147.93529 2678.0 + +COMPOUND_NAME: Methiocarb SCANNUMBER: 2724 IONMODE: positive SPECTRUMTYPE: Centroid @@ -566,17 +567,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -121.06488 799606.0 -122.07284 96691.0 -169.06853 4882474.0 -226.08951 145633.0 - +121.06488 799606.0 +122.07284 96691.0 +169.06853 4882474.0 +226.08951 145633.0 + +COMPOUND_NAME: Carbofuran SCANNUMBER: 1753 IONMODE: positive SPECTRUMTYPE: Centroid @@ -587,23 +588,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05442 804154.0 -95.04929 737907.0 -105.03379 225770.0 -105.04506 153330.0 -111.04436 105844.0 -119.04944 164758.0 -119.0857 227890.0 -123.04434 10121862.0 -137.05997 448261.0 -147.08089 104307.0 - +91.05442 804154.0 +95.04929 737907.0 +105.03379 225770.0 +105.04506 153330.0 +111.04436 105844.0 +119.04944 164758.0 +119.0857 227890.0 +123.04434 10121862.0 +137.05997 448261.0 +147.08089 104307.0 + +COMPOUND_NAME: Chloroxuron SCANNUMBER: 4866 IONMODE: positive SPECTRUMTYPE: Centroid @@ -614,47 +615,47 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -94.04169 27706.0 -98.99973 58512.0 -106.06546 243512.0 -118.06519 562204.0 -119.07315 45536.0 -120.081 78773.0 -126.99488 83528.0 -128.06239 310868.0 -129.01042 87060.0 -139.00583 288886.0 -145.0649 99810.0 -146.06033 24021.0 -147.06796 35662.0 -149.01559 36207.0 -152.00261 21619.0 -154.06534 101982.0 -155.06065 198243.0 -155.07309 108829.0 -163.03091 1196885.0 -163.08679 138657.0 -164.09476 19883.0 -168.05711 61850.0 -173.50755 33783.0 -175.03131 42262.0 -182.05989 34322.0 -183.06813 160230.0 -190.04181 279261.0 -191.02574 49125.0 -211.06313 28451.0 -218.03699 1977628.0 -219.04449 20961.0 -233.15379 75598.0 -246.03224 40845.0 -249.18484 96150.0 - +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 + +COMPOUND_NAME: Chlortoluron SCANNUMBER: 2586 IONMODE: positive SPECTRUMTYPE: Centroid @@ -665,27 +666,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -89.03883 57032.0 -95.04929 125786.0 -96.04461 17062.0 -98.99973 31149.0 -104.04956 355337.0 -105.04477 72262.0 -105.05748 49060.0 -113.01541 282031.0 -125.01533 380427.0 -132.04463 44913.0 -133.05254 86668.0 -140.02612 1662428.0 -153.02165 91587.0 -168.02145 83345.0 - +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 + +COMPOUND_NAME: Cycluron SCANNUMBER: 2273 IONMODE: positive SPECTRUMTYPE: Centroid @@ -696,17 +697,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.07108 1303776.0 -111.11694 18709.0 -147.92079 14411.0 -147.93768 15209.0 - +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 + +COMPOUND_NAME: Diethofencarb SCANNUMBER: 3582 IONMODE: positive SPECTRUMTYPE: Centroid @@ -717,20 +718,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -152.07103 98482.0 -180.06563 117586.0 -180.10194 441784.0 -198.0762 507187.0 -208.09682 172166.0 -226.10776 6612320.0 -268.15411 115526.0 - +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 + +COMPOUND_NAME: Diflubenzuron SCANNUMBER: 5619 IONMODE: positive SPECTRUMTYPE: Centroid @@ -741,16 +742,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -141.01498 340685.0 -158.04167 9035608.0 -311.03952 2283440.0 - +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 + +COMPOUND_NAME: Diuron SCANNUMBER: 3192 IONMODE: positive SPECTRUMTYPE: Centroid @@ -761,21 +762,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -123.99487 30141.0 -125.00295 82231.0 -132.96072 233186.0 -151.03258 25890.0 -152.99777 66942.0 -159.97182 940217.0 -172.96721 73012.0 -187.96654 38425.0 - +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 + +COMPOUND_NAME: Dioxacarb SCANNUMBER: 1320 IONMODE: positive SPECTRUMTYPE: Centroid @@ -786,19 +787,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 26554.0 -123.04434 805609.0 -162.05486 264649.0 -167.07042 1519113.0 -208.95668 21966.0 -224.12801 18664.0 - +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 + +COMPOUND_NAME: Bendiocarb SCANNUMBER: 1667 IONMODE: positive SPECTRUMTYPE: Centroid @@ -809,17 +810,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -109.02843 576717.0 -167.07042 2075283.0 -224.092 50305.0 -224.12801 22894.0 - +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 + +COMPOUND_NAME: Fenobucarb SCANNUMBER: 2735 IONMODE: positive SPECTRUMTYPE: Centroid @@ -830,18 +831,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -95.04929 2304002.0 -151.1118 339052.0 -152.07103 1283617.0 -208.13309 261671.0 -208.15242 67196.0 - +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 + +COMPOUND_NAME: Flufenoxuron SCANNUMBER: 7794 IONMODE: positive SPECTRUMTYPE: Centroid @@ -852,22 +853,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -140.03102 198040.0 -141.01498 8731300.0 -141.02489 125031.0 -158.04167 5469943.0 -306.03055 226666.0 -326.76685 460767.0 -328.76389 301405.0 -407.68225 401379.0 -409.68002 103253.0 - +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +COMPOUND_NAME: Fluometuron SCANNUMBER: 1879 IONMODE: positive SPECTRUMTYPE: Centroid @@ -878,27 +879,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -133.02617 72647.0 -140.03056 412576.0 -141.02579 30382.0 -145.02599 1001995.0 -148.03093 43335.0 -160.03375 16242.0 -160.037 1435798.0 -163.0365 19807.0 -168.02554 576288.0 -173.03194 272722.0 -173.50755 34131.0 -178.04784 113811.0 -188.03226 109696.0 -192.06305 82452.0 - +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 + +COMPOUND_NAME: Forchlorfenuron SCANNUMBER: 3521 IONMODE: positive SPECTRUMTYPE: Centroid @@ -909,19 +910,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.04498 1144138.0 -94.06544 222850.0 -111.05567 15214406.0 -129.02182 20609304.0 -137.03458 1954463.0 -155.00107 2962225.0 - +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 + +COMPOUND_NAME: 3-Hydroxycarbofuran SCANNUMBER: 1109 IONMODE: positive SPECTRUMTYPE: Centroid @@ -932,20 +933,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -135.08051 61121.0 -163.07562 1270756.0 -181.08611 3459316.0 -207.06541 67306.0 -208.95668 38515.0 -220.09669 446913.0 -238.10802 398788.0 - +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 + +COMPOUND_NAME: Indoxacarb SCANNUMBER: 7519 IONMODE: positive SPECTRUMTYPE: Centroid @@ -956,51 +957,51 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 -104.04956 303700.0 -127.04175 99545.0 -128.06201 117126.0 -132.04463 290691.0 -134.0237 264912.0 -137.0152 94534.0 -142.06526 75186.0 -149.01559 214826.0 -150.0106 1405054.0 -155.06065 232073.0 -160.05058 254333.0 -162.01057 1521152.0 -163.01862 86648.0 -163.03091 132653.0 -164.02652 208730.0 -165.03412 90438.0 -167.0258 357529.0 -168.02145 1690027.0 -174.99464 101678.0 -177.01054 92638.0 -177.03394 231314.0 -179.02611 358184.0 -180.02089 413839.0 -182.03682 119810.0 -189.02151 643960.0 -190.00526 1446936.0 -190.04744 486518.0 -194.03688 93119.0 -195.02061 551503.0 -203.01863 7362278.0 -204.00897 308332.0 -207.02065 269934.0 -208.01628 221573.0 -215.04312 81774.0 -217.01668 489943.0 -218.04218 536326.0 -219.03232 457473.0 -223.01553 87858.0 - +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 + +COMPOUND_NAME: Iprovalicarb SCANNUMBER: 3798 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1011,22 +1012,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -116.07085 2061421.0 -117.10262 213026.0 -119.0857 8088768.0 -144.06569 976637.0 -158.11795 349762.0 -161.09248 110448.0 -186.11298 1809182.0 -203.13902 3619220.0 -321.21719 658523.0 - +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 + +COMPOUND_NAME: Isoproturon SCANNUMBER: 2221 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1037,40 +1038,40 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -91.05442 804905.0 -92.04957 254047.0 -93.0575 33128.0 -93.07003 116103.0 -94.06519 63492.0 -95.04929 164116.0 -103.05439 51947.0 -104.0621 43995.0 -105.04477 78368.0 -105.06991 101627.0 -106.06517 86652.0 -107.08415 19657.0 -107.08563 575392.0 -108.08108 26529.0 -109.0651 34575.0 -115.05431 109513.0 -117.06998 312366.0 -118.06519 123299.0 -119.0606 36796.0 -119.07315 606574.0 -120.04464 242145.0 -132.08089 72884.0 -134.0966 1730390.0 -137.09615 58215.0 -147.0919 129941.0 -162.09142 42617.0 -165.10242 74899.0 - +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 + +COMPOUND_NAME: Linuron SCANNUMBER: 3991 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1081,30 +1082,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -123.99524 160993.0 -125.00295 934482.0 -126.01085 53171.0 -127.0187 34132.0 -132.96072 2098030.0 -133.96875 42332.0 -142.00574 58394.0 -153.02165 907640.0 -154.02942 31975.0 -159.97182 1453641.0 -160.97951 1564652.0 -165.02161 76894.0 -167.0009 34764.0 -173.98759 32777.0 -181.0168 457538.0 -182.02429 570846.0 -216.99352 182540.0 - +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 + +COMPOUND_NAME: Metobromuron SCANNUMBER: 2948 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1115,28 +1116,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -90.03403 60649.0 -91.04183 2389714.0 -92.04957 214805.0 -93.0575 47461.0 -110.06014 105724.0 -119.0606 1438162.0 -120.06829 52547.0 -131.06062 84354.0 -142.94916 1281698.0 -147.05553 745419.0 -148.06332 717928.0 -169.95995 3654354.0 -170.96819 2866842.0 -183.97557 70285.0 -226.98169 352678.0 - +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 + +COMPOUND_NAME: Monolinuron SCANNUMBER: 2345 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1147,29 +1148,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.03403 245033.0 -91.04183 266487.0 -92.0498 149734.0 -93.0575 65470.0 -98.99973 5081895.0 -100.00744 171810.0 -119.0606 1725493.0 -120.06829 76212.0 -126.01085 4292995.0 -127.01831 4179362.0 -131.06062 91755.0 -140.02657 95768.0 -141.02174 52283.0 -147.05553 873918.0 -148.06332 1071865.0 -183.03224 448058.0 - +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 + +COMPOUND_NAME: Fenoxycarb SCANNUMBER: 6056 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1180,17 +1181,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -88.03963 3398675.0 -116.07085 7870537.0 -256.09756 3714539.0 -302.13986 4154405.0 - +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 + +COMPOUND_NAME: Fenuron SCANNUMBER: 1173 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1201,21 +1202,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -90.94795 13666.0 -92.04957 465012.0 -93.0575 10288.0 -95.0478 10698.0 -95.04929 620773.0 -104.96333 7099.0 -105.04477 391134.0 -120.04464 89335.0 - +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 + +COMPOUND_NAME: Isoprocarb SCANNUMBER: 2001 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1226,17 +1227,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -95.04929 1741248.0 -137.09615 1255669.0 -152.07103 658146.0 -194.11743 393850.0 - +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +COMPOUND_NAME: Pyraclostrobin SCANNUMBER: 8910 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1247,24 +1248,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -162.0554 983545.0 -163.06332 1950324.0 -164.07108 4818863.0 -194.08186 23217608.0 -296.05423 282175.0 -296.05969 5986147.0 -324.05402 1024635.0 -356.07611 701579.0 -356.08151 2958382.0 -357.08807 317478.0 -388.10776 6476718.0 - +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 + +COMPOUND_NAME: Siduron_1 SCANNUMBER: 3358 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1275,21 +1276,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 933541.0 -93.0575 170423.0 -94.06544 14211722.0 -95.04929 2073643.0 -97.10134 599721.0 -105.04506 1075144.0 -120.04464 1602718.0 -137.07117 1760320.0 - +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 + +COMPOUND_NAME: Siduron_2 SCANNUMBER: 3451 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1300,21 +1301,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.04957 227079.0 -93.0575 48287.0 -94.06519 3308508.0 -95.04929 491391.0 -97.10134 147324.0 -105.04477 331107.0 -120.04464 414038.0 -137.07117 494688.0 - +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 + +COMPOUND_NAME: Thiobencarb SCANNUMBER: 6489 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1325,16 +1326,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -89.03883 1114558.0 -98.99973 585236.0 -125.01533 28327212.0 - +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 + +COMPOUND_NAME: Triflumuron SCANNUMBER: 5946 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1345,20 +1346,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -113.01541 658622.0 -129.01042 138249.0 -138.011 140957.0 -138.99484 9851099.0 -139.00452 474854.0 -156.02116 3353307.0 -178.04784 200379.0 - +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 + +COMPOUND_NAME: Propham SCANNUMBER: 3629 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1369,26 +1370,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -91.05442 8291.0 -93.0575 2806.0 -95.04929 8647.0 -96.04461 67785.0 -97.02845 206258.0 -105.0335 4841.0 -105.04477 6538.0 -106.02882 185730.0 -109.02843 2611.0 -117.0574 2236.0 -124.03935 187312.0 -134.0237 14609.0 -152.0343 3135.0 - +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 + +COMPOUND_NAME: Propoxur SCANNUMBER: 1562 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1399,19 +1400,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.03366 11976.0 -111.04436 1112660.0 -153.09126 254920.0 -168.06589 785437.0 -199.97662 26875.0 -210.11256 38244.0 - +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 + +COMPOUND_NAME: Neburon SCANNUMBER: 4942 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1422,25 +1423,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -88.11217 614563.0 -114.09161 31817.0 -123.99487 30163.0 -125.00258 66386.0 -127.01831 315476.0 -132.96072 198326.0 -152.99777 149347.0 -159.97182 1502459.0 -161.98734 127589.0 -172.9666 45053.0 -173.50816 20256.0 -187.96652 106090.0 - +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 + +COMPOUND_NAME: Pirimicarb SCANNUMBER: 1410 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1451,29 +1452,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.07622 1062158.0 -94.05271 17085.0 -109.07641 1234692.0 -123.0557 18419.0 -124.06345 155955.0 -137.07117 726268.0 -138.0789 659866.0 -139.08681 37108.0 -150.10287 446134.0 -152.08211 433568.0 -166.09756 38582.0 -167.10577 250650.0 -168.11327 14402.0 -180.11363 53047.0 -182.12914 1046026.0 -195.16029 68565.0 - +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 + +COMPOUND_NAME: Promecarb SCANNUMBER: 3089 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1484,16 +1485,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -109.0651 1911986.0 -151.1118 3833728.0 -208.13309 173991.0 - +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 + +COMPOUND_NAME: Ametryn SCANNUMBER: 2984 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1504,28 +1505,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 494786.0 -91.03273 2410460.0 -96.05421 57071.0 -96.05572 4102907.0 -102.03746 125646.0 -110.04619 527391.0 -113.08218 433234.0 -116.0279 3479269.0 -138.07761 1659836.0 -140.09331 43027.0 -144.05919 1428619.0 -158.04967 1355067.0 -184.06534 61690.0 -186.08095 4152044.0 -228.12772 94575.0 - +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 + +COMPOUND_NAME: Azoxystrobin SCANNUMBER: 7002 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1536,59 +1537,59 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 -120.04499 298934.0 -129.04543 475852.0 -130.0406 263606.0 -133.05293 386291.0 -134.06076 1413032.0 -141.04556 164042.0 -143.06114 793237.0 -145.02927 438571.0 -145.0527 469026.0 -155.06116 174099.0 -156.04523 1265874.0 -169.04019 657911.0 -170.04799 171763.0 -171.03239 360415.0 -171.05582 571918.0 -172.03992 1796369.0 -173.04782 282353.0 -177.05542 349400.0 -182.04868 292236.0 -182.0724 305597.0 -183.05617 4029271.0 -199.05089 723420.0 -200.03506 1025293.0 -201.04263 1807636.0 -201.06636 510108.0 -210.04311 1974682.0 -210.0668 342264.0 -211.05078 355209.0 -216.06657 1168439.0 -246.07988 182890.0 -272.0834 1282380.0 -273.06769 795436.0 -273.0907 1168355.0 -274.07443 221912.0 -275.08304 260482.0 -287.08322 453884.0 -288.06744 172169.0 -300.07855 1244681.0 -301.08551 3241347.0 -312.07855 219216.0 -315.10245 205186.0 -316.10916 292099.0 -328.07382 3766201.0 -329.08087 15964814.0 -344.10461 2718360.0 -372.10004 167044.0 - +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 + +COMPOUND_NAME: Benalaxyl SCANNUMBER: 7850 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1599,21 +1600,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05441 11560916.0 -105.0702 367839.0 -106.06546 647312.0 -120.081 385637.0 -121.08883 11501126.0 -122.09673 517871.0 -133.08878 546024.0 -148.11217 23207426.0 - +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 + +COMPOUND_NAME: Boscalid SCANNUMBER: 6328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1624,40 +1625,40 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -96.04461 588528.0 -111.99506 131288.0 -112.03961 562594.0 -114.01087 183518.0 -130.00558 256565.0 -139.99011 1220289.0 -152.06248 66998.0 -216.08105 60699.0 -227.07349 93814.0 -228.08148 96430.0 -229.08876 93365.0 -230.03716 77307.0 -238.04195 58994.0 -242.08464 181011.0 -243.09259 680474.0 -244.09969 317520.0 -253.07672 424600.0 -254.08458 657164.0 -264.05807 118437.0 -270.07944 187992.0 -271.08762 5868577.0 -272.09424 5476461.0 -279.0686 68522.0 -289.05276 1245064.0 -305.04871 107573.0 -306.05643 72921.0 -307.06335 2958245.0 - +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 + +COMPOUND_NAME: Carbetamide SCANNUMBER: 2756 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1668,25 +1669,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.07622 86855.0 -100.07591 86451.0 -118.08654 1614784.0 -120.04464 757563.0 -126.01047 99599.0 -138.05496 54640.0 -144.06567 88684.0 -164.0705 45687.0 -192.0659 2143350.0 -237.07993 102575.0 -237.09068 314588.0 -237.12401 187935.0 - +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 + +COMPOUND_NAME: Carfentrazone ethyl SCANNUMBER: 6914 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1697,88 +1698,88 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 -87.03558 102938.0 -92.03108 108928.0 -140.99028 93612.0 -168.00159 290200.0 -168.98535 256214.0 -169.00954 280404.0 -169.99326 139258.0 -176.0387 59605.0 -176.96758 2472383.0 -183.0123 267100.0 -183.99632 81664.0 -186.01216 91455.0 -194.98845 136592.0 -195.99637 326492.0 -197.00471 52605.0 -201.9623 154634.0 -203.97847 447264.0 -204.96245 1832179.0 -206.02895 92544.0 -207.03662 171674.0 -209.02803 384802.0 -209.99982 113563.0 -211.00719 472507.0 -212.01517 66934.0 -213.00288 312895.0 -214.01096 51013.0 -215.02534 55407.0 -220.9915 95557.0 -221.97609 58129.0 -222.00006 181469.0 -223.00748 74723.0 -223.9912 1241221.0 -226.03568 99992.0 -227.98999 56867.0 -228.9734 154659.0 -228.99759 849754.0 -229.9576 291454.0 -230.96507 364210.0 -231.97353 309882.0 -232.98094 634253.0 -233.00957 190835.0 -233.99303 64478.0 -236.01566 50291.0 -239.00291 79639.0 -240.99757 4112806.0 -242.00581 1279056.0 -246.98367 100821.0 -248.98016 83634.0 -248.9865 48588.0 -249.9944 112801.0 -251.02658 84213.0 -252.03403 720952.0 -256.96869 464576.0 -257.95212 120792.0 -258.96021 600062.0 -261.00433 486923.0 -268.00449 56951.0 -268.99277 70677.0 -270.00082 107703.0 -270.98462 439596.0 -274.97897 367619.0 -276.97476 4577284.0 -280.02945 127558.0 -282.0246 396042.0 -284.96323 117220.0 -288.01102 1894072.0 -290.03122 319337.0 -298.97946 85527.0 -302.03137 2921622.0 -303.0383 181158.0 -316.00662 372285.0 -318.00153 484008.0 -320.04153 58056.0 -338.00775 410316.0 -345.99677 2618042.0 - +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 + +COMPOUND_NAME: Chlorantraniliprole SCANNUMBER: 5260 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1789,17 +1790,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -283.92297 5735542.0 -450.93774 4907420.0 -463.96796 71876.0 -481.97949 1501231.0 - +283.92297 5735542.0 +450.93774 4907420.0 +463.96796 71876.0 +481.97949 1501231.0 + +COMPOUND_NAME: Clofentezine SCANNUMBER: 9818 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1810,18 +1811,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -92.0498 44376.0 -102.03414 382179.0 -120.04463 495630.0 -130.04021 2783936.0 -138.01057 2494447.0 - +92.0498 44376.0 +102.03414 382179.0 +120.04463 495630.0 +130.04021 2783936.0 +138.01057 2494447.0 + +COMPOUND_NAME: Cyprodinil SCANNUMBER: 5584 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1832,81 +1833,81 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 -89.03882 250501.0 -91.05441 2917894.0 -92.0498 1832571.0 -92.06236 327913.0 -93.0575 7935048.0 -94.06544 551055.0 -95.04928 1106686.0 -104.04984 578815.0 -105.04505 751939.0 -106.06546 3348979.0 -107.07314 366893.0 -108.06842 996581.0 -108.08108 5293585.0 -109.0761 435067.0 -110.06014 373109.0 -115.0543 340655.0 -116.0497 1136768.0 -117.0574 936588.0 -118.05279 3491518.0 -118.06519 1243941.0 -119.06059 3591314.0 -123.09197 364628.0 -124.07606 563904.0 -130.06528 192669.0 -131.06062 1377516.0 -132.06825 1932161.0 -133.07642 3211678.0 -134.06033 753709.0 -142.06525 584454.0 -143.06068 1778669.0 -143.07307 279220.0 -144.05594 191195.0 -144.08099 2104332.0 -145.07616 882365.0 -149.07127 251299.0 -156.06825 169085.0 -157.0762 329957.0 -158.0838 181590.0 -159.09198 963940.0 -165.06998 303199.0 -167.06058 287846.0 -167.07332 1087973.0 -168.06824 523675.0 -168.08109 896186.0 -169.07619 575896.0 -170.0843 204211.0 -171.09184 238779.0 -181.07629 410526.0 -182.08427 540213.0 -182.09682 243307.0 -183.07944 619682.0 -183.09206 583441.0 -184.08746 1461784.0 -185.10789 904319.0 -191.07323 180652.0 -193.07642 1237200.0 -194.08405 2240403.0 -196.08698 270421.0 -197.09528 430359.0 -198.10313 664506.0 -199.11044 212040.0 -207.0918 1191559.0 -208.10004 666594.0 -209.10754 1644491.0 -210.10275 4134248.0 -211.11086 699261.0 -224.1181 912227.0 -226.13422 16374867.0 - +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 +165.06998 303199.0 +167.06058 287846.0 +167.07332 1087973.0 +168.06824 523675.0 +168.08109 896186.0 +169.07619 575896.0 +170.0843 204211.0 +171.09184 238779.0 +181.07629 410526.0 +182.08427 540213.0 +182.09682 243307.0 +183.07944 619682.0 +183.09206 583441.0 +184.08746 1461784.0 +185.10789 904319.0 +191.07323 180652.0 +193.07642 1237200.0 +194.08405 2240403.0 +196.08698 270421.0 +197.09528 430359.0 +198.10313 664506.0 +199.11044 212040.0 +207.0918 1191559.0 +208.10004 666594.0 +209.10754 1644491.0 +210.10275 4134248.0 +211.11086 699261.0 +224.1181 912227.0 +226.13422 16374867.0 + +COMPOUND_NAME: Cyromazine_1 SCANNUMBER: 614 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1917,22 +1918,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -85.05116 569181.0 -108.05576 364390.0 -110.0462 49797.0 -125.08251 178192.0 -127.07288 24861.0 -139.07271 33973.0 -150.0777 7345.0 -151.07292 35146.0 -167.10403 54669.0 - +85.05116 569181.0 +108.05576 364390.0 +110.0462 49797.0 +125.08251 178192.0 +127.07288 24861.0 +139.07271 33973.0 +150.0777 7345.0 +151.07292 35146.0 +167.10403 54669.0 + +COMPOUND_NAME: Cyromazine_2 SCANNUMBER: 946 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1943,25 +1944,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.05095 323769.0 -100.08693 5287.0 -108.05576 223896.0 -110.0462 30873.0 -112.06189 4105.0 -125.08213 95867.0 -127.07288 11228.0 -139.07271 22781.0 -150.0777 3986.0 -151.07292 16833.0 -155.01868 3272.0 -167.10403 33800.0 - +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 +110.0462 30873.0 +112.06189 4105.0 +125.08213 95867.0 +127.07288 11228.0 +139.07271 22781.0 +150.0777 3986.0 +151.07292 16833.0 +155.01868 3272.0 +167.10403 33800.0 + +COMPOUND_NAME: Dimoxystrobin SCANNUMBER: 7508 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1972,38 +1973,38 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -89.03882 267042.0 -91.05465 1177860.0 -92.05786 587003.0 -106.06546 63219.0 -116.0497 4287725.0 -117.0574 207058.0 -118.06553 62777.0 -121.06523 72575.0 -121.08883 992075.0 -122.09238 613096.0 -134.06033 559976.0 -135.08092 79495.0 -148.07639 58182.0 -148.11266 1671042.0 -149.10986 53924.0 -149.11572 1649040.0 -178.0778 129475.0 -180.08119 207313.0 -193.10162 104706.0 -194.09711 110382.0 -195.10469 223024.0 -221.09647 105352.0 -222.09152 46935.0 -222.10396 66419.0 -223.09956 719508.0 - +89.03882 267042.0 +91.05465 1177860.0 +92.05786 587003.0 +106.06546 63219.0 +116.0497 4287725.0 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IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenpyroximate RETENTION_TIME: 7.825895 PRECURSOR_MZ: 422.2081 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 90 -91.04206 117996.0 -91.05465 106024.0 -92.0498 87696.0 -93.05774 260654.0 -94.04169 108699.0 -95.04953 62385.0 -95.06073 350683.0 -96.06861 923552.0 -104.04984 232471.0 -106.06546 218843.0 -107.02439 77423.0 -107.04966 430579.0 -109.04004 148437.0 -110.0716 266167.0 -111.05566 267693.0 -112.06348 143921.0 -113.07121 165810.0 -117.05774 475621.0 -118.06553 207059.0 -121.0638 98676.0 -121.07632 211577.0 -122.07175 1015735.0 -123.05569 588803.0 -124.05084 136544.0 -129.05762 234973.0 -130.06567 646047.0 -131.06102 64470.0 -131.07352 162979.0 -132.04504 124496.0 -132.06866 204911.0 -135.04469 1656891.0 -136.05099 82782.0 -137.05911 95506.0 -138.06671 5569473.0 -139.0507 103856.0 -141.05769 86459.0 -142.05298 63910.0 -142.0657 196862.0 -143.06068 233150.0 -143.07355 214610.0 -144.0448 925002.0 -144.06847 64229.0 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440265.0 +158.06033 63862.0 +158.08434 1135306.0 +159.06828 1092296.0 +159.09198 191557.0 +160.07613 68662.0 +169.07677 248853.0 +170.06049 475510.0 +170.0843 65958.0 +171.05582 124587.0 +171.09184 186652.0 +172.07626 63322.0 +172.08717 90299.0 +173.07166 613565.0 +174.07939 186701.0 +174.10281 124566.0 +183.0555 60224.0 +185.0714 282332.0 +186.05576 83272.0 +186.10275 837404.0 +187.08711 307005.0 +187.11115 179545.0 +188.08208 68182.0 +188.09454 56664.0 +189.10245 172485.0 +197.0715 161124.0 +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 +200.08215 638373.0 +201.10309 239504.0 +202.09793 790032.0 +214.09836 4878472.0 +215.10576 1548726.0 +230.09335 285190.0 +231.10078 772223.0 +366.14682 271014.0 + +COMPOUND_NAME: Flonicamid SCANNUMBER: 1609 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2175,35 +2176,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -98.04052 1513015.0 -101.01998 130358.0 -126.03515 270418.0 -128.0309 1130827.0 -129.03873 894240.0 -134.04785 187862.0 -135.03584 106359.0 -136.04333 85854.0 -140.03102 72212.0 -144.02579 576288.0 -146.02148 1739781.0 -147.02966 723489.0 -148.03722 5717933.0 -153.04604 178370.0 -155.04199 750642.0 -156.02586 62411.0 -164.03217 431199.0 -174.01654 1374723.0 -175.0481 152887.0 -176.0318 1685318.0 -183.0369 1014810.0 -203.04269 761411.0 - +98.04052 1513015.0 +101.01998 130358.0 +126.03515 270418.0 +128.0309 1130827.0 +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 +136.04333 85854.0 +140.03102 72212.0 +144.02579 576288.0 +146.02148 1739781.0 +147.02966 723489.0 +148.03722 5717933.0 +153.04604 178370.0 +155.04199 750642.0 +156.02586 62411.0 +164.03217 431199.0 +174.01654 1374723.0 +175.0481 152887.0 +176.0318 1685318.0 +183.0369 1014810.0 +203.04269 761411.0 + +COMPOUND_NAME: Fluoxastrobin SCANNUMBER: 7721 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2214,98 +2215,98 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 -90.03426 262008.0 -93.0339 81235.0 -95.04953 126363.0 -104.04984 132927.0 -105.04505 96553.0 -106.02911 119639.0 -111.04436 132213.0 -118.05279 109270.0 -119.03689 143696.0 -120.04464 501451.0 -122.04026 150489.0 -129.01041 330269.0 -129.04503 292390.0 -130.02905 326516.0 -130.04021 649052.0 -132.04463 118853.0 -134.04034 93930.0 -138.011 2207225.0 -138.99483 184424.0 -139.00627 992155.0 -144.03229 102927.0 -145.04005 956703.0 -150.03526 1178492.0 -151.00616 106379.0 -154.04019 85122.0 -157.04028 88434.0 -159.036 96008.0 -160.02722 141264.0 -160.04352 103289.0 -161.03488 323066.0 -162.03548 140596.0 -162.04268 203634.0 -162.0554 114359.0 -163.00633 194952.0 -163.05046 168483.0 -164.03441 768408.0 -168.00159 464518.0 -170.03549 190735.0 -175.03069 390492.0 -176.0387 156295.0 -178.02998 1064297.0 -179.00104 397625.0 -183.99632 171687.0 -188.03847 7591765.0 -188.05785 92062.0 -189.04591 91704.0 -190.04181 129380.0 -191.02574 180590.0 -202.04166 121581.0 -205.04123 347646.0 -205.06093 241613.0 -214.00674 231209.0 -214.0412 97985.0 -216.05721 78878.0 -218.03612 98376.0 -223.00748 102872.0 -223.9912 115573.0 -225.05933 90781.0 -228.04449 112509.0 -229.02827 136264.0 -230.03622 724472.0 -240.04454 142077.0 -241.05283 128789.0 -244.05261 88750.0 -246.0312 274116.0 -251.06181 83031.0 -252.06947 77596.0 -255.03178 103007.0 -257.04721 91609.0 -266.01273 226670.0 -274.06223 117152.0 -277.06509 115503.0 -278.07285 221625.0 -279.05734 137186.0 -280.06467 243149.0 -304.0531 127719.0 -306.0679 3047910.0 -313.04251 87383.0 -315.03339 303129.0 -318.06851 266951.0 -331.0636 304000.0 -340.02972 444209.0 -342.04449 118004.0 -367.03973 216560.0 -383.03424 104628.0 - +90.03426 262008.0 +93.0339 81235.0 +95.04953 126363.0 +104.04984 132927.0 +105.04505 96553.0 +106.02911 119639.0 +111.04436 132213.0 +118.05279 109270.0 +119.03689 143696.0 +120.04464 501451.0 +122.04026 150489.0 +129.01041 330269.0 +129.04503 292390.0 +130.02905 326516.0 +130.04021 649052.0 +132.04463 118853.0 +134.04034 93930.0 +138.011 2207225.0 +138.99483 184424.0 +139.00627 992155.0 +144.03229 102927.0 +145.04005 956703.0 +150.03526 1178492.0 +151.00616 106379.0 +154.04019 85122.0 +157.04028 88434.0 +159.036 96008.0 +160.02722 141264.0 +160.04352 103289.0 +161.03488 323066.0 +162.03548 140596.0 +162.04268 203634.0 +162.0554 114359.0 +163.00633 194952.0 +163.05046 168483.0 +164.03441 768408.0 +168.00159 464518.0 +170.03549 190735.0 +175.03069 390492.0 +176.0387 156295.0 +178.02998 1064297.0 +179.00104 397625.0 +183.99632 171687.0 +188.03847 7591765.0 +188.05785 92062.0 +189.04591 91704.0 +190.04181 129380.0 +191.02574 180590.0 +202.04166 121581.0 +205.04123 347646.0 +205.06093 241613.0 +214.00674 231209.0 +214.0412 97985.0 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-130.02905 2402830.0 -145.02599 877135.0 -166.06538 168609.0 -173.02094 3306207.0 -194.0601 203214.0 -214.06641 383897.0 -222.05511 217155.0 -242.05533 161728.0 -242.06139 15929322.0 -262.06796 878870.0 - +111.04436 4020810.0 +121.03985 3392917.0 +130.02905 2402830.0 +145.02599 877135.0 +166.06538 168609.0 +173.02094 3306207.0 +194.0601 203214.0 +214.06641 383897.0 +222.05511 217155.0 +242.05533 161728.0 +242.06139 15929322.0 +262.06796 878870.0 + +COMPOUND_NAME: Furalaxyl SCANNUMBER: 3970 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2345,14 +2346,14 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -95.01299 22120298.0 - +95.01299 22120298.0 + +COMPOUND_NAME: Imazalil SCANNUMBER: 2732 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2363,30 +2364,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -102.04659 83349.0 -109.0761 370634.0 -122.99966 169161.0 -129.07021 173674.0 -137.01562 175055.0 -138.02319 151710.0 -141.0703 676682.0 -149.01559 103927.0 -150.02344 201572.0 -158.97626 8128112.0 -164.03893 173925.0 -172.99223 1736974.0 -175.03131 122074.0 -176.0387 901695.0 -186.97179 139839.0 -200.98682 142186.0 -255.00883 411510.0 - +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 + +COMPOUND_NAME: Imidacloprid SCANNUMBER: 2109 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2397,49 +2398,49 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 -99.05553 45726.0 -105.04505 49039.0 -106.06546 54345.0 -107.06065 64812.0 -113.00283 42520.0 -119.04804 44604.0 -119.06059 69901.0 -120.05593 48869.0 -126.01085 269914.0 -127.01869 53555.0 -128.02625 263416.0 -131.06062 65155.0 -132.05562 39478.0 -133.06364 158210.0 -133.076 126641.0 -134.07159 138270.0 -141.02173 133666.0 -146.05891 66316.0 -146.0717 317182.0 -147.06651 418911.0 -148.08702 165957.0 -158.07153 211685.0 -159.06667 39062.0 -159.07906 265140.0 -166.01717 43422.0 -167.03738 137027.0 -173.08266 507123.0 -174.09048 481291.0 -175.09782 2784924.0 -180.03256 49532.0 -181.02791 160573.0 -191.09306 100802.0 -194.04849 73037.0 -208.05171 91411.0 -209.05724 1316587.0 -209.05885 3531093.0 - +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 +134.07159 138270.0 +141.02173 133666.0 +146.05891 66316.0 +146.0717 317182.0 +147.06651 418911.0 +148.08702 165957.0 +158.07153 211685.0 +159.06667 39062.0 +159.07906 265140.0 +166.01717 43422.0 +167.03738 137027.0 +173.08266 507123.0 +174.09048 481291.0 +175.09782 2784924.0 +180.03256 49532.0 +181.02791 160573.0 +191.09306 100802.0 +194.04849 73037.0 +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 + +COMPOUND_NAME: Mandipropamid SCANNUMBER: 7168 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2450,18 +2451,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -204.10207 530532.0 -328.11053 16472820.0 -356.10495 7175862.0 -412.04471 215694.0 -412.13226 2828841.0 - 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-129.04503 342815.0 -129.05762 223642.0 -129.07021 809903.0 -130.04021 505143.0 -130.05293 226615.0 -130.06528 631733.0 -131.06062 6745162.0 -132.06825 1922003.0 -139.05466 759207.0 -139.08679 888214.0 -140.0497 2660486.0 -141.05769 432867.0 -142.06525 4535240.0 -143.06068 6551342.0 -143.07307 827696.0 -146.06033 239932.0 -146.0717 582762.0 -147.07945 1981982.0 -149.07127 472905.0 -152.06248 907036.0 -153.06992 747588.0 -154.06532 634466.0 -155.06065 477098.0 -156.06825 343240.0 -156.08081 938982.0 -157.0762 689823.0 -157.08888 215289.0 -158.08434 241364.0 -159.09198 967686.0 -160.07613 1334605.0 -165.05745 274138.0 -166.06538 1659086.0 -167.06058 783829.0 -167.07332 1978108.0 -168.06824 5290008.0 -168.08109 220063.0 -169.06438 286507.0 -169.07619 592750.0 -170.0968 225887.0 -178.06569 490619.0 -179.06082 272597.0 -179.07304 1573880.0 -180.08119 4503916.0 -181.07629 4276790.0 -181.08871 558180.0 -182.08427 8178091.0 -182.09682 299282.0 -183.07944 1118528.0 -183.09206 3652070.0 -184.08746 3084619.0 -184.09952 366883.0 -185.0714 378043.0 -190.06572 671329.0 -191.06046 256444.0 -191.07323 287427.0 -192.06876 5238670.0 -193.07642 340761.0 -194.0717 335171.0 -194.08405 455850.0 -195.09225 1664615.0 -196.0995 1003846.0 -197.09528 319437.0 -197.10789 734438.0 -205.07669 7605397.0 -206.08452 12079029.0 -207.0798 627312.0 -207.0918 5892684.0 -208.08714 6327165.0 -208.09923 895713.0 -209.09537 7619410.0 -221.09558 532629.0 -222.10307 5281894.0 -223.11121 2054946.0 -224.119 13923746.0 - +89.03882 517274.0 +90.03403 2492239.0 +91.04182 279822.0 +91.05441 689902.0 +92.0498 1156467.0 +93.0575 1581720.0 +94.04169 907699.0 +94.06544 4247548.0 +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 +105.04505 4799141.0 +105.05748 280682.0 +106.05285 481449.0 +106.06546 21345988.0 +107.06065 1636304.0 +107.07314 792818.0 +115.05464 3041902.0 +116.0497 1214108.0 +117.0574 623912.0 +118.05279 352181.0 +118.06553 2089902.0 +119.06059 6016274.0 +121.07632 4716914.0 +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 +128.06239 268794.0 +129.04503 342815.0 +129.05762 223642.0 +129.07021 809903.0 +130.04021 505143.0 +130.05293 226615.0 +130.06528 631733.0 +131.06062 6745162.0 +132.06825 1922003.0 +139.05466 759207.0 +139.08679 888214.0 +140.0497 2660486.0 +141.05769 432867.0 +142.06525 4535240.0 +143.06068 6551342.0 +143.07307 827696.0 +146.06033 239932.0 +146.0717 582762.0 +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 +154.06532 634466.0 +155.06065 477098.0 +156.06825 343240.0 +156.08081 938982.0 +157.0762 689823.0 +157.08888 215289.0 +158.08434 241364.0 +159.09198 967686.0 +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 +167.06058 783829.0 +167.07332 1978108.0 +168.06824 5290008.0 +168.08109 220063.0 +169.06438 286507.0 +169.07619 592750.0 +170.0968 225887.0 +178.06569 490619.0 +179.06082 272597.0 +179.07304 1573880.0 +180.08119 4503916.0 +181.07629 4276790.0 +181.08871 558180.0 +182.08427 8178091.0 +182.09682 299282.0 +183.07944 1118528.0 +183.09206 3652070.0 +184.08746 3084619.0 +184.09952 366883.0 +185.0714 378043.0 +190.06572 671329.0 +191.06046 256444.0 +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 +194.0717 335171.0 +194.08405 455850.0 +195.09225 1664615.0 +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 +205.07669 7605397.0 +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 +208.08714 6327165.0 +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 +223.11121 2054946.0 +224.119 13923746.0 + +COMPOUND_NAME: Dinotefuran SCANNUMBER: 1471 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2591,26 +2592,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dinotefuran RETENTION_TIME: 1.502809 PRECURSOR_MZ: 203.1141 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -87.07939 212770.0 -100.0872 147065.0 -101.09495 14292.0 -112.08705 103076.0 -113.09509 522233.0 -114.10273 536607.0 -127.11057 50518.0 -128.11842 69200.0 -129.08989 1106553.0 -129.12611 128089.0 -157.12112 345152.0 -173.11627 46987.0 -203.11415 399504.0 - +87.07939 212770.0 +100.0872 147065.0 +101.09495 14292.0 +112.08705 103076.0 +113.09509 522233.0 +114.10273 536607.0 +127.11057 50518.0 +128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 + +COMPOUND_NAME: Metaflumizone SCANNUMBER: 8648 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2621,46 +2622,46 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 -89.03882 112603.0 -92.0498 159120.0 -93.0575 96261.0 -110.06045 137716.0 -116.0497 2188022.0 -128.04958 82526.0 -159.04192 72170.0 -171.04201 111513.0 -174.05289 67561.0 -176.03242 127986.0 -177.04025 145377.0 -178.04784 4081576.0 -190.065 44917.0 -191.07323 105042.0 -204.02695 55744.0 -218.08452 1276107.0 -219.09236 53088.0 -220.05638 42611.0 -221.05324 329863.0 -233.05731 59799.0 -238.06659 64784.0 -240.06252 447032.0 -245.07082 222043.0 -247.06392 273902.0 -247.06705 1414469.0 -260.0687 348712.0 -267.07318 2569566.0 -273.06406 84541.0 -273.07617 78440.0 -286.07156 143270.0 -287.07932 2154516.0 -288.0871 575359.0 -330.08609 207585.0 - +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 + +COMPOUND_NAME: Metalaxyl SCANNUMBER: 3592 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2671,37 +2672,37 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -91.05441 81742.0 -105.06991 446715.0 -117.0574 85397.0 -118.06519 181419.0 -119.0857 203031.0 -120.081 86040.0 -121.08883 168662.0 -130.06528 459915.0 -131.0731 294735.0 -132.08089 1629425.0 -133.08878 1053467.0 -134.09659 2186175.0 -144.08099 390383.0 -145.08881 2412390.0 -146.09682 729220.0 -147.10434 123350.0 -148.11217 2255058.0 -150.09151 223495.0 -158.0966 105904.0 -160.11201 8036024.0 -162.12798 1800051.0 -164.10716 139534.0 -192.13879 614235.0 -220.13348 136200.0 - +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 + +COMPOUND_NAME: Myclobutanil SCANNUMBER: 4181 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2712,31 +2713,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 46919.0 -98.99973 29039.0 -115.05431 84807.0 -116.06212 93918.0 -125.01308 47666.0 -125.01533 2894088.0 -128.04958 45144.0 -130.06528 66651.0 -137.01562 42490.0 -149.01559 47429.0 -150.0106 90969.0 -151.03107 531808.0 -153.06992 32172.0 -164.02652 222253.0 -166.04185 38601.0 -168.09337 31175.0 -175.03131 41390.0 -178.04208 93247.0 - +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +COMPOUND_NAME: Oxadixyl SCANNUMBER: 3029 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2747,20 +2748,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -102.05517 448694.0 -132.08089 139055.0 -133.08878 111093.0 -160.07613 49235.0 -192.10234 94587.0 -219.11325 4470994.0 -279.13367 216370.0 - +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 + +COMPOUND_NAME: Prochloraz SCANNUMBER: 7968 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2771,16 +2772,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -265.95453 2776909.0 -308.00125 53942956.0 -376.03964 3704219.0 - +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +COMPOUND_NAME: Prometon_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2791,29 +2792,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 -85.07622 1248785.0 -86.03511 7693232.0 -96.05572 2045746.0 -97.03974 2776563.0 -99.06665 1175450.0 -100.05066 9824308.0 -110.04619 496522.0 -110.0716 223643.0 -114.06643 4195590.0 -128.08185 3094754.0 -138.07761 783556.0 -142.07253 19868644.0 -168.0881 278497.0 -170.10394 12296676.0 -184.11964 1858746.0 - +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +COMPOUND_NAME: Prometon_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2824,35 +2825,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 -85.07622 1795800.0 -86.03511 4360152.0 -96.05572 3992152.0 -97.03974 3296917.0 -99.06665 489124.0 -100.05066 11922340.0 -110.04619 311190.0 -110.0716 143123.0 -113.0825 152844.0 -114.06643 5615716.0 -125.0461 170765.0 -127.09787 169642.0 -128.08185 4145137.0 -129.0112 167032.0 -138.07761 953215.0 -142.07253 8482599.0 -153.07755 208846.0 -168.0881 343548.0 -170.10394 12923365.0 -184.11964 137608.0 -226.16615 243943.0 - +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +COMPOUND_NAME: Pymetrozine SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2863,15 +2864,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pymetrozine RETENTION_TIME: 1.373368 PRECURSOR_MZ: 218.1044 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -96.04461 383408.0 -105.04506 15166273.0 - +96.04461 383408.0 +105.04506 15166273.0 + +COMPOUND_NAME: Pyracarbolid SCANNUMBER: 3243 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2882,21 +2883,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyracarbolid RETENTION_TIME: 4.72542 PRECURSOR_MZ: 218.1182 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.04956 222486.0 -95.04928 559755.0 -97.02871 2882447.0 -97.06489 514552.0 -105.04477 279492.0 -107.04936 2653095.0 -115.03907 949155.0 -125.05998 14590636.0 - +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 + +COMPOUND_NAME: Pyrimethanil SCANNUMBER: 3684 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2907,56 +2908,56 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 -91.05441 269141.0 -92.0498 1006183.0 -93.0575 798806.0 -95.04928 864623.0 -105.04505 538940.0 -107.06065 6806452.0 -115.05464 651194.0 -116.0497 189558.0 -117.0574 297627.0 -118.05279 470418.0 -118.06519 941436.0 -119.06059 1862863.0 -125.07124 2658422.0 -129.07021 373721.0 -131.06062 510426.0 -132.08089 163131.0 -139.05466 180641.0 -140.0497 332716.0 -141.05769 348146.0 -142.06525 1271766.0 -143.06068 2584610.0 -143.07307 643411.0 -154.06532 150404.0 -155.06065 150810.0 -156.06825 358067.0 -156.08081 843618.0 -158.08434 235445.0 -158.0966 250403.0 -159.09198 1057014.0 -166.06538 692025.0 -167.07332 885398.0 -168.06824 6869380.0 -173.10771 334158.0 -173.50755 193551.0 -181.07629 2021052.0 -182.08163 471666.0 -182.08427 7602030.0 -183.09206 8147444.0 -184.08679 232595.0 -185.09505 609372.0 -198.10313 499158.0 -199.11044 154902.0 -200.11862 13352280.0 - +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 + +COMPOUND_NAME: Pyriproxyfen SCANNUMBER: 10159 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2967,34 +2968,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -91.05465 1995486.0 -95.04953 2794273.0 -96.04461 57722984.0 -105.04505 1487815.0 -105.0702 2138528.0 -115.05464 2166874.0 -119.04944 13154060.0 -128.06239 2789226.0 -129.07021 18069414.0 -133.06531 2250340.0 -134.07285 5007071.0 -141.07028 4802710.0 -153.07043 578116.0 -155.06065 601649.0 -157.06509 3489445.0 -170.07298 834102.0 -181.06517 682957.0 -185.05991 13867037.0 -186.06801 602621.0 -194.07315 653455.0 -199.07576 804230.0 - +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 + +COMPOUND_NAME: Mepronil SCANNUMBER: 5448 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3005,21 +3006,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05465 4818532.0 -107.04936 268915.0 -108.0449 232011.0 -109.0651 1528311.0 -111.04436 177960.0 -119.04979 16405699.0 -119.0592 353581.0 -136.03949 166339.0 - +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 + +COMPOUND_NAME: Spiroxamine_2 SCANNUMBER: 3190 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3030,17 +3031,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -100.11219 10585697.0 -102.09142 415934.0 -126.12786 286929.0 -144.13857 10367585.0 - +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 + +COMPOUND_NAME: Tebufenpyrad SCANNUMBER: 8797 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3051,30 +3052,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -90.01088 682936.0 -91.05441 694638.0 -105.0702 2926113.0 -107.08593 482744.0 -117.02172 17275010.0 -117.06997 1213127.0 -119.0857 4335492.0 -130.02946 271510.0 -131.08559 179894.0 -132.09351 4494128.0 -145.05318 15327344.0 -145.10149 224176.0 -147.11679 8812113.0 -171.03239 1499108.0 -188.05853 456215.0 -200.05861 396435.0 -334.16821 933979.0 - +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 + +COMPOUND_NAME: Terbumeton_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3085,29 +3086,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 -85.07622 1248785.0 -86.03511 7693232.0 -96.05572 2045746.0 -97.03974 2776563.0 -99.06665 1175450.0 -100.05066 9824308.0 -110.04619 496522.0 -110.0716 223643.0 -114.06643 4195590.0 -128.08185 3094754.0 -138.07761 783556.0 -142.07253 19868644.0 -168.0881 278497.0 -170.10394 12296676.0 -184.11964 1858746.0 - +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +COMPOUND_NAME: Terbumeton_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3118,35 +3119,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 -85.07622 1795800.0 -86.03511 4360152.0 -96.05572 3992152.0 -97.03974 3296917.0 -99.06665 489124.0 -100.05066 11922340.0 -110.04619 311190.0 -110.0716 143123.0 -113.0825 152844.0 -114.06643 5615716.0 -125.0461 170765.0 -127.09787 169642.0 -128.08185 4145137.0 -129.0112 167032.0 -138.07761 953215.0 -142.07253 8482599.0 -153.07755 208846.0 -168.0881 343548.0 -170.10394 12923365.0 -184.11964 137608.0 -226.16615 243943.0 - +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +COMPOUND_NAME: Triadimefon SCANNUMBER: 4753 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3157,47 +3158,47 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -91.05441 220380.0 -93.03366 110759.0 -94.04145 226678.0 -95.04928 293143.0 -98.99973 2161492.0 -103.03109 47635.0 -105.04505 158971.0 -107.04936 77343.0 -109.0651 56624.0 -110.03504 91263.0 -110.99978 78358.0 -111.04436 239293.0 -113.0154 1133437.0 -119.04944 129126.0 -119.06059 60561.0 -120.05734 170448.0 -121.03985 123630.0 -125.01533 88037.0 -126.99488 4331208.0 -127.03099 234800.0 -129.01041 2984985.0 -133.10155 53571.0 -137.01562 52817.0 -139.00583 1903109.0 -141.0105 4051184.0 -146.07265 75724.0 -147.08089 154110.0 -155.02592 1609516.0 -159.02092 270169.0 -161.09631 105167.0 -173.50877 58953.0 -175.07544 124355.0 -190.09877 46793.0 -197.073 124633.0 - +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 + +COMPOUND_NAME: Trifloxystrobin SCANNUMBER: 8085 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3208,33 +3209,33 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 -89.03905 311273.0 -91.05465 552137.0 -105.07049 281496.0 -116.05004 3644672.0 -117.05774 1059431.0 -118.06553 996646.0 -119.04944 261371.0 -130.06567 752094.0 -131.07352 3968814.0 -132.04504 549533.0 -132.08128 1313192.0 -134.06033 476020.0 -145.02644 9201794.0 -146.06033 1786913.0 -147.06844 435652.0 -161.0475 625467.0 -163.03706 449951.0 -173.03255 3885334.0 -186.05302 16153518.0 -206.08214 362046.0 - +89.03905 311273.0 +91.05465 552137.0 +105.07049 281496.0 +116.05004 3644672.0 +117.05774 1059431.0 +118.06553 996646.0 +119.04944 261371.0 +130.06567 752094.0 +131.07352 3968814.0 +132.04504 549533.0 +132.08128 1313192.0 +134.06033 476020.0 +145.02644 9201794.0 +146.06033 1786913.0 +147.06844 435652.0 +161.0475 625467.0 +163.03706 449951.0 +173.03255 3885334.0 +186.05302 16153518.0 +206.08214 362046.0 + +COMPOUND_NAME: Zoxamide SCANNUMBER: 7511 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3245,20 +3246,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -122.99966 189624.0 -158.97681 2350836.0 -160.99211 84080.0 -176.98717 132424.0 -186.97179 7551578.0 -186.98138 1310863.0 -203.99802 105210.0 - +122.99966 189624.0 +158.97681 2350836.0 +160.99211 84080.0 +176.98717 132424.0 +186.97179 7551578.0 +186.98138 1310863.0 +203.99802 105210.0 + +COMPOUND_NAME: Quinoxyfen SCANNUMBER: 10658 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3269,41 +3270,41 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 -113.04024 951160.0 -123.00003 519051.0 -123.03591 2234640.0 -133.05254 505534.0 -150.01109 1173838.0 -162.01112 4388227.0 -168.02145 1536952.0 -178.01723 957090.0 -183.97221 586345.0 -184.97952 1042789.0 -196.98022 34758736.0 -209.06372 991608.0 -210.0717 743797.0 -212.97452 543051.0 -213.98238 16892596.0 -217.02182 350576.0 -219.02536 368183.0 -225.03487 908834.0 -237.05934 2476225.0 -238.06659 390133.0 -244.03317 3467599.0 -245.04095 5069296.0 -253.02917 653474.0 -254.03786 417640.0 -272.02798 14312807.0 -280.00934 1380984.0 -287.99789 1053238.0 -308.00415 16622164.0 - +113.04024 951160.0 +123.00003 519051.0 +123.03591 2234640.0 +133.05254 505534.0 +150.01109 1173838.0 +162.01112 4388227.0 +168.02145 1536952.0 +178.01723 957090.0 +183.97221 586345.0 +184.97952 1042789.0 +196.98022 34758736.0 +209.06372 991608.0 +210.0717 743797.0 +212.97452 543051.0 +213.98238 16892596.0 +217.02182 350576.0 +219.02536 368183.0 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Secbumeton_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3449,29 +3450,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Secbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 -85.07622 1248785.0 -86.03511 7693232.0 -96.05572 2045746.0 -97.03974 2776563.0 -99.06665 1175450.0 -100.05066 9824308.0 -110.04619 496522.0 -110.0716 223643.0 -114.06643 4195590.0 -128.08185 3094754.0 -138.07761 783556.0 -142.07253 19868644.0 -168.0881 278497.0 -170.10394 12296676.0 -184.11964 1858746.0 - +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +COMPOUND_NAME: Secbumeton_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3482,35 +3483,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Secbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 -85.07622 1795800.0 -86.03511 4360152.0 -96.05572 3992152.0 -97.03974 3296917.0 -99.06665 489124.0 -100.05066 11922340.0 -110.04619 311190.0 -110.0716 143123.0 -113.0825 152844.0 -114.06643 5615716.0 -125.0461 170765.0 -127.09787 169642.0 -128.08185 4145137.0 -129.0112 167032.0 -138.07761 953215.0 -142.07253 8482599.0 -153.07755 208846.0 -168.0881 343548.0 -170.10394 12923365.0 -184.11964 137608.0 -226.16615 243943.0 - +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 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LC-ESI-Orbitrap NUM PEAKS: 19 -90.96726 85952.0 -91.05441 657143.0 -95.04928 118440.0 -96.00319 401311.0 -104.02592 176500.0 -105.04505 89136.0 -106.99528 418903.0 -108.00302 780675.0 -109.0107 470651.0 -111.02646 108320.0 -121.01091 958564.0 -122.01855 285730.0 -134.99037 663158.0 -135.99904 120240.0 -136.00926 5947453.0 -139.97499 2000969.0 -152.98305 216362.0 -167.97003 464522.0 -210.99977 327401.0 - +90.96726 85952.0 +91.05441 657143.0 +95.04928 118440.0 +96.00319 401311.0 +104.02592 176500.0 +105.04505 89136.0 +106.99528 418903.0 +108.00302 780675.0 +109.0107 470651.0 +111.02646 108320.0 +121.01091 958564.0 +122.01855 285730.0 +134.99037 663158.0 +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 +167.97003 464522.0 +210.99977 327401.0 + +COMPOUND_NAME: Bupirimate SCANNUMBER: 3267 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3578,68 +3579,68 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Bupirimate 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147188.0 +134.09659 13221.0 +135.08049 8346.0 +136.03949 70010.0 +136.07568 371565.0 +136.11234 9112.0 +137.05997 23108.0 +138.05496 9422.0 +138.09154 20890.0 +144.08099 5145.0 +145.0649 6292.0 +146.06033 26112.0 +146.09634 7672.0 +147.04402 77322.0 +147.08089 12959.0 +148.0759 20412.0 +149.04733 5916.0 +149.06003 102646.0 +150.05499 6525.0 +150.09151 15556.0 +150.12804 6161.0 +152.07053 18217.0 +158.04488 6800.0 +160.07613 16467.0 +160.11201 5212.0 +161.0601 8950.0 +161.09631 9597.0 +162.0554 6952.0 +162.0914 19731.0 +163.06274 15231.0 +164.07106 350022.0 +164.10716 16374.0 +166.08664 512799.0 +166.12283 13211.0 +167.09418 26398.0 +173.50754 5344.0 +178.08673 16500.0 +178.12309 12987.0 +180.08443 5978.0 +180.10194 6844.0 +190.1227 6425.0 +192.10233 16067.0 +206.11787 6696.0 +212.11047 16431.0 +240.10542 8682.0 + +COMPOUND_NAME: Clethodim_2 SCANNUMBER: 7016 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3822,81 +3823,81 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clethodim_2 RETENTION_TIME: 7.277172 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 -89.0422 98238.0 -91.05464 171745.0 -93.05774 38046.0 -93.07027 136004.0 -94.06543 101832.0 -95.04953 227900.0 -95.08585 40869.0 -96.04461 221541.0 -98.06032 529705.0 -103.05467 131256.0 -105.07019 127685.0 -106.06545 53082.0 -107.04936 136788.0 -107.08593 34588.0 -108.0446 65341.0 -108.08108 867554.0 -109.0651 107578.0 -110.06044 125419.0 -111.04435 54097.0 -111.06822 33474.0 -114.0916 70953.0 -117.07031 92684.0 -118.06553 57896.0 -119.04944 77592.0 -119.0857 101869.0 -120.081 44118.0 -121.06523 314215.0 -122.06016 283363.0 -122.09673 58647.0 -124.07605 110151.0 -127.02138 108658.0 -133.10155 43604.0 -134.06033 82368.0 -134.09659 80374.0 -135.08092 42793.0 -136.07613 1946515.0 -136.11234 44348.0 -137.05997 112159.0 -138.05539 37327.0 -138.09154 107538.0 -146.06033 140672.0 -146.09682 35123.0 -147.04449 448482.0 -147.06795 32058.0 -147.08089 54066.0 -148.0759 90038.0 -149.06003 660024.0 -150.09151 33706.0 -152.07103 119001.0 -161.0601 46725.0 -161.09631 40686.0 -162.09196 88271.0 -163.06331 31458.0 -164.07106 2144695.0 -164.10716 97593.0 -166.08664 3133889.0 -166.12283 98337.0 -167.09418 133413.0 -177.07883 31343.0 -178.12309 80524.0 -179.09425 38320.0 -180.10194 39682.0 -190.1227 42958.0 -192.10233 115116.0 -206.11787 45529.0 -208.13387 37258.0 -212.11047 103531.0 -240.10542 87328.0 - +89.0422 98238.0 +91.05464 171745.0 +93.05774 38046.0 +93.07027 136004.0 +94.06543 101832.0 +95.04953 227900.0 +95.08585 40869.0 +96.04461 221541.0 +98.06032 529705.0 +103.05467 131256.0 +105.07019 127685.0 +106.06545 53082.0 +107.04936 136788.0 +107.08593 34588.0 +108.0446 65341.0 +108.08108 867554.0 +109.0651 107578.0 +110.06044 125419.0 +111.04435 54097.0 +111.06822 33474.0 +114.0916 70953.0 +117.07031 92684.0 +118.06553 57896.0 +119.04944 77592.0 +119.0857 101869.0 +120.081 44118.0 +121.06523 314215.0 +122.06016 283363.0 +122.09673 58647.0 +124.07605 110151.0 +127.02138 108658.0 +133.10155 43604.0 +134.06033 82368.0 +134.09659 80374.0 +135.08092 42793.0 +136.07613 1946515.0 +136.11234 44348.0 +137.05997 112159.0 +138.05539 37327.0 +138.09154 107538.0 +146.06033 140672.0 +146.09682 35123.0 +147.04449 448482.0 +147.06795 32058.0 +147.08089 54066.0 +148.0759 90038.0 +149.06003 660024.0 +150.09151 33706.0 +152.07103 119001.0 +161.0601 46725.0 +161.09631 40686.0 +162.09196 88271.0 +163.06331 31458.0 +164.07106 2144695.0 +164.10716 97593.0 +166.08664 3133889.0 +166.12283 98337.0 +167.09418 133413.0 +177.07883 31343.0 +178.12309 80524.0 +179.09425 38320.0 +180.10194 39682.0 +190.1227 42958.0 +192.10233 115116.0 +206.11787 45529.0 +208.13387 37258.0 +212.11047 103531.0 +240.10542 87328.0 + +COMPOUND_NAME: Clothianidin SCANNUMBER: 1358 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3907,25 +3908,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -113.01702 68898.0 -131.96729 1556136.0 -146.97801 24619.0 -168.04659 701063.0 -169.05435 2394222.0 -172.98125 33776.0 -174.9729 46060.0 -203.01552 30320.0 -204.02304 121736.0 -206.01546 199604.0 -220.01871 34828.0 -250.01668 782407.0 - +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 + +COMPOUND_NAME: Cyazofamid SCANNUMBER: 4651 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3936,27 +3937,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -108.01175 7160721.0 -216.03249 215458.0 -217.0407 634975.0 -218.0482 106134.0 -225.11369 156877.0 -226.12143 91884.0 -233.06017 429313.0 -251.07034 448093.0 -251.10664 310661.0 -261.09036 1553497.0 -279.10236 522333.0 -325.052 1817226.0 -325.14325 121241.0 -325.23611 85648.0 - +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 + +COMPOUND_NAME: Ethiprole SCANNUMBER: 2873 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3967,24 +3968,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -212.94865 522963.0 -227.9595 466048.0 -240.95441 720208.0 -254.9706 13822754.0 -263.97287 158454.0 -271.93167 238242.0 -288.95517 162603.0 -288.96835 478467.0 -315.97946 548987.0 -323.93817 233169.0 -350.94952 1933706.0 - +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 + +COMPOUND_NAME: Ethofumesate SCANNUMBER: 3176 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3995,23 +3996,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -121.06523 2086509.0 -149.09618 158152.0 -161.0601 278315.0 -162.0676 51729.0 -163.07561 321436.0 -179.07047 102226.0 -241.05281 803837.0 -259.06424 3450423.0 -277.07498 105295.0 -287.09497 1000737.0 - +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 + +COMPOUND_NAME: Fenamidone SCANNUMBER: 4022 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4022,36 +4023,36 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 -92.0498 32114948.0 -103.05439 9639649.0 -104.04984 654872.0 -118.05279 339058.0 -120.081 4707760.0 -124.07605 564026.0 -133.06364 333596.0 -133.07642 2035568.0 -134.07159 10042268.0 -150.02492 4123380.0 -158.07153 1565433.0 -161.07108 557286.0 -165.04834 2679578.0 -170.09679 350930.0 -194.09637 1767185.0 -195.09152 465030.0 -206.08372 504328.0 -207.06779 429040.0 -211.12321 535099.0 -219.09235 850480.0 -221.0947 1138537.0 -236.11884 5452674.0 -237.04855 688489.0 - +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 + +COMPOUND_NAME: Fipronil SCANNUMBER: 3428 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4062,57 +4063,57 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -85.96982 4313.0 -113.00444 3712.0 -113.98832 5133.0 -139.99144 7362.0 -212.94781 4882.0 -221.00912 225249.0 -227.95949 26131.0 -228.96689 57334.0 -229.97443 5477.0 -238.95135 20431.0 -239.95872 31698.0 -240.95441 5173.0 -246.00426 38514.0 -246.98785 4361.0 -249.00337 20177.0 -252.98164 49955.0 -253.96179 34002.0 -254.96948 369569.0 -255.97771 5120.0 -256.92007 8581.0 -257.96988 6310.0 -258.00436 15884.0 -262.96518 141114.0 -263.94986 4319.0 -264.95398 10810.0 -265.00839 13074.0 -266.97012 5374.0 -270.00439 13928.0 -270.92358 71148.0 -277.9621 52537.0 -280.97632 110429.0 -281.98138 13157.0 -284.00772 9139.0 -285.01489 32296.0 -287.96118 3855.0 -289.97687 181252.0 -305.97165 38958.0 -314.97189 30271.0 -315.97946 17897.0 -319.98468 18911.0 -332.98279 23894.0 -341.94772 7327.0 -350.94775 6206.0 -367.95102 6446.0 - +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 + +COMPOUND_NAME: Flufenacet SCANNUMBER: 3663 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4123,18 +4124,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -124.05603 201655.0 -152.0509 5487354.0 -152.08713 528888.0 -194.09782 19271964.0 -364.07422 2107439.0 - +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 + +COMPOUND_NAME: Hexythiazox SCANNUMBER: 7986 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4145,31 +4146,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -115.0543 1419536.0 -116.06212 1728574.0 -117.05739 141175.0 -125.01533 77703.0 -132.08089 464129.0 -133.06488 142255.0 -133.08878 1059309.0 -140.04968 116606.0 -141.05769 118308.0 -143.06068 285902.0 -151.03107 3098662.0 -153.03435 252766.0 -159.06828 444319.0 -168.05769 6763262.0 -176.02615 779438.0 -194.03688 1165217.0 -210.01369 101590.0 -228.02509 203533.0 - +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 + +COMPOUND_NAME: Mefenacet SCANNUMBER: 6090 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4180,23 +4181,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05441 4904942.0 -93.07003 396728.0 -95.04928 309109.0 -103.05439 240325.0 -105.05748 315163.0 -118.06553 748880.0 -120.081 20302168.0 -136.02161 2145909.0 -148.0759 2833957.0 -152.01669 272045.0 - +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 + +COMPOUND_NAME: Mesotrione SCANNUMBER: 1880 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4207,34 +4208,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -92.0498 20384.0 -94.02896 22521.0 -95.01298 42541.0 -104.01339 1414098.0 -107.0131 68271.0 -108.02079 22960.0 -111.04435 27776.0 -119.01284 29585.0 -122.02398 38301.0 -136.03949 15704.0 -154.97983 175640.0 -166.0137 179306.0 -170.00336 47194.0 -182.0032 34021.0 -214.06305 78325.0 -216.00862 81842.0 -227.99644 875193.0 -260.02258 25724.0 -275.03772 37760.0 -293.04776 19676.0 -294.05606 18376.0 - +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 + +COMPOUND_NAME: Methoprotryne SCANNUMBER: 2365 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4245,28 +4246,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.03273 1224280.0 -103.03277 469421.0 -108.05575 1098439.0 -116.0279 2387399.0 -125.0825 7238442.0 -150.07768 1073510.0 -152.09319 544524.0 -156.03424 386143.0 -156.05936 523005.0 -158.04967 579874.0 -170.04977 30639952.0 -198.08067 12326767.0 -212.09639 2176296.0 -230.10741 452827.0 -240.1284 1276547.0 - +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 + +COMPOUND_NAME: Metribuzin SCANNUMBER: 1932 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4277,75 +4278,75 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 -85.08886 22454.0 -87.00137 169483.0 -88.00926 84542.0 -89.01718 426359.0 -95.06072 92527.0 -96.04461 50118.0 -97.06514 96987.0 -98.05901 20223.0 -99.09205 39234.0 -104.02791 100681.0 -108.06841 101836.0 -109.07641 56085.0 -110.06014 53533.0 -110.08431 26239.0 -114.03733 55997.0 -114.99636 118244.0 -115.0202 36933.0 -116.01549 91102.0 -117.01186 22228.0 -123.05569 75674.0 -123.07951 19671.0 -124.06344 40346.0 -124.08718 18832.0 -125.07124 54613.0 -125.0825 115086.0 -126.10277 28501.0 -129.03598 19818.0 -130.03105 252134.0 -131.0276 22354.0 -131.03888 1631897.0 -139.03265 27241.0 -139.09824 52072.0 -140.04034 101100.0 -141.03566 33429.0 -141.04825 19469.0 -143.06389 91872.0 -144.03552 36694.0 -145.05458 227341.0 -147.91982 56049.0 -147.93188 52360.0 -147.93575 42677.0 -147.94106 55028.0 -153.07755 94895.0 -154.04378 27710.0 -155.05132 25496.0 -155.06427 49916.0 -156.05936 708006.0 -157.04344 120558.0 -157.05453 30768.0 -168.02261 18988.0 -170.07477 29338.0 -171.05882 968992.0 -171.07022 30976.0 -171.08282 34546.0 -172.07808 172693.0 -173.50877 74710.0 -182.03879 33707.0 -183.04619 29308.0 -184.05394 333698.0 -186.08231 47791.0 -187.10153 1851092.0 -215.09644 112225.0 - +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 + +COMPOUND_NAME: Prometryne SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4356,28 +4357,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 -91.03273 8009682.0 -96.05572 6069758.0 -102.03746 367626.0 -110.04619 4165152.0 -110.0716 444450.0 -113.0825 1093208.0 -116.0279 11189147.0 -138.07761 4951850.0 -144.05917 3781341.0 -158.04646 408855.0 -158.04967 34215304.0 -173.50693 425480.0 -186.08095 16656961.0 -200.09659 2036050.0 - +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +COMPOUND_NAME: Pyridaben SCANNUMBER: 8415 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4388,16 +4389,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -147.11726 1746679.0 -309.0834 39061400.0 -365.14478 6893662.0 - +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +COMPOUND_NAME: Simetryn SCANNUMBER: 1608 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4408,25 +4409,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.03273 299056.0 -96.05597 10435853.0 -102.03746 159989.0 -113.0825 349517.0 -116.0279 6039216.0 -124.08718 4340512.0 -138.07761 424357.0 -144.05917 2698291.0 -158.04967 123923.0 -166.10905 576911.0 -186.08095 411980.0 -214.11266 506708.0 - +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 + +COMPOUND_NAME: Sulfentrazone SCANNUMBER: 2110 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4437,61 +4438,61 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -92.03084 36986.0 -109.9793 24541.0 -111.99506 13105.0 -127.99009 18850.0 -136.99023 73690.0 -139.00583 127950.0 -145.95616 142592.0 -146.00066 61013.0 -146.96414 17631.0 -149.04001 58665.0 -155.00107 516575.0 -157.95639 179021.0 -163.96677 638082.0 -172.96719 294246.0 -173.50693 15383.0 -173.95125 25670.0 -173.97466 222766.0 -175.96661 26415.0 -178.01723 464585.0 -180.03255 13838.0 -182.01176 108423.0 -186.98276 774653.0 -190.97755 43534.0 -198.94617 336099.0 -200.96233 30494.0 -212.00275 22753.0 -213.9933 128858.0 -218.9523 26640.0 -221.02235 12118.0 -222.03113 12834.0 -223.03876 132014.0 -226.96516 14865.0 -232.00861 308335.0 -245.96388 122236.0 -246.97118 31675.0 -256.99966 41655.0 -258.00772 138182.0 -271.01935 68960.0 -272.02798 110904.0 -273.035 1123625.0 -274.04276 16257.0 -279.98544 298347.0 -286.99054 64325.0 -287.99789 19349.0 -289.03033 15241.0 -306.99692 72556.0 -308.00412 68794.0 -336.99271 19232.0 - +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +COMPOUND_NAME: Terbutryn SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4502,28 +4503,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 -91.03273 8009682.0 -96.05572 6069758.0 -102.03746 367626.0 -110.04619 4165152.0 -110.0716 444450.0 -113.0825 1093208.0 -116.0279 11189147.0 -138.07761 4951850.0 -144.05917 3781341.0 -158.04646 408855.0 -158.04967 34215304.0 -173.50693 425480.0 -186.08095 16656961.0 -200.09659 2036050.0 - +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +COMPOUND_NAME: Thiabendazole SCANNUMBER: 1232 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4534,20 +4535,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.0498 482307.0 -131.06062 3699935.0 -143.06068 408061.0 -158.07153 301732.0 -170.07179 139529.0 -175.03255 9873992.0 -202.04396 3731232.0 - +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 + +COMPOUND_NAME: Thiacloprid SCANNUMBER: 1685 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4558,19 +4559,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -90.03403 1177314.0 -91.04182 256154.0 -98.99973 1052050.0 -108.0446 146293.0 -126.01085 11655971.0 -144.02113 633179.0 - +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 + +COMPOUND_NAME: Thiamethoxam SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4581,23 +4582,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -131.96729 856494.0 -174.9729 61417.0 -180.04681 65222.0 -181.0547 129376.0 -210.05699 499700.0 -211.06477 3262623.0 -245.02655 33196.0 -246.0343 359117.0 -248.02554 112237.0 -292.02722 584625.0 - +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 + +COMPOUND_NAME: Tricyclazole SCANNUMBER: 2638 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4608,23 +4609,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -92.0498 1103195.0 -109.01101 3220386.0 -119.06059 619856.0 -127.02138 192273.0 -129.04501 178061.0 -130.04021 316945.0 -136.02161 16492967.0 -137.01691 212259.0 -163.03258 14491751.0 -190.04391 4390148.0 - +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 + +COMPOUND_NAME: Fenarimol SCANNUMBER: 2801 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4635,73 +4636,73 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 -129.01041 62692.0 -138.99483 4713270.0 -139.00581 348352.0 -140.02657 87193.0 -149.01559 101793.0 -156.06877 160067.0 -157.07619 145321.0 -160.97346 447898.0 -161.97681 363570.0 -164.0265 120667.0 -165.07053 109460.0 -178.07843 118150.0 -183.0555 74353.0 -184.06332 56066.0 -185.07138 63091.0 -189.07033 2498508.0 -192.02161 92048.0 -192.04518 47251.0 -199.0313 150848.0 -200.03886 96007.0 -203.07297 92058.0 -204.08092 678200.0 -205.06487 253030.0 -205.08929 197254.0 -206.07339 64967.0 -212.03918 81877.0 -216.08105 187436.0 -217.06558 157687.0 -219.0323 135275.0 -220.0406 48463.0 -223.03162 1274143.0 -224.03886 340107.0 -225.04663 54849.0 -231.0923 53552.0 -232.07594 380360.0 -232.09967 52199.0 -232.99239 244669.0 -233.08405 997290.0 -235.00783 124586.0 -238.04195 729158.0 -240.05751 690775.0 -241.04176 517674.0 -241.06586 115853.0 -242.08463 143951.0 -243.09258 198185.0 -250.04214 378960.0 -251.0031 434485.0 -251.02657 76166.0 -251.05006 585923.0 -252.03401 1565574.0 -259.00827 2379846.0 -259.08661 47950.0 -266.03717 318342.0 -267.04504 216878.0 -267.06848 215642.0 -268.05276 3869425.0 -276.03445 91579.0 -277.0527 143152.0 -278.06161 515869.0 -279.06857 114232.0 - +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 + +COMPOUND_NAME: Fenbuconazole SCANNUMBER: 3202 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4712,22 +4713,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -89.03882 491858.0 -91.05441 1708709.0 -103.05439 763259.0 -125.01532 31583906.0 -128.062 614101.0 -129.07021 1018109.0 -139.0309 716816.0 -155.06064 335216.0 -163.0309 736285.0 - +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 + +COMPOUND_NAME: Fluquinconazole SCANNUMBER: 3422 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4738,35 +4739,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -108.02471 848273.0 -123.99523 983397.0 -126.03514 85852.0 -158.97679 294325.0 -163.03033 1264696.0 -181.04097 120423.0 -195.05714 105799.0 -243.01224 134077.0 -244.01985 783328.0 -251.97818 94741.0 -272.01474 3792436.0 -278.98978 1325774.0 -279.97287 100928.0 -287.02576 171499.0 -306.98392 7738432.0 -313.02911 148350.0 -314.03632 96754.0 -324.99539 291864.0 -331.97888 91552.0 -339.01056 449848.0 -349.00613 731296.0 -349.98984 271485.0 - +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 + +COMPOUND_NAME: Flutriafol SCANNUMBER: 1408 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4777,24 +4778,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -109.04492 5549990.0 -113.03991 603136.0 -123.02199 197823.0 -123.02419 14667272.0 -123.03517 2231147.0 -137.03973 187845.0 -165.06996 216662.0 -194.05283 196543.0 -195.06081 577107.0 -214.05884 311976.0 -215.0668 353163.0 - +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 + +COMPOUND_NAME: Fuberidazole SCANNUMBER: 1202 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4805,28 +4806,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -92.0498 2714348.0 -103.05439 924742.0 -118.05279 1356359.0 -119.06059 1561269.0 -128.04956 416024.0 -129.04501 934098.0 -129.05762 1711080.0 -130.06528 5627980.0 -131.06062 2006719.0 -142.05298 1703655.0 -143.06068 769483.0 -155.06064 2222038.0 -156.06877 35950644.0 -157.07619 39653584.0 -185.0714 6790632.0 - +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 + +COMPOUND_NAME: Cyproconazole_1 SCANNUMBER: 1619 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4837,17 +4838,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 111896.0 -125.01532 6537308.0 -138.99483 329090.0 -139.00581 166501.0 - +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +COMPOUND_NAME: Cyproconazole_2 SCANNUMBER: 1786 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4858,17 +4859,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 144933.0 -125.01532 8553550.0 -138.99483 403028.0 -139.00581 198856.0 - +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +COMPOUND_NAME: Diclobutrazol SCANNUMBER: 2657 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4879,24 +4880,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -122.99965 485826.0 -125.01532 529574.0 -137.01562 496542.0 -158.97626 45675696.0 -164.03891 599051.0 -172.9556 1689517.0 -172.99223 1044544.0 -174.97104 486149.0 -186.97108 498843.0 -190.96622 746907.0 -199.00793 579087.0 - +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 + +COMPOUND_NAME: Difenoconazole SCANNUMBER: 4342 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4907,26 +4908,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -129.07021 341601.0 -139.00626 338485.0 -141.01048 334473.0 -152.06247 924840.0 -153.07042 500230.0 -181.06517 598188.0 -187.03149 1315167.0 -188.03915 3752594.0 -215.02702 454036.0 -216.03418 363614.0 -223.00838 2665156.0 -251.0031 32513990.0 -264.98291 3756956.0 - +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 + +COMPOUND_NAME: Diniconazole SCANNUMBER: 3119 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4937,65 +4938,65 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 -87.0807 115189.0 -110.0716 52760.0 -123.00002 65949.0 -136.00755 116731.0 -137.01562 125799.0 -141.07028 87788.0 -143.08594 53581.0 -145.0649 52799.0 -148.08749 54447.0 -150.02344 61653.0 -153.07042 57255.0 -154.07816 75541.0 -158.97679 4013011.0 -162.0233 223821.0 -164.03891 43958.0 -165.01022 141964.0 -166.0183 79777.0 -169.10155 324107.0 -170.97658 348553.0 -172.95621 929271.0 -172.96719 160833.0 -172.99223 196389.0 -175.0313 83110.0 -176.03931 389366.0 -179.02609 125863.0 -180.03384 98155.0 -182.07175 55824.0 -182.97643 126111.0 -184.99236 46623.0 -185.98766 43685.0 -189.0215 81465.0 -189.04662 463062.0 -190.02985 105876.0 -191.02502 124599.0 -193.04185 237565.0 -196.99208 133380.0 -203.03725 47288.0 -203.06287 40626.0 -204.07076 337511.0 -205.01678 42726.0 -207.0574 131489.0 -209.9998 62865.0 -216.03247 187324.0 -217.0407 287524.0 -224.01547 69804.0 -230.04839 54464.0 -234.04297 67828.0 -240.0096 86885.0 -252.00932 126391.0 -264.0097 43206.0 -270.01987 48934.0 -278.02554 102202.0 - +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 + +COMPOUND_NAME: Epoxiconazole SCANNUMBER: 3124 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5006,25 +5007,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.05464 783917.0 -101.03878 454726.0 -113.01572 623551.0 -113.04023 604178.0 -119.04978 1591248.0 -121.04307 362239.0 -121.04521 27069946.0 -123.02455 5942544.0 -123.03517 2030362.0 -129.04501 7068444.0 -138.99483 468356.0 -141.01048 1219612.0 - +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 + +COMPOUND_NAME: Etaconazole SCANNUMBER: 2581 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5035,23 +5036,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -122.99965 480348.0 -125.01532 599928.0 -137.01562 455760.0 -158.97626 39434140.0 -164.03891 610435.0 -172.9556 1469728.0 -172.99223 970218.0 -174.97166 597883.0 -190.96622 527039.0 -199.00793 567443.0 - +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 + +COMPOUND_NAME: Ethirimol SCANNUMBER: 1043 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5062,45 +5063,45 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 -93.07027 325229.0 -95.06072 869968.0 -95.08585 891568.0 -96.0446 781962.0 -97.03999 1008744.0 -98.06031 16588468.0 -105.07019 215544.0 -107.07314 1858556.0 -109.0761 345145.0 -110.06044 242964.0 -110.0716 341679.0 -110.09671 170712.0 -111.07922 353713.0 -112.11221 261603.0 -114.06642 269861.0 -120.081 391118.0 -122.07138 761007.0 -122.08405 230087.0 -122.09672 693029.0 -123.05569 456004.0 -124.06344 347297.0 -138.06627 3057256.0 -139.07446 2046408.0 -140.10709 14705233.0 -150.10286 1256237.0 -152.08211 570565.0 -165.10242 2897067.0 -166.09755 407251.0 -167.10577 1091732.0 -182.12912 2661313.0 -193.13402 1554662.0 -210.15997 2414378.0 - +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 + +COMPOUND_NAME: Hexaconazole SCANNUMBER: 2543 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5111,29 +5112,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -115.05463 149487.0 -123.00002 104704.0 -125.0157 1580755.0 -129.01041 156034.0 -136.00755 162737.0 -139.00626 458884.0 -146.97656 554008.0 -149.01559 424582.0 -150.02344 1003022.0 -153.01047 351412.0 -158.97679 7629371.0 -170.97658 545468.0 -172.99223 112377.0 -174.97166 740773.0 -184.99236 690533.0 -188.98734 151249.0 - +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 + +COMPOUND_NAME: Ipconazole SCANNUMBER: 3476 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5144,31 +5145,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 79221.0 -95.08585 152078.0 -109.10148 351087.0 -115.05463 110112.0 -116.06245 125067.0 -125.01532 7756546.0 -128.06239 168573.0 -130.078 83461.0 -139.03134 219182.0 -142.07797 176298.0 -149.01559 120448.0 -151.03107 544953.0 -155.06064 99629.0 -156.09335 164234.0 -163.0309 672001.0 -165.04663 173374.0 -177.04655 269267.0 -191.06258 291856.0 - +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 + +COMPOUND_NAME: Metconazole SCANNUMBER: 3161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5179,26 +5180,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -95.08585 468079.0 -107.08563 155599.0 -125.01532 7873925.0 -128.06239 109318.0 -139.0309 414801.0 -141.07028 83342.0 -142.07797 413140.0 -151.03107 437268.0 -156.09335 90865.0 -163.0309 398692.0 -165.04663 82686.0 -177.04655 645875.0 -191.06258 194319.0 - +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 + +COMPOUND_NAME: Nuarimol SCANNUMBER: 1883 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5209,72 +5210,72 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -113.03991 15277.0 -123.02419 689099.0 -123.03554 68936.0 -128.04956 14564.0 -129.01041 14843.0 -133.0451 22041.0 -138.99483 1332636.0 -139.00581 94456.0 -140.02657 19300.0 -146.06032 14189.0 -148.05606 39683.0 -149.01559 14981.0 -155.06064 19858.0 -156.06824 55221.0 -157.07619 36997.0 -164.0265 18608.0 -175.06673 21221.0 -176.05058 19072.0 -177.06996 49682.0 -183.0555 30209.0 -183.06081 88118.0 -184.06332 19768.0 -184.06868 59202.0 -196.06854 97299.0 -197.07671 61139.0 -203.0621 35166.0 -204.06998 19803.0 -204.08092 49291.0 -205.06487 29754.0 -207.06059 882384.0 -208.0686 634275.0 -209.07669 25592.0 -217.0218 165488.0 -219.03754 41019.0 -222.07198 384808.0 -223.03162 30017.0 -223.0799 43854.0 -224.08748 416242.0 -225.07111 247098.0 -225.09467 22048.0 -231.03761 14704.0 -232.07594 99246.0 -234.07179 197210.0 -235.032 192527.0 -235.05521 28642.0 -235.07939 264307.0 -236.06332 486776.0 -242.08463 14147.0 -243.03766 1030291.0 -250.06654 105369.0 -251.07462 143926.0 -251.0981 73184.0 -252.08234 1413294.0 -260.06421 35847.0 -261.08243 111553.0 -262.0907 121243.0 -263.09796 32958.0 -269.04013 16405.0 -270.04846 16960.0 - +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 + +COMPOUND_NAME: Paclobutrazol SCANNUMBER: 1764 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5285,35 +5286,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -87.0807 394679.0 -89.03882 144548.0 -91.05441 100589.0 -95.04928 72012.0 -102.04659 60868.0 -103.05439 512214.0 -113.0154 191248.0 -115.0543 61507.0 -116.06211 61856.0 -125.01532 6037114.0 -126.01882 85997.0 -127.01254 4019573.0 -129.07021 226797.0 -130.078 602958.0 -137.01562 331896.0 -139.0309 780894.0 -140.99162 137268.0 -141.00285 65567.0 -141.01048 108664.0 -151.03107 202825.0 -165.04663 986782.0 -173.50876 86407.0 - +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 + +COMPOUND_NAME: Penconazole SCANNUMBER: 2459 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5324,18 +5325,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -102.04659 746383.0 -122.99965 1405085.0 -137.01562 2859486.0 -158.97626 62049868.0 -172.99223 3885430.0 - +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +COMPOUND_NAME: Propiconazole SCANNUMBER: 3131 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5346,18 +5347,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -122.99965 303053.0 -158.97626 24240670.0 -172.9556 1323126.0 -186.97108 391981.0 -190.96622 431621.0 - +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +COMPOUND_NAME: Tebuconazole SCANNUMBER: 2993 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5368,28 +5369,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -89.03882 78455.0 -103.05439 150981.0 -115.0543 806550.0 -116.06211 1104744.0 -125.01532 7312966.0 -129.07021 192428.0 -130.078 394675.0 -133.06488 89665.0 -137.01562 81241.0 -139.0309 552019.0 -143.06068 143813.0 -144.09352 109186.0 -151.03107 2225088.0 -165.04663 474739.0 -179.0621 93619.0 - +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 + +COMPOUND_NAME: Tetraconazole SCANNUMBER: 1845 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5400,19 +5401,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -115.05463 210733.0 -149.01559 493803.0 -150.02344 1143618.0 -158.97679 15780315.0 -176.96693 301907.0 -184.99236 249943.0 - +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 + +COMPOUND_NAME: Triflumizole SCANNUMBER: 2640 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5423,15 +5424,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -278.05542 29552484.0 -346.09351 955540.0 - +278.05542 29552484.0 +346.09351 955540.0 + +COMPOUND_NAME: Triticonazole SCANNUMBER: 2549 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5442,72 +5443,72 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -89.03882 57349.0 -91.05464 43853.0 -95.04953 68354.0 -95.08585 78735.0 -105.04505 52373.0 -105.07019 44975.0 -109.06509 75668.0 -109.10148 51915.0 -113.01572 53023.0 -115.05463 68376.0 -123.0806 45319.0 -124.08866 67815.0 -125.0157 4347652.0 -127.01254 310325.0 -128.06239 303332.0 -130.078 46406.0 -138.99483 44710.0 -139.03134 105057.0 -141.0033 76537.0 -141.01048 71845.0 -141.07028 162099.0 -142.07797 64263.0 -145.0649 84426.0 -149.01559 164192.0 -150.97079 108504.0 -151.01263 78052.0 -151.03107 81877.0 -152.0202 168874.0 -152.06247 59642.0 -153.06992 138585.0 -154.07816 168480.0 -155.00728 52088.0 -155.06064 174636.0 -155.07307 63253.0 -155.08603 105852.0 -156.09389 497246.0 -160.97346 52002.0 -161.97681 59631.0 -162.0233 93274.0 -162.97058 1449389.0 -163.0309 743940.0 -165.04663 51233.0 -165.06996 567265.0 -166.07343 191274.0 -167.0768 126513.0 -167.08606 45824.0 -174.97041 93433.0 -175.0313 553302.0 -176.03931 76155.0 -177.04655 73758.0 -178.96568 128779.0 -181.10179 157033.0 -185.07611 76498.0 -188.98663 142622.0 -189.04662 686868.0 -189.05568 66741.0 -190.04179 48399.0 -191.06258 581232.0 -196.12456 74697.0 - +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 + +COMPOUND_NAME: Spinetoram L SCANNUMBER: 3229 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5518,34 +5519,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -85.06505 76410.0 -87.04429 159491.0 -95.04928 101292.0 -97.06514 990457.0 -98.09655 3217928.0 -99.04415 293676.0 -99.08067 604833.0 -101.06004 88798.0 -111.04435 94328.0 -115.0755 369305.0 -124.11241 164399.0 -125.05997 306356.0 -127.07556 185334.0 -142.12299 6861919.0 -157.08623 113064.0 -160.13321 150610.0 -169.10155 133452.0 -173.50752 93996.0 -183.11732 117521.0 -211.11166 121662.0 -213.09132 89441.0 - +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 + +COMPOUND_NAME: Emamectin benzoate SCANNUMBER: 3373 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5556,24 +5557,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -95.04928 292923.0 -98.06031 268499.0 -108.08107 688810.0 -109.10148 229513.0 -114.0916 233366.0 -119.08569 201386.0 -123.11689 375128.0 -126.09174 1876739.0 -140.10709 213152.0 -158.11794 18414448.0 -173.50876 230972.0 - +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 + +COMPOUND_NAME: Fenpropimorph SCANNUMBER: 1283 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5584,27 +5585,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -91.05441 1025363.0 -98.09655 5764430.0 -102.09142 427096.0 -105.0699 3838997.0 -107.08563 608609.0 -116.10709 2962134.0 -117.06997 1187727.0 -119.08569 5923314.0 -130.1226 4460902.0 -132.09351 5501752.0 -145.10147 350602.0 -147.11678 29169826.0 -161.13254 881881.0 -304.26379 2555976.0 - +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 + +COMPOUND_NAME: Spirodiclofen SCANNUMBER: 4501 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5615,16 +5616,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -313.03357 548684.0 -313.03952 12618725.0 -411.11246 2380661.0 - +313.03357 548684.0 +313.03952 12618725.0 +411.11246 2380661.0 + +COMPOUND_NAME: Spinosad SCANNUMBER: 2899 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5635,37 +5636,37 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -85.06505 290872.0 -95.08585 281431.0 -97.06514 4107321.0 -98.09655 11811636.0 -99.04415 1980639.0 -99.08067 1702591.0 -101.05976 1777858.0 -113.05991 355791.0 -115.0755 428942.0 -124.11241 549097.0 -125.05997 1372437.0 -129.09106 504378.0 -142.12299 24420248.0 -145.08598 799808.0 -155.08551 1085827.0 -157.08623 650576.0 -160.13321 457492.0 -169.10155 538427.0 -173.50937 310025.0 -183.08075 246373.0 -197.09599 753984.0 -199.07574 416158.0 -201.0916 354498.0 -225.09103 339682.0 - +85.06505 290872.0 +95.08585 281431.0 +97.06514 4107321.0 +98.09655 11811636.0 +99.04415 1980639.0 +99.08067 1702591.0 +101.05976 1777858.0 +113.05991 355791.0 +115.0755 428942.0 +124.11241 549097.0 +125.05997 1372437.0 +129.09106 504378.0 +142.12299 24420248.0 +145.08598 799808.0 +155.08551 1085827.0 +157.08623 650576.0 +160.13321 457492.0 +169.10155 538427.0 +173.50937 310025.0 +183.08075 246373.0 +197.09599 753984.0 +199.07574 416158.0 +201.0916 354498.0 +225.09103 339682.0 + +COMPOUND_NAME: Spirotetramat SCANNUMBER: 1978 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5676,38 +5677,38 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -117.07031 3145654.0 -119.08569 1788706.0 -131.08598 559926.0 -143.08594 1443391.0 -145.06535 755443.0 -145.10147 3741174.0 -147.08087 660014.0 -155.08603 1939864.0 -157.10155 488130.0 -160.11253 518572.0 -169.10155 615151.0 -173.06003 2045691.0 -173.09608 1047769.0 -182.10933 614118.0 -183.11732 922964.0 -188.10699 1101991.0 -192.09375 469162.0 -197.13313 1231311.0 -207.11739 667038.0 -216.10236 45921764.0 -225.12729 615992.0 -244.13345 5845476.0 -253.12317 483222.0 -270.14972 5260680.0 -302.17508 467268.0 - +117.07031 3145654.0 +119.08569 1788706.0 +131.08598 559926.0 +143.08594 1443391.0 +145.06535 755443.0 +145.10147 3741174.0 +147.08087 660014.0 +155.08603 1939864.0 +157.10155 488130.0 +160.11253 518572.0 +169.10155 615151.0 +173.06003 2045691.0 +173.09608 1047769.0 +182.10933 614118.0 +183.11732 922964.0 +188.10699 1101991.0 +192.09375 469162.0 +197.13313 1231311.0 +207.11739 667038.0 +216.10236 45921764.0 +225.12729 615992.0 +244.13345 5845476.0 +253.12317 483222.0 +270.14972 5260680.0 +302.17508 467268.0 + +COMPOUND_NAME: Spinetoram J SCANNUMBER: 2785 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5718,32 +5719,32 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 -87.04429 367892.0 -95.04928 288081.0 -97.06488 2777411.0 -98.09655 8992013.0 -99.04415 801171.0 -99.08067 1598443.0 -111.04435 203657.0 -115.0755 975367.0 -124.11241 446241.0 -125.05997 894301.0 -127.07556 507677.0 -142.12299 18851726.0 -157.08623 430463.0 -157.10155 1058798.0 -160.13321 524113.0 -171.11707 230127.0 -199.11194 246050.0 -203.10715 581698.0 -217.12222 236328.0 - +87.04429 367892.0 +95.04928 288081.0 +97.06488 2777411.0 +98.09655 8992013.0 +99.04415 801171.0 +99.08067 1598443.0 +111.04435 203657.0 +115.0755 975367.0 +124.11241 446241.0 +125.05997 894301.0 +127.07556 507677.0 +142.12299 18851726.0 +157.08623 430463.0 +157.10155 1058798.0 +160.13321 524113.0 +171.11707 230127.0 +199.11194 246050.0 +203.10715 581698.0 +217.12222 236328.0 + +COMPOUND_NAME: Hydramethylnon SCANNUMBER: 1646 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5754,61 +5755,61 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -86.09703 592073.0 -97.07668 1102254.0 -102.04713 162761.0 -109.07671 152336.0 -111.09241 210434.0 -112.08799 1438576.0 -112.1001 1334338.0 -113.10799 1043525.0 -126.10352 2018271.0 -127.11132 687935.0 -128.1188 2868988.0 -151.03604 3123530.0 -153.11414 318101.0 -159.04243 1900688.0 -163.12367 266550.0 -169.04726 264978.0 -171.04259 9972201.0 -178.04718 949330.0 -183.04219 978938.0 -196.0376 218268.0 -198.05374 693364.0 -209.05803 231723.0 -213.06461 1076938.0 -214.04874 274804.0 -218.05339 138241.0 -223.04858 173264.0 -225.06474 1428863.0 -238.05968 4320120.0 -239.08025 155000.0 -247.08057 319312.0 -253.14586 318558.0 -255.08643 272181.0 -267.08603 1563035.0 -270.13541 250539.0 -281.12677 392614.0 -295.14307 440522.0 -298.08517 500719.0 -298.15424 170519.0 -299.09323 317366.0 -307.14276 192450.0 -323.14941 13337730.0 -328.07541 186287.0 -334.15344 701456.0 -348.08228 404641.0 -353.0658 262110.0 -366.07346 193709.0 -368.08932 5815862.0 -495.20059 2433116.0 - +86.09703 592073.0 +97.07668 1102254.0 +102.04713 162761.0 +109.07671 152336.0 +111.09241 210434.0 +112.08799 1438576.0 +112.1001 1334338.0 +113.10799 1043525.0 +126.10352 2018271.0 +127.11132 687935.0 +128.1188 2868988.0 +151.03604 3123530.0 +153.11414 318101.0 +159.04243 1900688.0 +163.12367 266550.0 +169.04726 264978.0 +171.04259 9972201.0 +178.04718 949330.0 +183.04219 978938.0 +196.0376 218268.0 +198.05374 693364.0 +209.05803 231723.0 +213.06461 1076938.0 +214.04874 274804.0 +218.05339 138241.0 +223.04858 173264.0 +225.06474 1428863.0 +238.05968 4320120.0 +239.08025 155000.0 +247.08057 319312.0 +253.14586 318558.0 +255.08643 272181.0 +267.08603 1563035.0 +270.13541 250539.0 +281.12677 392614.0 +295.14307 440522.0 +298.08517 500719.0 +298.15424 170519.0 +299.09323 317366.0 +307.14276 192450.0 +323.14941 13337730.0 +328.07541 186287.0 +334.15344 701456.0 +348.08228 404641.0 +353.0658 262110.0 +366.07346 193709.0 +368.08932 5815862.0 +495.20059 2433116.0 + +COMPOUND_NAME: Aminocarb_1 SCANNUMBER: 742 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5819,18 +5820,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 176701.0 -122.06016 1917070.0 -136.07611 928093.0 -137.08363 8823033.0 -152.10725 186336.0 - +120.05733 176701.0 +122.06016 1917070.0 +136.07611 928093.0 +137.08363 8823033.0 +152.10725 186336.0 + +COMPOUND_NAME: Aminocarb_2 SCANNUMBER: 1198 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5841,18 +5842,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 247123.0 -122.06016 2666029.0 -136.07611 1253139.0 -137.08363 12201258.0 -152.10725 242082.0 - +120.05733 247123.0 +122.06016 2666029.0 +136.07611 1253139.0 +137.08363 12201258.0 +152.10725 242082.0 + +COMPOUND_NAME: Propamocarb_1 SCANNUMBER: 687 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5863,15 +5864,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 201548.0 -102.05516 5038638.0 - +86.0966 201548.0 +102.05516 5038638.0 + +COMPOUND_NAME: Propamocarb_2 SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5882,15 +5883,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 107829.0 -102.05516 2507023.0 - +86.0966 107829.0 +102.05516 2507023.0 + +COMPOUND_NAME: Formetanate_1 SCANNUMBER: 711 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5901,26 +5902,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -93.03365 1796.0 -107.04935 1981.0 -111.04435 82262.0 -118.04142 1927.0 -120.04462 150907.0 -121.03984 67610.0 -122.06016 5909.0 -122.75254 1678.0 -150.98424 1930.0 -165.1024 143887.0 -173.50876 2616.0 -200.05632 2056.0 -208.52768 2170.0 - +93.03365 1796.0 +107.04935 1981.0 +111.04435 82262.0 +118.04142 1927.0 +120.04462 150907.0 +121.03984 67610.0 +122.06016 5909.0 +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +COMPOUND_NAME: Formetanate_2 SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5931,28 +5932,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.05441 6330.0 -93.03365 27201.0 -107.04935 4024.0 -111.04435 131558.0 -115.05429 3711.0 -117.06996 5571.0 -118.04177 4476.0 -120.04462 274740.0 -121.03984 113412.0 -122.06016 7843.0 -124.07605 4049.0 -135.04427 4178.0 -145.06488 3067.0 -164.95049 3848.0 -165.1024 263802.0 - +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 + +COMPOUND_NAME: Mexacarbate SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5963,18 +5964,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -134.07283 2632951.0 -136.07611 26036728.0 -150.092 1572118.0 -151.09932 54847764.0 -166.12282 1541928.0 - +134.07283 2632951.0 +136.07611 26036728.0 +150.092 1572118.0 +151.09932 54847764.0 +166.12282 1541928.0 + +COMPOUND_NAME: Monceren SCANNUMBER: 3999 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5985,18 +5986,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -89.03881 550831.0 -94.06543 635265.0 -106.06545 446416.0 -125.01307 512150.0 -125.01532 37442116.0 - +89.03881 550831.0 +94.06543 635265.0 +106.06545 446416.0 +125.01307 512150.0 +125.01532 37442116.0 + +COMPOUND_NAME: Desmedipham SCANNUMBER: 2271 IONMODE: positive SPECTRUMTYPE: Centroid @@ -6007,16 +6008,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -136.03947 1773399.0 -154.04993 1002798.0 -182.08162 6480130.0 - +136.03947 1773399.0 +154.04993 1002798.0 +182.08162 6480130.0 + +COMPOUND_NAME: Phenmedipham SCANNUMBER: 2458 IONMODE: positive SPECTRUMTYPE: Centroid @@ -6027,12 +6028,11 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -136.03947 2596929.0 -168.06587 7038054.0 - +136.03947 2596929.0 +168.06587 7038054.0 + diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/harmonized_msp_peakcomments_out.msp --- a/test-data/convert/harmonized_msp_peakcomments_out.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Acephate SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,29 +9,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.09368 1128.0 -93.11512 1241.0 -95.10279 1118.0 -101.31465 1152.0 -102.90688 1322.0 -103.98039 1201.0 -112.01607 12289.0 -112.99994 38027.0 -115.00399 1634.0 -124.98121 922.0 -128.97701 9208.0 -132.57193 1350.0 -135.84808 1428.0 -142.99275 16419.0 -147.94205 1750.0 -173.5094 2353.0 - +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +COMPOUND_NAME: Carbaryl SCANNUMBER: 2257 IONMODE: positive SPECTRUMTYPE: Centroid @@ -41,14 +42,14 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" - +145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +COMPOUND_NAME: Dicrotophos SCANNUMBER: 1516 IONMODE: positive SPECTRUMTYPE: Centroid @@ -59,18 +60,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -112.074 102027.0 -112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" -127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" -238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" - +112.074 102027.0 +112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +COMPOUND_NAME: Dimethoate SCANNUMBER: 1865 IONMODE: positive SPECTRUMTYPE: Centroid @@ -81,21 +82,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" -124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" -142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" -156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" -170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" -197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" -198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" -230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" - +88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +COMPOUND_NAME: Dimethomorph SCANNUMBER: 3852 IONMODE: positive SPECTRUMTYPE: Centroid @@ -106,35 +107,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" -125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" -165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" -165.06543 350695.0 -195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" -223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" -227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" -229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" -235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" -238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" -242.04929 2449236.0 -243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" -257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" -258.04443 3232295.0 -266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" -270.04492 608851.0 -273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" -286.03912 483547.0 -301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" - +114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695.0 +195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236.0 +243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295.0 +266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851.0 +273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547.0 +301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + +COMPOUND_NAME: Methamidophos SCANNUMBER: 1009 IONMODE: positive SPECTRUMTYPE: Centroid @@ -145,17 +146,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -98.00042 37721.0 -109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" -112.01607 2867923.0 -127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" - +98.00042 37721.0 +109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01607 2867923.0 +127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + +COMPOUND_NAME: Mevinphos SCANNUMBER: 1924 IONMODE: positive SPECTRUMTYPE: Centroid @@ -166,17 +167,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" -127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" -225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" - +99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" +127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + +COMPOUND_NAME: Omethoate SCANNUMBER: 1246 IONMODE: positive SPECTRUMTYPE: Centroid @@ -187,18 +188,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" -124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" -127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" -142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" - +104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" +124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" +142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + +COMPOUND_NAME: Temephos SCANNUMBER: 5447 IONMODE: positive SPECTRUMTYPE: Centroid @@ -209,57 +210,57 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" -125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" -127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" -139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" -142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" -154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" -157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" -171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" -172.03448 151150.0 -183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" -184.03453 206568.0 -187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" -199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" -200.02902 385101.0 -201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" -211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" -215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" -217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" -218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" -219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" -230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" -232.03233 244260.0 -233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" -247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" -248.03291 127038.0 -261.98486 132283.0 -262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" -264.00052 186556.0 -278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" -293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" -293.99384 84250.0 -294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" -296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" -298.0065 151600.0 -311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" -313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" -327.99893 299098.0 -341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" -342.01566 293721.0 -356.03104 227870.0 -357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" -387.9765 125383.0 - +124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" +127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" +142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" +154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" +157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" +171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" +172.03448 151150.0 +183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" +184.03453 206568.0 +187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02902 385101.0 +201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" +211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" +215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" +217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" +218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" +219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" +230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.03233 244260.0 +233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" +247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" +264.00052 186556.0 +278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" +293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" +293.99384 84250.0 +294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" +296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" +298.0065 151600.0 +311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" +313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" +327.99893 299098.0 +341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" +387.9765 125383.0 + +COMPOUND_NAME: Trichlorfon SCANNUMBER: 1625 IONMODE: positive SPECTRUMTYPE: Centroid @@ -270,17 +271,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -93.01007 104589.0 -97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" -112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" - +93.01007 104589.0 +97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" +112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + +COMPOUND_NAME: Vamidothion SCANNUMBER: 2002 IONMODE: positive SPECTRUMTYPE: Centroid @@ -291,16 +292,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" -146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" -288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" - +118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" +146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + +COMPOUND_NAME: Aldicarb sulfone SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid @@ -311,22 +312,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" -106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" -120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" -148.03964 11931.0 -148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" -166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" - +86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931.0 +148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +COMPOUND_NAME: Benfuracarb SCANNUMBER: 4766 IONMODE: positive SPECTRUMTYPE: Centroid @@ -337,35 +338,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" -102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" -109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" -111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" -112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" -115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" -125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" -133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" -137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" -143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" -144.05734 107852.0 -149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" -153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" -158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" -161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" -167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" -167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" -171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" -177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" -195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" - +90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" +102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" +109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" +115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" +125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.05734 107852.0 +149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" +153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" +158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +COMPOUND_NAME: Butoxycarboxim SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid @@ -376,22 +377,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" -106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" -120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" -148.03964 11931.0 -148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" -166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" - +86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931.0 +148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +COMPOUND_NAME: Furathiocarb SCANNUMBER: 4928 IONMODE: positive SPECTRUMTYPE: Centroid @@ -402,62 +403,62 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 -87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" -90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" -91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" -105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" -107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" -109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" -111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" -115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07793 135317.0 -121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" -123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" -125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" -131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" -133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" -134.01871 277355.0 -134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" -135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" -137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" -139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" -139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" -143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" -144.05734 1163702.0 -145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" -146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" -147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" -149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" -149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" -149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" -153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" -153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" -161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" -163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" -164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" -165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" -167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" -167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" -171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" -177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" -180.02414 213051.0 -195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" - +87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" +105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07793 135317.0 +121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" +123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" +133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +134.01871 277355.0 +134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" +135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" +137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" +143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" +144.05734 1163702.0 +145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" +147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" +149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" +149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" +149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" +153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" +153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" +161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" +164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" +165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" +167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" +171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +180.02414 213051.0 +195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +COMPOUND_NAME: Methabenzthiazuron SCANNUMBER: 3333 IONMODE: positive SPECTRUMTYPE: Centroid @@ -468,21 +469,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" -123.01394 375280.0 -124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" -132.06825 123566.0 -150.02492 9399192.0 -163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" -165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" - +92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +123.01394 375280.0 +124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" +165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + +COMPOUND_NAME: Tebuthiuron SCANNUMBER: 1984 IONMODE: positive SPECTRUMTYPE: Centroid @@ -493,22 +494,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" -89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" -101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" -116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" -141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" -142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" -156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" -157.06721 6762498.0 -172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" - +88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" +89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" +101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" +116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" +141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" +142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06721 6762498.0 +172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + +COMPOUND_NAME: Thidiazuron SCANNUMBER: 2185 IONMODE: positive SPECTRUMTYPE: Centroid @@ -519,20 +520,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -94.0652 188105.0 -95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" -105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" - +92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +94.0652 188105.0 +95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" +105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + +COMPOUND_NAME: Ethiofencarb SCANNUMBER: 2307 IONMODE: positive SPECTRUMTYPE: Centroid @@ -543,19 +544,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -105.04477 32913.0 -107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" -120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -147.93529 2678.0 - +95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.04477 32913.0 +107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" +120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +147.93529 2678.0 + +COMPOUND_NAME: Methiocarb SCANNUMBER: 2724 IONMODE: positive SPECTRUMTYPE: Centroid @@ -566,17 +567,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" -169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" -226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" - +121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" +169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" +226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + +COMPOUND_NAME: Carbofuran SCANNUMBER: 1753 IONMODE: positive SPECTRUMTYPE: Centroid @@ -587,23 +588,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" -105.04506 153330.0 -111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" -119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" -119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" -137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" -147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" - +91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +105.04506 153330.0 +111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" +137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + +COMPOUND_NAME: Chloroxuron SCANNUMBER: 4866 IONMODE: positive SPECTRUMTYPE: Centroid @@ -614,47 +615,47 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" -98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" -120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" -128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" -139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" -147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" -149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -152.00261 21619.0 -154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" -163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" -164.09476 19883.0 -168.05711 61850.0 -173.50755 33783.0 -175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" -182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" -183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" -190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" -191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" -211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" -218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" -219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" -233.15379 75598.0 -246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" -249.18484 96150.0 - +94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" +120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +152.00261 21619.0 +154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" +190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" +191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" +218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" +219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" +233.15379 75598.0 +246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" +249.18484 96150.0 + +COMPOUND_NAME: Chlortoluron SCANNUMBER: 2586 IONMODE: positive SPECTRUMTYPE: Centroid @@ -665,27 +666,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" -105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" -113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" -132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" -133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" -140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" -153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" - +89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" +105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" +113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" +140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" +153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + +COMPOUND_NAME: Cycluron SCANNUMBER: 2273 IONMODE: positive SPECTRUMTYPE: Centroid @@ -696,17 +697,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" -111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" -147.92079 14411.0 -147.93768 15209.0 - +89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" +147.92079 14411.0 +147.93768 15209.0 + +COMPOUND_NAME: Diethofencarb SCANNUMBER: 3582 IONMODE: positive SPECTRUMTYPE: Centroid @@ -717,20 +718,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" -180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" -180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" -198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" -208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" -226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" -268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" - +152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" +180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" +198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" +208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" +226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" +268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + +COMPOUND_NAME: Diflubenzuron SCANNUMBER: 5619 IONMODE: positive SPECTRUMTYPE: Centroid @@ -741,16 +742,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" -158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" -311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" - +141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + +COMPOUND_NAME: Diuron SCANNUMBER: 3192 IONMODE: positive SPECTRUMTYPE: Centroid @@ -761,21 +762,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" -132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -151.03258 25890.0 -152.99777 66942.0 -159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" -172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" -187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" - +123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +COMPOUND_NAME: Dioxacarb SCANNUMBER: 1320 IONMODE: positive SPECTRUMTYPE: Centroid @@ -786,19 +787,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" -162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" -167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" -208.95668 21966.0 -224.12801 18664.0 - +95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" +162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" +208.95668 21966.0 +224.12801 18664.0 + +COMPOUND_NAME: Bendiocarb SCANNUMBER: 1667 IONMODE: positive SPECTRUMTYPE: Centroid @@ -809,17 +810,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" -167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" -224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" -224.12801 22894.0 - +109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" +167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" +224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" +224.12801 22894.0 + +COMPOUND_NAME: Fenobucarb SCANNUMBER: 2735 IONMODE: positive SPECTRUMTYPE: Centroid @@ -830,18 +831,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" -152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" -208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" -208.15242 67196.0 - +95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" +152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" +208.15242 67196.0 + +COMPOUND_NAME: Flufenoxuron SCANNUMBER: 7794 IONMODE: positive SPECTRUMTYPE: Centroid @@ -852,22 +853,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" -141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" -141.02489 125031.0 -158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" -306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" -326.76685 460767.0 -328.76389 301405.0 -407.68225 401379.0 -409.68002 103253.0 - +140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" +141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +141.02489 125031.0 +158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +COMPOUND_NAME: Fluometuron SCANNUMBER: 1879 IONMODE: positive SPECTRUMTYPE: Centroid @@ -878,27 +879,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" -140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" -141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" -145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" -148.03093 43335.0 -160.03375 16242.0 -160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" -163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" -168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" -173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" -173.50755 34131.0 -178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" -188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" -192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" - +133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" +141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" +163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" +168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" +173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +173.50755 34131.0 +178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" +188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" +192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + +COMPOUND_NAME: Forchlorfenuron SCANNUMBER: 3521 IONMODE: positive SPECTRUMTYPE: Centroid @@ -909,19 +910,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" -94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" -111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" -129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" -137.03458 1954463.0 -155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" - +93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" +94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" +129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" +137.03458 1954463.0 +155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + +COMPOUND_NAME: 3-Hydroxycarbofuran SCANNUMBER: 1109 IONMODE: positive SPECTRUMTYPE: Centroid @@ -932,20 +933,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" -181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" -207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" -208.95668 38515.0 -220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" -238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" - +135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" +207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" +208.95668 38515.0 +220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" +238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + +COMPOUND_NAME: Indoxacarb SCANNUMBER: 7519 IONMODE: positive SPECTRUMTYPE: Centroid @@ -956,51 +957,51 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 -104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" -128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" -134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" -162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" -163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" -163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" -165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" -167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" -168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" -174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" -177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" -177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" -179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" -180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" -182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" -189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" -190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" -190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" -194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" -195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" -203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" -204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" -207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" -208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" -215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" -217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" -218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" -219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" -223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" - +104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" +163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" +163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" +167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" +168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" +174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" +177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" +177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" +179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" +180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" +182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" +189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" +190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" +207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" +215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" +217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" +223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + +COMPOUND_NAME: Iprovalicarb SCANNUMBER: 3798 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1011,22 +1012,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" -117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" -119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" -144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" -158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" -161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" -186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" -203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" -321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" - +116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" +117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" +119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" +144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" +158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" +186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" +203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" +321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + +COMPOUND_NAME: Isoproturon SCANNUMBER: 2221 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1037,40 +1038,40 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.06519 63492.0 -95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" -106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.08415 19657.0 -107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" -108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" -109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" -119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" -119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" -120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" -137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" -147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" -162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" -165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" - +91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 63492.0 +95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.08415 19657.0 +107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" +108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" +119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" +120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" +137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" +162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" +165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + +COMPOUND_NAME: Linuron SCANNUMBER: 3991 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1081,30 +1082,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" -126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" -127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" -132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -133.96875 42332.0 -142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" -153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -154.02942 31975.0 -159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" -160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" -165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" -167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" -173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" -181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" -182.02429 570846.0 -216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" - +123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96875 42332.0 +142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02942 31975.0 +159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" +167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" +173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" +181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02429 570846.0 +216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + +COMPOUND_NAME: Metobromuron SCANNUMBER: 2948 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1115,28 +1116,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" -91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" -119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" -120.06829 52547.0 -131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" -142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" -147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" -148.06332 717928.0 -169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" -170.96819 2866842.0 -183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" -226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" - +90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 52547.0 +131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 717928.0 +169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" +170.96819 2866842.0 +183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + +COMPOUND_NAME: Monolinuron SCANNUMBER: 2345 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1147,29 +1148,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" -91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" -92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.00744 171810.0 -119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" -120.06829 76212.0 -126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" -127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" -131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" -140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" -141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" -147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" -148.06332 1071865.0 -183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" - +90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00744 171810.0 +119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 76212.0 +126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" +147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 1071865.0 +183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + +COMPOUND_NAME: Fenoxycarb SCANNUMBER: 6056 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1180,17 +1181,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" -116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" -256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" -302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" - +88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" +116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" +256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" +302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + +COMPOUND_NAME: Fenuron SCANNUMBER: 1173 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1201,21 +1202,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -90.94795 13666.0 -92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -95.0478 10698.0 -95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -104.96333 7099.0 -105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" - +90.94795 13666.0 +92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.0478 10698.0 +95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +104.96333 7099.0 +105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + +COMPOUND_NAME: Isoprocarb SCANNUMBER: 2001 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1226,17 +1227,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" -152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" -194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" - +95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + +COMPOUND_NAME: Pyraclostrobin SCANNUMBER: 8910 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1247,24 +1248,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" -163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" -164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" -194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" -296.05423 282175.0 -296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" -324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" -356.07611 701579.0 -356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" -357.08807 317478.0 -388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" - +162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" +164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" +194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" +296.05423 282175.0 +296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" +324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" +356.07611 701579.0 +356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" +357.08807 317478.0 +388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + +COMPOUND_NAME: Siduron_1 SCANNUMBER: 3358 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1275,21 +1276,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" -95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" -105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" - +92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +COMPOUND_NAME: Siduron_2 SCANNUMBER: 3451 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1300,21 +1301,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -94.06519 3308508.0 -95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" -105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" - +92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 3308508.0 +95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +COMPOUND_NAME: Thiobencarb SCANNUMBER: 6489 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1325,16 +1326,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" - +89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +COMPOUND_NAME: Triflumuron SCANNUMBER: 5946 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1345,20 +1346,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" -138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -139.00452 474854.0 -156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" -178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" - +113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" +138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.00452 474854.0 +156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" +178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + +COMPOUND_NAME: Propham SCANNUMBER: 3629 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1369,26 +1370,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -97.02845 206258.0 -105.0335 4841.0 -105.04477 6538.0 -106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" -117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" -134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -152.0343 3135.0 - +91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" +117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +152.0343 3135.0 + +COMPOUND_NAME: Propoxur SCANNUMBER: 1562 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1399,19 +1400,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" -111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" -153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" -168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" -199.97662 26875.0 -210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" - +93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" +199.97662 26875.0 +210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + +COMPOUND_NAME: Neburon SCANNUMBER: 4942 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1422,25 +1423,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -88.11217 614563.0 -114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" -123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" -127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" -132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -152.99777 149347.0 -159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" -161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" -172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" -173.50816 20256.0 -187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" - +88.11217 614563.0 +114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.99777 149347.0 +159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" +172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.50816 20256.0 +187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +COMPOUND_NAME: Pirimicarb SCANNUMBER: 1410 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1451,29 +1452,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" -94.05271 17085.0 -109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" -123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" -124.06345 155955.0 -137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" -138.0789 659866.0 -139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" -150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" -152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" -166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" -167.10577 250650.0 -168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" -180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" -182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" -195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" - +85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" +94.05271 17085.0 +109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.06345 155955.0 +137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.0789 659866.0 +139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" +150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 250650.0 +168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" +180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" +182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" +195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + +COMPOUND_NAME: Promecarb SCANNUMBER: 3089 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1484,16 +1485,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" -151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" -208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" - +109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" +208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + +COMPOUND_NAME: Ametryn SCANNUMBER: 2984 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1504,28 +1505,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" -96.05421 57071.0 -96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" -102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" -110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" -116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" -140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" -144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" -158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" -184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" -186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" -228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" - +85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05421 57071.0 +96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" +144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" +186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + +COMPOUND_NAME: Azoxystrobin SCANNUMBER: 7002 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1536,59 +1537,59 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 -120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" -129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" -130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" -133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" -134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" -141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" -143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" -145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" -145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" -155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" -156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" -169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" -170.04799 171763.0 -171.03239 360415.0 -171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" -172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" -173.04782 282353.0 -177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" -182.04868 292236.0 -182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" -199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" -200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" -201.04263 1807636.0 -201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" -210.04311 1974682.0 -210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" -211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" -216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" -246.07988 182890.0 -272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" -273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" -273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" -274.07443 221912.0 -275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" -287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" -288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" -300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" -301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" -312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" -315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" -316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" -328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" -329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" -344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" -372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" - +120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" +129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" +130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" +133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" +134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" +141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" +143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" +145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" +145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" +155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" +156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" +169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04782 282353.0 +177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" +182.04868 292236.0 +182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" +199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" +200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04263 1807636.0 +201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" +210.04311 1974682.0 +210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" +211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" +216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" +246.07988 182890.0 +272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" +273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" +273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" +274.07443 221912.0 +275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" +287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" +288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" +300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" +301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" +312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" +315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" +316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" +328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" +329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" +344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" +372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + +COMPOUND_NAME: Benalaxyl SCANNUMBER: 7850 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1599,21 +1600,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" -122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" -133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" - +91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" +133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + +COMPOUND_NAME: Boscalid SCANNUMBER: 6328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1624,40 +1625,40 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" -112.03961 562594.0 -114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" -130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" -139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" -152.06248 66998.0 -216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" -227.07349 93814.0 -228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" -229.08876 93365.0 -230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" -238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" -242.08464 181011.0 -243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" -244.09969 317520.0 -253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" -254.08458 657164.0 -264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" -270.07944 187992.0 -271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" -272.09424 5476461.0 -279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" -289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" -305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" -306.05643 72921.0 -307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" - +96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" +112.03961 562594.0 +114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" +130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" +152.06248 66998.0 +216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +227.07349 93814.0 +228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" +229.08876 93365.0 +230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" +238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" +242.08464 181011.0 +243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" +244.09969 317520.0 +253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" +254.08458 657164.0 +264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" +270.07944 187992.0 +271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" +272.09424 5476461.0 +279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" +289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" +305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" +306.05643 72921.0 +307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + +COMPOUND_NAME: Carbetamide SCANNUMBER: 2756 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1668,25 +1669,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" -100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" -118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" -120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -126.01047 99599.0 -138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" -144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" -164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" -192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" -237.07993 102575.0 -237.09068 314588.0 -237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" - +85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" +100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" +120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +126.01047 99599.0 +138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" +144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" +164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" +192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + +COMPOUND_NAME: Carfentrazone ethyl SCANNUMBER: 6914 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1697,88 +1698,88 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 -87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" -92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" -168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" -168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" -169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" -169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" -176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" -176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" -183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" -183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" -186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" -194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" -195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" -197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" -201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" -203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" -204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" -206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" -207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" -209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" -209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" -211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" -212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" -213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" -214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" -215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" -220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" -221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" -222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" -223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" -223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" -226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" -227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" -228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" -228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" -229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" -230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" -231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" -232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" -233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" -233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" -236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" -239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" -240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" -242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" -246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" -248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" -248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" -249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" -251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" -252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" -256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" -257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" -258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" -261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" -268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" -268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" -270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" -270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" -274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" -276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" -280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" -282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" -284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" -288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" -290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" -298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" -302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" -303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" -316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" -318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" -320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" -338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" -345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" - +87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" +92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" +169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" +176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" +176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" +183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" +183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" +201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" +203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" +204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" +206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" +209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" +209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" +211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" +213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" +214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" +215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" +220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" +221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" +222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" +223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" +223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" +226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" +227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" +228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" +228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" +229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" +230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" +231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" +232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" +233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" +233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" +236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" +239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" +240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" +242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" +246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" +248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" +248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" +249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" +251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" +252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" +257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" +258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" +261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" +268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" +268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" +270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" +274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" +276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" +280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" +284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" +288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" +302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" +318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" +320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" +338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" +345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + +COMPOUND_NAME: Chlorantraniliprole SCANNUMBER: 5260 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1789,17 +1790,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" -450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" -463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" -481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" - +283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" +450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" +463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" +481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + +COMPOUND_NAME: Clofentezine SCANNUMBER: 9818 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1810,18 +1811,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" -102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" -120.04463 495630.0 -130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" -138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" - +92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" +120.04463 495630.0 +130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" +138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + +COMPOUND_NAME: Cyprodinil SCANNUMBER: 5584 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1832,81 +1833,81 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 -89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" -93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" -95.04928 1106686.0 -104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" -105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" -106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" -107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" -108.06842 996581.0 -108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" -109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" -110.06014 373109.0 -115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" -118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" -118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" -119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" -123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" -124.07606 563904.0 -130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" -132.06825 1932161.0 -133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" -134.06033 753709.0 -142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" -143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" -144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" -144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" -149.07127 251299.0 -156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" -157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" -158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" -159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" -165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" -167.07332 1087973.0 -168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" -168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" -169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" -170.0843 204211.0 -171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" -181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" -182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" -182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" -183.07944 619682.0 -183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" -184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" -185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" -191.07323 180652.0 -193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" -194.08405 2240403.0 -196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" -197.09528 430359.0 -198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" -199.11044 212040.0 -207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" -208.10004 666594.0 -209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" -210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" -211.11086 699261.0 -224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" -226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" - +89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" +93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 1106686.0 +104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" +107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" +108.06842 996581.0 +108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" +109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.06014 373109.0 +115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" +118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" +119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" +123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" +124.07606 563904.0 +130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.06825 1932161.0 +133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" +134.06033 753709.0 +142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" +144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" +149.07127 251299.0 +156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" +159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" +165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" +167.07332 1087973.0 +168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" +170.0843 204211.0 +171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" +181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" +182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 619682.0 +183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" +191.07323 180652.0 +193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +194.08405 2240403.0 +196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" +197.09528 430359.0 +198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" +199.11044 212040.0 +207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.10004 666594.0 +209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" +211.11086 699261.0 +224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" +226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + +COMPOUND_NAME: Cyromazine_1 SCANNUMBER: 614 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1917,22 +1918,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" -108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" -110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" -125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" -127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" -139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" -150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" -151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" -167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" - +85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" +108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +COMPOUND_NAME: Cyromazine_2 SCANNUMBER: 946 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1943,25 +1944,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.05095 323769.0 -100.08693 5287.0 -108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" -110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" -112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" -125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" -127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" -139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" -150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" -151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" -155.01868 3272.0 -167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" - +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" +125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +155.01868 3272.0 +167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +COMPOUND_NAME: Dimoxystrobin SCANNUMBER: 7508 IONMODE: positive SPECTRUMTYPE: Centroid @@ -1972,38 +1973,38 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05786 587003.0 -106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" -122.09238 613096.0 -134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" -135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" -148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" -148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" -149.10986 53924.0 -149.11572 1649040.0 -178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" -193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" -195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" -221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" -222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" -222.10396 66419.0 -223.09956 719508.0 - +89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05786 587003.0 +106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" +122.09238 613096.0 +134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" +148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" +148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" +149.10986 53924.0 +149.11572 1649040.0 +178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" +195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" +221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" +222.10396 66419.0 +223.09956 719508.0 + +COMPOUND_NAME: Fenazaquin SCANNUMBER: 11226 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2014,27 +2015,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenazaquin RETENTION_TIME: 7.977267 PRECURSOR_MZ: 307.1813 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" -105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" -117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" -130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" -131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" -145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" -147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" -161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" - +91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" +131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" +147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" +161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + +COMPOUND_NAME: Fenhexamid SCANNUMBER: 5614 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2045,19 +2046,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenhexamid RETENTION_TIME: 6.679342 PRECURSOR_MZ: 302.0717 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" -97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" -142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" -143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" -177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" -302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" - +95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" +97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" +143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" +177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" +302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + +COMPOUND_NAME: Fenpyroximate SCANNUMBER: 10879 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2068,103 +2069,103 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenpyroximate RETENTION_TIME: 7.825895 PRECURSOR_MZ: 422.2081 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 90 -91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" -91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" -93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" -95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" -96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" -104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" -107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" -109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" -110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" -112.06348 143921.0 -113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" -117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -121.0638 98676.0 -121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" -122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" -123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" -124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" -129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" -130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" -131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" -131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" -132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" -132.06866 204911.0 -135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" -136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" -137.05911 95506.0 -138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" -139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" -141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" -142.05298 63910.0 -142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" -143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" -143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" -144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" -144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" -144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" -145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" -145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" -146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" -146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" -155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" -155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" -157.05295 67758.0 -157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" -157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" -158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" -158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" -159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" -159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" -160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" -169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" -170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" -170.0843 65958.0 -171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" -171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" -172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" -172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" -173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" -174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" -174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" -183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" -185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" -186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" -186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" -187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" -187.11115 179545.0 -188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" -188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" -189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" -197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" -198.07919 265419.0 -199.07426 148687.0 -199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" -200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" -201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" -202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" -214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" -215.10576 1548726.0 -230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" -231.10078 772223.0 -366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" - +91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" +91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" +96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" +104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" +107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" +109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" +110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" +112.06348 143921.0 +113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" +117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.0638 98676.0 +121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" +122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" +123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" +129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" +131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" +132.06866 204911.0 +135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" +136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.05911 95506.0 +138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" +141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.05298 63910.0 +142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" +143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" +144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" +144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" +144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" +145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" +146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" +146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" +155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" +155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.05295 67758.0 +157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" +157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" +158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" +159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" +159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" +160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" +169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" +170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" +170.0843 65958.0 +171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" +171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" +172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" +172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" +173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" +174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" +174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" +183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" +185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" +186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" +186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" +187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" +187.11115 179545.0 +188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" +188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" +189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" +197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" +201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" +202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" +214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" +215.10576 1548726.0 +230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" +231.10078 772223.0 +366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + +COMPOUND_NAME: Flonicamid SCANNUMBER: 1609 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2175,35 +2176,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" -101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" -126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" -128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" -129.03873 894240.0 -134.04785 187862.0 -135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" -136.04333 85854.0 -140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" -144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" -146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" -147.02966 723489.0 -148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" -153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" -155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" -156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" -164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" -174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" -175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" -176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" -183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" -203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" - +98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" +101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" +136.04333 85854.0 +140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" +144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" +146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" +147.02966 723489.0 +148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" +153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" +155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" +156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" +164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" +174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" +175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" +176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" +183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" +203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + +COMPOUND_NAME: Fluoxastrobin SCANNUMBER: 7721 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2214,98 +2215,98 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 -90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" -95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" -120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" -129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" -129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" -130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" -132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" -134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" -138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" -138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" -144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" -145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" -150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" -151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" -154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" -157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" -159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" -160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" -160.04352 103289.0 -161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" -162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" -162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" -162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" -163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" -163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" -164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" -168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" -170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" -175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" -176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" -178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" -179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" -183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" -188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" -188.05785 92062.0 -189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" -190.04181 129380.0 -191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" -202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" -205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" -205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" -214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" -214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" -216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" -218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" -223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" -223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" -225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" -228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" -229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" -230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" -240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" -241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" -244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" -246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" -251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" -252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" -255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" -257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" -266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" -274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" -277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" -278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" -279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" -280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" -304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" -306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" -313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" -315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" -318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" -331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" -340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" -342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" -367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" -383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" - +90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" +120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" +129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" +130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" +145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" +150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" +151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" +154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" +157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" +159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" +160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" +160.04352 103289.0 +161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" +162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" +162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" +162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" +163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" +164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" +168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" +170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" +175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" +176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" +178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" +179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" +183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" +188.05785 92062.0 +189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" +190.04181 129380.0 +191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" +205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" +205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" +214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" +214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" +216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" +218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" +223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" +223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" +225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" +228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" +229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" +230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" +240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" +241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" +244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" +246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" +251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" +252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" +255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" +257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" +266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" +274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" +277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" +278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" +279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" +280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" +304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" +306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" +313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" +315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" +318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" +331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" +340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" +342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" +367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" +383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + +COMPOUND_NAME: Flutolanil SCANNUMBER: 3979 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2316,25 +2317,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flutolanil RETENTION_TIME: 6.193638 PRECURSOR_MZ: 324.1214 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -121.03985 3392917.0 -130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" -145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" -166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" -173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" -194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" -214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" -222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" -242.05533 161728.0 -242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" -262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" - +111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +121.03985 3392917.0 +130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" +194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" +214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" +222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" +242.05533 161728.0 +242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" +262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + +COMPOUND_NAME: Furalaxyl SCANNUMBER: 3970 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2345,14 +2346,14 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" - +95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + +COMPOUND_NAME: Imazalil SCANNUMBER: 2732 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2363,30 +2364,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" -122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.02319 151710.0 -141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02344 201572.0 -158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -164.03893 173925.0 -172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" -175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" -176.0387 901695.0 -186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" -200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" -255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" - +102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" +122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02319 151710.0 +141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 201572.0 +158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03893 173925.0 +172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.0387 901695.0 +186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + +COMPOUND_NAME: Imidacloprid SCANNUMBER: 2109 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2397,49 +2398,49 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 -99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" -105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" -106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" -113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" -119.04804 44604.0 -119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" -120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" -126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" -127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" -128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" -131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" -132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" -133.06364 158210.0 -133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" -134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" -141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" -146.05891 66316.0 -146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" -147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" -148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" -158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" -159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" -159.07906 265140.0 -166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" -167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" -173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" -174.09048 481291.0 -175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" -180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" -181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" -191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" -194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" -208.05171 91411.0 -209.05724 1316587.0 -209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" - +99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" +105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" +113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" +119.04804 44604.0 +119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" +126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" +128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" +131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" +132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" +133.06364 158210.0 +133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" +134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" +141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" +146.05891 66316.0 +146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" +147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" +148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" +158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" +159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" +159.07906 265140.0 +166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" +167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" +173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" +174.09048 481291.0 +175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" +180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" +181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" +191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" +194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + +COMPOUND_NAME: Mandipropamid SCANNUMBER: 7168 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2450,18 +2451,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" -328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" -356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" -412.04471 215694.0 -412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" - +204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" +328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" +356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" +412.04471 215694.0 +412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + +COMPOUND_NAME: Mepanipyrim SCANNUMBER: 7089 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2472,115 +2473,115 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mepanipyrim RETENTION_TIME: 6.936112 PRECURSOR_MZ: 224.1185 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 102 -89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" -91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" -91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" -92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -94.04169 907699.0 -94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" -95.04928 7648441.0 -96.04461 836099.0 -104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" -105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" -105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" -106.05285 481449.0 -106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" -107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" -107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" -115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" -117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" -118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" -121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" -122.06017 546355.0 -124.07606 570495.0 -128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" -129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" -129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" -130.05293 226615.0 -130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" -132.06825 1922003.0 -139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.08679 888214.0 -140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" -142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" -143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" -146.06033 239932.0 -146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" -147.07945 1981982.0 -149.07127 472905.0 -152.06248 907036.0 -153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" -156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" -156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" -157.08888 215289.0 -158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" -159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" -160.07613 1334605.0 -165.05745 274138.0 -166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" -167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" -167.07332 1978108.0 -168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" -168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" -169.06438 286507.0 -169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" -170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" -178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" -179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -179.07304 1573880.0 -180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" -181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" -181.08871 558180.0 -182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" -182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" -183.07944 1118528.0 -183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" -184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" -184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" -185.0714 378043.0 -190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" -191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" -191.07323 287427.0 -192.06876 5238670.0 -193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" -194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" -194.08405 455850.0 -195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" -196.0995 1003846.0 -197.09528 319437.0 -197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" -205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" -206.08452 12079029.0 -207.0798 627312.0 -207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" -208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" -208.09923 895713.0 -209.09537 7619410.0 -221.09558 532629.0 -222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" -223.11121 2054946.0 -224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" - +89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" +92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.04169 907699.0 +94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 7648441.0 +96.04461 836099.0 +104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" +106.05285 481449.0 +106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" +107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" +115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" +117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" +118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" +121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" +122.06017 546355.0 +124.07606 570495.0 +128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" +129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" +130.05293 226615.0 +130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" +132.06825 1922003.0 +139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.08679 888214.0 +140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +146.06033 239932.0 +146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +157.08888 215289.0 +158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" +167.07332 1978108.0 +168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" +168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.06438 286507.0 +169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" +170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" +179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +179.07304 1573880.0 +180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +181.08871 558180.0 +182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 1118528.0 +183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" +185.0714 378043.0 +190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" +191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" +194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" +194.08405 455850.0 +195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" +196.0995 1003846.0 +197.09528 319437.0 +197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" +205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" +206.08452 12079029.0 +207.0798 627312.0 +207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" +208.09923 895713.0 +209.09537 7619410.0 +221.09558 532629.0 +222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.11121 2054946.0 +224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + +COMPOUND_NAME: Dinotefuran SCANNUMBER: 1471 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2591,26 +2592,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Dinotefuran RETENTION_TIME: 1.502809 PRECURSOR_MZ: 203.1141 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -87.07939 212770.0 -100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" -101.09495 14292.0 -112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" -113.09509 522233.0 -114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" -127.11057 50518.0 -128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" -129.08989 1106553.0 -129.12611 128089.0 -157.12112 345152.0 -173.11627 46987.0 -203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" - +87.07939 212770.0 +100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" +101.09495 14292.0 +112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" +113.09509 522233.0 +114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" +127.11057 50518.0 +128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + +COMPOUND_NAME: Metaflumizone SCANNUMBER: 8648 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2621,46 +2622,46 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 -89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" -116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" -128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" -159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" -171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" -174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" -176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" -177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" -178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" -190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" -191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" -204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" -218.08452 1276107.0 -219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" -220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" -221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" -233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" -238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" -240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" -245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" -247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" -247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" -260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" -267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" -273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" -273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" -286.07156 143270.0 -287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" -288.0871 575359.0 -330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" - +89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" +116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" +128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" +159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" +171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" +174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" +176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" +177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" +178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" +190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" +191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" +204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" +218.08452 1276107.0 +219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" +220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" +221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" +233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" +238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" +240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" +245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" +247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" +247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" +260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" +267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" +273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" +273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" +286.07156 143270.0 +287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" +288.0871 575359.0 +330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + +COMPOUND_NAME: Metalaxyl SCANNUMBER: 3592 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2671,37 +2672,37 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" -130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" -146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.10434 123350.0 -148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" -150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" -158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" -160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" -162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" -164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" -192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" -220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" - +91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10434 123350.0 +148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" +158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" +192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + +COMPOUND_NAME: Myclobutanil SCANNUMBER: 4181 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2712,31 +2713,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -125.01308 47666.0 -125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" -151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" -153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" -166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" -168.09337 31175.0 -175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" -178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" - +89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01308 47666.0 +125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" +166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" +168.09337 31175.0 +175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + +COMPOUND_NAME: Oxadixyl SCANNUMBER: 3029 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2747,20 +2748,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" -132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" -192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" -219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" -279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" - +102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" +132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" +279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + +COMPOUND_NAME: Prochloraz SCANNUMBER: 7968 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2771,16 +2772,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" -308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" -376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" - +265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" +308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" +376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + +COMPOUND_NAME: Prometon_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2791,29 +2792,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" -97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" -99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" -128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" -138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" -142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" -168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" - +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Prometon_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2824,35 +2825,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" -97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" -99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" -114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" -125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" -127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" -128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" -129.0112 167032.0 -138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" -142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" -168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" -226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" - +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Pymetrozine SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2863,15 +2864,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pymetrozine RETENTION_TIME: 1.373368 PRECURSOR_MZ: 218.1044 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" - +96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + +COMPOUND_NAME: Pyracarbolid SCANNUMBER: 3243 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2882,21 +2883,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyracarbolid RETENTION_TIME: 4.72542 PRECURSOR_MZ: 218.1182 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.04956 222486.0 -95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" -97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" -97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" -105.04477 279492.0 -107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" -115.03907 949155.0 -125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" - +92.04956 222486.0 +95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" +97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" +97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" +105.04477 279492.0 +107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +115.03907 949155.0 +125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + +COMPOUND_NAME: Pyrimethanil SCANNUMBER: 3684 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2907,56 +2908,56 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 -91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -95.04928 864623.0 -105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" -115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" -118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" -125.07124 2658422.0 -129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" -132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" -142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" -143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" -154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" -156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" -158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" -159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" -166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" -167.07332 885398.0 -168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" -173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" -173.50755 193551.0 -181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" -182.08163 471666.0 -182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" -183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" -184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" -185.09505 609372.0 -198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" -199.11044 154902.0 -200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" - +91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04928 864623.0 +105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" +125.07124 2658422.0 +129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07332 885398.0 +168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" +173.50755 193551.0 +181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +182.08163 471666.0 +182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" +183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" +184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.09505 609372.0 +198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" +199.11044 154902.0 +200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + +COMPOUND_NAME: Pyriproxyfen SCANNUMBER: 10159 IONMODE: positive SPECTRUMTYPE: Centroid @@ -2967,34 +2968,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" -105.04505 1487815.0 -105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" -134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" -141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" -155.06065 601649.0 -157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -170.07298 834102.0 -181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" -186.06801 602621.0 -194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" -199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" - +91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" +105.04505 1487815.0 +105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" +141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +155.06065 601649.0 +157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +170.07298 834102.0 +181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" +186.06801 602621.0 +194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" +199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + +COMPOUND_NAME: Mepronil SCANNUMBER: 5448 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3005,21 +3006,21 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" -108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" -109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" -111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" -119.0592 353581.0 -136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" - +91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" +108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" +109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" +111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +119.0592 353581.0 +136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + +COMPOUND_NAME: Spiroxamine_2 SCANNUMBER: 3190 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3030,17 +3031,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" -126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" - +100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +COMPOUND_NAME: Tebufenpyrad SCANNUMBER: 8797 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3051,30 +3052,30 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" -91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" -117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" -131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" -145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" -188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" -200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" -334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" - +90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" +91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" +131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" +188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" +200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" +334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + +COMPOUND_NAME: Terbumeton_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3085,29 +3086,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" -86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" -99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" -128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" -138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" -142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" -168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" - +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Terbumeton_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3118,35 +3119,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" -86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" -99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" -114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" -125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" -127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" -128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" -129.0112 167032.0 -138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" -142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" -168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" -226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" - +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Triadimefon SCANNUMBER: 4753 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3157,47 +3158,47 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" -94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" -95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" -105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" -109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" -110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" -111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" -120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" -125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" -127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" -129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" -133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" -146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" -159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" -161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -173.50877 58953.0 -175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" -190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" -197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" - +91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" +105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" +111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" +146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" +159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" +161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +173.50877 58953.0 +175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" +197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + +COMPOUND_NAME: Trifloxystrobin SCANNUMBER: 8085 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3208,33 +3209,33 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 -89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" -116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" -117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" -118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" -119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" -131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" -132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" -132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" -134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" -145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" -146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" -147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" -161.0475 625467.0 -163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" -173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" -186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" -206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" - +89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" +116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" +134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" +161.0475 625467.0 +163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" +173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + +COMPOUND_NAME: Zoxamide SCANNUMBER: 7511 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3245,20 +3246,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" -158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" -176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" -186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" -186.98138 1310863.0 -203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" - +122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" +176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" +186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" +186.98138 1310863.0 +203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + +COMPOUND_NAME: Quinoxyfen SCANNUMBER: 10658 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3269,41 +3270,41 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 -113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" -123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -123.03591 2234640.0 -133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" -150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" -162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" -168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" -178.01723 957090.0 -183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" -184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" -196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" -209.06372 991608.0 -210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" -212.97452 543051.0 -213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" -217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" -219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" -225.03487 908834.0 -237.05934 2476225.0 -238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" -244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" -245.04095 5069296.0 -253.02917 653474.0 -254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" -272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" -280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" -287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" -308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" - +113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" +123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.03591 2234640.0 +133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" +162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" +168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" +178.01723 957090.0 +183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" +184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" +196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" +209.06372 991608.0 +210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" +212.97452 543051.0 +213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" +217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" +219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" +244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" +272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" +280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" +287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" +308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + +COMPOUND_NAME: Rotenone SCANNUMBER: 10564 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3314,131 +3315,131 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Rotenone RETENTION_TIME: 7.674882 PRECURSOR_MZ: 395.1498 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 118 -91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" -95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" -96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" -103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.04505 12948.0 -105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" -108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" -109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" -115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" -119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" -119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" -122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" -123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" -124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" -125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" -128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" -133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" -133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" -135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" -137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" -139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" -141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" -142.07797 14608.0 -143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" -144.05733 5067.0 -145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" -147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" -147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" -148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" -149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" -149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" -150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" -151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" -151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" -152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" -152.06248 13044.0 -153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" -155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" -155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" -157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" -157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" -160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" -161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" -161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" -161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" -162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" -163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" -163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" -164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" -165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" -165.06599 31937.0 -165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" -167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" -167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" -167.08607 14650.0 -169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" -170.07298 47466.0 -171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" -171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" -173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" -174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" -175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" -175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" -176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" -177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" -178.05867 5911.0 -178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" -179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" -181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" -183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" -185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" -188.04747 5292.0 -189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" -189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" -191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" -192.07661 134602.0 -192.07805 420800.0 -193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" -193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" -195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" -198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" -199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" -201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" -203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" -205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" -211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" -213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" -213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" -219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" -220.07301 15899.0 -223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" -226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" -229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" -241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" -309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" -319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" -321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" -331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" -333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" -334.08463 6723.0 -335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" -337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" -347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" -349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" -377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" - +91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" +103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 12948.0 +105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" +109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" +119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" +119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" +122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" +124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" +125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" +128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" +133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" +135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" +137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" +141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" +142.07797 14608.0 +143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" +144.05733 5067.0 +145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" +147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" +147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" +148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" +149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" +149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" +150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" +151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" +152.06248 13044.0 +153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" +155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" +155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" +157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" +160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" +161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" +161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" +161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" +162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" +163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" +163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" +164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" +165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" +165.06599 31937.0 +165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" +167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" +167.08607 14650.0 +169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" +170.07298 47466.0 +171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" +171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" +173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" +174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" +175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" +176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +178.05867 5911.0 +178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" +179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" +181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" +183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" +185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" +188.04747 5292.0 +189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" +189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" +191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07661 134602.0 +192.07805 420800.0 +193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" +193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" +195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" +198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" +199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" +201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" +203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" +205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" +211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" +213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" +213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" +219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" +220.07301 15899.0 +223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" +226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" +229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" +241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" +309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" +319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" +321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" +331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" +333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" +334.08463 6723.0 +335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" +337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" +347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" +349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" +377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + +COMPOUND_NAME: Secbumeton_1 SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3449,29 +3450,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Secbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" -86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" -99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" -128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" -138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" -142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" -168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" - +85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Secbumeton_2 SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3482,35 +3483,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Secbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" -99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" -114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" -125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" -127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" -128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" -129.0112 167032.0 -138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" -142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" -168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" -170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" -184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" -226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" - +85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" +128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032.0 +138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +COMPOUND_NAME: Spiroxamine_1 SCANNUMBER: 3100 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3521,17 +3522,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spiroxamine_1 RETENTION_TIME: 4.508498 PRECURSOR_MZ: 298.2746 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" -126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" - +100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +COMPOUND_NAME: Acibenzolar-S-methyl SCANNUMBER: 6504 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3542,32 +3543,32 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Acibenzolar-S-methyl RETENTION_TIME: 7.209623 PRECURSOR_MZ: 210.9997 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 -90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" -91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -96.00319 401311.0 -104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" -105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" -106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" -108.00302 780675.0 -109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" -111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" -121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" -122.01855 285730.0 -134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" -135.99904 120240.0 -136.00926 5947453.0 -139.97499 2000969.0 -152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" -167.97003 464522.0 -210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" - +90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" +91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.00319 401311.0 +104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" +105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" +106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" +108.00302 780675.0 +109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" +121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +122.01855 285730.0 +134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" +135.99904 120240.0 +136.00926 5947453.0 +139.97499 2000969.0 +152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +167.97003 464522.0 +210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + +COMPOUND_NAME: Bupirimate SCANNUMBER: 3267 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3578,68 +3579,68 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Bupirimate RETENTION_TIME: 6.076324 PRECURSOR_MZ: 317.1649 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 55 -86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" -93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" -95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" -96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" -97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" -98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" -107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" -108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" -109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" -110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" -110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" -120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" -122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" -122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" -123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" -123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" -124.06344 181991.0 -136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" -137.05867 120788.0 -137.09485 160672.0 -138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" -138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" -138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" -139.07446 1057776.0 -139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" -140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" -148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" -150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" -151.07442 131788.0 -151.11079 210989.0 -151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" -152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" -164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" -165.08989 1444691.0 -165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" -166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" -167.10577 1006139.0 -179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" -180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" -180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" -182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" -191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" -192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" -193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" -194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" -208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" -209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" -210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" -224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" -237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" -262.08615 349666.0 -272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" - +86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" +93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" +97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" +108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" +110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" +123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" +124.06344 181991.0 +136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.05867 120788.0 +137.09485 160672.0 +138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" +138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" +138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07446 1057776.0 +139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" +140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07442 131788.0 +151.11079 210989.0 +151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" +152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.08989 1444691.0 +165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1006139.0 +179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" +180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" +180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" +182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" +192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" +208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" +209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" +210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" +224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" +237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" +262.08615 349666.0 +272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + +COMPOUND_NAME: Buprofezin SCANNUMBER: 5627 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3650,20 +3651,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Buprofezin RETENTION_TIME: 7.028851 PRECURSOR_MZ: 306.1638 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" -95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" -102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" -106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" -145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" -208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" - +86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" +102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" +145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" +208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + +COMPOUND_NAME: Carboxin SCANNUMBER: 2650 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3674,34 +3675,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Carboxin RETENTION_TIME: 5.514598 PRECURSOR_MZ: 236.0745 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" -89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" -92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" -94.06519 52720.0 -95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" -99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" -104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" -105.04476 45581.0 -115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" -120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" -124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" -128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" -132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" -138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" -143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" -146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" -148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" -162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" -165.02444 140508.0 -166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" - +86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" +92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 52720.0 +95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" +99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" +104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.04476 45581.0 +115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" +120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" +128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" +143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" +146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" +148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" +162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" +165.02444 140508.0 +166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + +COMPOUND_NAME: Clethodim_1 SCANNUMBER: 4128 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3712,106 +3713,106 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clethodim_1 RETENTION_TIME: 6.687163 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 93 -89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" -91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.04956 6055.0 -93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.06519 21009.0 -95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" -95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" -98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" -103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.04505 6981.0 -105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" -107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" -108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" -109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" -110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" -110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" -111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" -111.06791 6651.0 -114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" -114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" -115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -119.06059 9053.0 -119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" -120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" -122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" -123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" -124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" -124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" -127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" -128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" -134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" -136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" -136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" -137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" -138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" -138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" -144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" -146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" -147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" -147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" -149.04733 5916.0 -149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" -150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" -150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" -150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" -152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" -158.04488 6800.0 -160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" -160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" -161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" -161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" -162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" -163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" -164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" -164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" -166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" -166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" -167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" -173.50754 5344.0 -178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" -178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" -180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" -180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" -190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" -192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" -206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" -212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" -240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" - +89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04956 6055.0 +93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 21009.0 +95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 6981.0 +105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" +111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06791 6651.0 +114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" +114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 9053.0 +119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" +124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" +124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" +136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.04733 5916.0 +149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" +150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" +152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +158.04488 6800.0 +160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +173.50754 5344.0 +178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" +178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" +180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +COMPOUND_NAME: Clethodim_2 SCANNUMBER: 7016 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3822,81 +3823,81 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clethodim_2 RETENTION_TIME: 7.277172 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 -89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" -91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" -95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" -95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" -98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" -103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" -107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" -108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" -109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" -110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" -111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" -111.06822 33474.0 -114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" -117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" -122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" -124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" -127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" -133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" -134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" -136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" -137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" -138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" -138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" -146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" -146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" -147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" -147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" -147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" -149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" -150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" -152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" -161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" -161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" -163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" -164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" -164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" -166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" -166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" -167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" -177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" -178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" -179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" -180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" -190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" -192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" -206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" -208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" -212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" -240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" - +89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06822 33474.0 +114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" +163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" +178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" +180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" +212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +COMPOUND_NAME: Clothianidin SCANNUMBER: 1358 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3907,25 +3908,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" -131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" -146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" -168.04659 701063.0 -169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" -172.98125 33776.0 -174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" -203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" -204.02304 121736.0 -206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" -220.01871 34828.0 -250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" - +113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" +131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" +168.04659 701063.0 +169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" +172.98125 33776.0 +174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" +203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" +204.02304 121736.0 +206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" +220.01871 34828.0 +250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + +COMPOUND_NAME: Cyazofamid SCANNUMBER: 4651 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3936,27 +3937,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" -216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" -217.0407 634975.0 -218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" -225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" -226.12143 91884.0 -233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" -251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" -251.10664 310661.0 -261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" -279.10236 522333.0 -325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" -325.14325 121241.0 -325.23611 85648.0 - +108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.0407 634975.0 +218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" +225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" +226.12143 91884.0 +233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" +251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" +251.10664 310661.0 +261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" +279.10236 522333.0 +325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" +325.14325 121241.0 +325.23611 85648.0 + +COMPOUND_NAME: Ethiprole SCANNUMBER: 2873 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3967,24 +3968,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" -271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" -288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" -288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" -315.97946 548987.0 -323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" -350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" - +212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" +271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" +288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" +288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" +315.97946 548987.0 +323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" +350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + +COMPOUND_NAME: Ethofumesate SCANNUMBER: 3176 IONMODE: positive SPECTRUMTYPE: Centroid @@ -3995,23 +3996,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" -161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" -162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" -163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" -179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" -241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" -259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" -277.07498 105295.0 -287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" - +121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" +161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" +277.07498 105295.0 +287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + +COMPOUND_NAME: Fenamidone SCANNUMBER: 4022 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4022,36 +4023,36 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 -92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" -118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" -120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" -124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" -133.06364 333596.0 -133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" -134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" -150.02492 4123380.0 -158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" -161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" -165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" -170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" -194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" -206.08372 504328.0 -207.06779 429040.0 -211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" -219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" -221.0947 1138537.0 -236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" -237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" - +92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" +118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" +120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" +124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +133.06364 333596.0 +133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" +134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" +150.02492 4123380.0 +158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" +161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" +165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" +170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" +219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" +221.0947 1138537.0 +236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" +237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + +COMPOUND_NAME: Fipronil SCANNUMBER: 3428 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4062,57 +4063,57 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" -113.00444 3712.0 -113.98832 5133.0 -139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" -212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" -227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" -229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" -238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" -239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" -240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" -246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" -249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" -252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" -253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" -254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" -256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" -257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" -258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" -262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" -263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" -264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" -265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" -266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" -270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" -270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" -277.9621 52537.0 -280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" -281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" -284.00772 9139.0 -285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" -287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" -289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" -305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" -314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" -315.97946 17897.0 -319.98468 18911.0 -332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" -341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" -350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" -367.95102 6446.0 - +85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" +212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" +227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" +229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" +238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" +239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" +240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" +246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" +249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" +252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" +253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" +254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" +256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" +257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" +258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" +262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" +264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" +265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" +266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" +270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" +270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" +277.9621 52537.0 +280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" +281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" +284.00772 9139.0 +285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" +287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" +289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" +305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" +314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" +341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" +350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +367.95102 6446.0 + +COMPOUND_NAME: Flufenacet SCANNUMBER: 3663 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4123,18 +4124,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" -152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" -152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" -194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" -364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" - +124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" +194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + +COMPOUND_NAME: Hexythiazox SCANNUMBER: 7986 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4145,31 +4146,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" -140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" -143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" -151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" -153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" -159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" -168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" -176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" -194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" -210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" -228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" - +115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" +159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" +168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" +176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" +194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" +210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" +228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + +COMPOUND_NAME: Mefenacet SCANNUMBER: 6090 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4180,23 +4181,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" -118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" -148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" -152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" - +91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" +148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + +COMPOUND_NAME: Mesotrione SCANNUMBER: 1880 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4207,34 +4208,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" -94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" -95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" -104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" -107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" -108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" -111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" -119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" -122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" -136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" -154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" -166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" -170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" -182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" -214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" -216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" -227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" -260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" -275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" -293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" -294.05606 18376.0 - +92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" +104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" +107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" +108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" +111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" +119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" +122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" +136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" +166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" +170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" +182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" +214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" +216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" +227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" +260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" +275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" +293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" +294.05606 18376.0 + +COMPOUND_NAME: Methoprotryne SCANNUMBER: 2365 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4245,28 +4246,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" -103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" -108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" -116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" -150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" -152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" -156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" -156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" -158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" -170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" -198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" -212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" -230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" -240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" - +91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" +116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" +150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" +156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" +158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" +198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" +212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" +230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" +240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + +COMPOUND_NAME: Metribuzin SCANNUMBER: 1932 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4277,75 +4278,75 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 -85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" -87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" -88.00926 84542.0 -89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" -95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" -96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" -97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" -98.05901 20223.0 -99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" -104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" -108.06841 101836.0 -109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" -110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" -110.08431 26239.0 -114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" -114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" -115.0202 36933.0 -116.01549 91102.0 -117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" -123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" -123.07951 19671.0 -124.06344 40346.0 -124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" -125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" -125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" -126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" -129.03598 19818.0 -130.03105 252134.0 -131.0276 22354.0 -131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" -139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" -139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" -140.04034 101100.0 -141.03566 33429.0 -141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" -143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" -144.03552 36694.0 -145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" -147.91982 56049.0 -147.93188 52360.0 -147.93575 42677.0 -147.94106 55028.0 -153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" -154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" -155.05132 25496.0 -155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" -156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" -157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" -157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" -168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" -170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" -171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" -171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" -171.08282 34546.0 -172.07808 172693.0 -173.50877 74710.0 -182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" -183.04619 29308.0 -184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" -186.08231 47791.0 -187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" -215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" - +85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" +87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" +88.00926 84542.0 +89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" +95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" +98.05901 20223.0 +99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" +104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" +108.06841 101836.0 +109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.08431 26239.0 +114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" +123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" +125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" +126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" +139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" +139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" +143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" +144.03552 36694.0 +145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" +154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +155.05132 25496.0 +155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" +156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" +157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" +157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" +168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" +170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" +171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.04619 29308.0 +184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" +186.08231 47791.0 +187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" +215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + +COMPOUND_NAME: Prometryne SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4356,28 +4357,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" -96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" -102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" -110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" -116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" -138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" -144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" -158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" -158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" -173.50693 425480.0 -186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" -200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" - +85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480.0 +186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + +COMPOUND_NAME: Pyridaben SCANNUMBER: 8415 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4388,16 +4389,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" -365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" - +147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + +COMPOUND_NAME: Simetryn SCANNUMBER: 1608 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4408,25 +4409,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" -96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" -113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" -116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" -138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" -144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" -158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" -166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" -186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" -214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" - +91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" +138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" +186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + +COMPOUND_NAME: Sulfentrazone SCANNUMBER: 2110 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4437,61 +4438,61 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" -111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" -127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" -136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" -139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" -146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" -146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" -149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" -155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" -157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" -163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" -172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" -173.50693 15383.0 -173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" -173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" -175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" -178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" -180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" -182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" -186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" -190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" -198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" -200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" -212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" -213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" -218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" -221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" -222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" -223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" -226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" -232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" -245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" -246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" -256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" -258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" -271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" -272.02798 110904.0 -273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" -274.04276 16257.0 -279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" -286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" -287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" -289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" -306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" -308.00412 68794.0 -336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" - +92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" +146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" +149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" +155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" +157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" +172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.50693 15383.0 +173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" +175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" +178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" +180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" +186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" +190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" +198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" +212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" +213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" +221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" +223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" +226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" +232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" +246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" +256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" +271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02798 110904.0 +273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.04276 16257.0 +279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" +289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" +306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +308.00412 68794.0 +336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + +COMPOUND_NAME: Terbutryn SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4502,28 +4503,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" -91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" -96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" -102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" -110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" -113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" -116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" -144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" -158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" -158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" -173.50693 425480.0 -186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" -200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" - +85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480.0 +186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + +COMPOUND_NAME: Thiabendazole SCANNUMBER: 1232 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4534,20 +4535,20 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" -143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" -158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" -170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" -175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" -202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" - +92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" +170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" +175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" +202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + +COMPOUND_NAME: Thiacloprid SCANNUMBER: 1685 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4558,19 +4559,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" -91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" -98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -108.0446 146293.0 -126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" -144.02113 633179.0 - +90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" +98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.0446 146293.0 +126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +144.02113 633179.0 + +COMPOUND_NAME: Thiamethoxam SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4581,23 +4582,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" -174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" -180.04681 65222.0 -181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" -210.05699 499700.0 -211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" -245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" -246.0343 359117.0 -248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" -292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" - +131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" +180.04681 65222.0 +181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" +210.05699 499700.0 +211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" +245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" +246.0343 359117.0 +248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" +292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + +COMPOUND_NAME: Tricyclazole SCANNUMBER: 2638 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4608,23 +4609,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" -109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" -119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" -127.02138 192273.0 -129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" -130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" -136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" -137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" -163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" -190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" - +92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +127.02138 192273.0 +129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" +130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" +137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" +163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" +190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + +COMPOUND_NAME: Fenarimol SCANNUMBER: 2801 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4635,73 +4636,73 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 -129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" -149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" -156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" -157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" -160.97346 447898.0 -161.97681 363570.0 -164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" -165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" -178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" -183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" -184.06332 56066.0 -185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" -189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" -192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" -199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" -200.03886 96007.0 -203.07297 92058.0 -204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" -205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" -205.08929 197254.0 -206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" -212.03918 81877.0 -216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" -217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" -219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" -220.0406 48463.0 -223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" -224.03886 340107.0 -225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" -231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" -232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" -232.09967 52199.0 -232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" -233.08405 997290.0 -235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" -240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" -241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" -241.06586 115853.0 -242.08463 143951.0 -243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" -250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" -251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" -251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" -251.05006 585923.0 -252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" -259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" -259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" -266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" -267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" -267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" -268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" -276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" -277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" -278.06161 515869.0 -279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" - +129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" +178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" +183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +184.06332 56066.0 +185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" +189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" +192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" +199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +205.08929 197254.0 +206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" +212.03918 81877.0 +216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" +219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.0406 48463.0 +223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +224.03886 340107.0 +225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" +231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" +232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +232.09967 52199.0 +232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" +233.08405 997290.0 +235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" +240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" +241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" +251.05006 585923.0 +252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" +259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" +259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" +266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" +267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" +267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" +268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" +276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" +277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06161 515869.0 +279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + +COMPOUND_NAME: Fenbuconazole SCANNUMBER: 3202 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4712,22 +4713,22 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" -125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" -155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" -163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" - +89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" +163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + +COMPOUND_NAME: Fluquinconazole SCANNUMBER: 3422 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4738,35 +4739,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" -123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" -126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" -158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" -163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" -181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" -195.05714 105799.0 -243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" -244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" -251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" -272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" -278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" -279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" -287.02576 171499.0 -306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" -313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" -314.03632 96754.0 -324.99539 291864.0 -331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" -339.01056 449848.0 -349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" -349.98984 271485.0 - +108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" +123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" +163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" +181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" +195.05714 105799.0 +243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" +244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" +272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" +279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" +287.02576 171499.0 +306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" +339.01056 449848.0 +349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" +349.98984 271485.0 + +COMPOUND_NAME: Flutriafol SCANNUMBER: 1408 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4777,24 +4778,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" -113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -123.02199 197823.0 -123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" -123.03517 2231147.0 -137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" -165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" -195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" -214.05884 311976.0 -215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" - +109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" +113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02199 197823.0 +123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2231147.0 +137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" +165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" +195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" +214.05884 311976.0 +215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + +COMPOUND_NAME: Fuberidazole SCANNUMBER: 1202 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4805,28 +4806,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" -103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" -119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" -128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" -129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" -129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" -130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" -131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" -142.05298 1703655.0 -143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" -155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" -156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" -157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" -185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" - +92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" +119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" +128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" +129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" +130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" +131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +142.05298 1703655.0 +143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" +185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + +COMPOUND_NAME: Cyproconazole_1 SCANNUMBER: 1619 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4837,17 +4838,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" - +89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +COMPOUND_NAME: Cyproconazole_2 SCANNUMBER: 1786 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4858,17 +4859,17 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" - +89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +COMPOUND_NAME: Diclobutrazol SCANNUMBER: 2657 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4879,24 +4880,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" -125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" -137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -164.03891 599051.0 -172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" -172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" -174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" -186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" -190.96622 746907.0 -199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" - +122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 599051.0 +172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" +186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" +190.96622 746907.0 +199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +COMPOUND_NAME: Difenoconazole SCANNUMBER: 4342 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4907,26 +4908,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" -141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" -152.06247 924840.0 -153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" -181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" -188.03915 3752594.0 -215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" -216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" -223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" -251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" -264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" - +129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +152.06247 924840.0 +153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" +188.03915 3752594.0 +215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" +216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" +223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" +251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" +264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + +COMPOUND_NAME: Diniconazole SCANNUMBER: 3119 IONMODE: positive SPECTRUMTYPE: Centroid @@ -4937,65 +4938,65 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 -87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" -110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" -123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" -136.00755 116731.0 -137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" -150.02344 61653.0 -153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" -154.07816 75541.0 -158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -162.0233 223821.0 -164.03891 43958.0 -165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" -169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" -172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" -172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" -172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" -175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" -176.03931 389366.0 -179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" -180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" -182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" -182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" -184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" -185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" -189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" -189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" -190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" -191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" -193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" -196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" -203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" -203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" -204.07076 337511.0 -205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" -207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" -209.9998 62865.0 -216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" -217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" -224.01547 69804.0 -230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" -234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" -240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" -252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" -264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" -270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" -278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" - +87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" +123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00755 116731.0 +137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.02344 61653.0 +153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +154.07816 75541.0 +158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" +169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" +172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" +172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" +175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.03931 389366.0 +179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" +180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" +182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" +184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" +185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" +189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" +190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" +191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" +193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" +196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" +203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07076 337511.0 +205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" +209.9998 62865.0 +216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" +217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +224.01547 69804.0 +230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" +234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" +240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" +264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" +270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" +278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + +COMPOUND_NAME: Epoxiconazole SCANNUMBER: 3124 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5006,25 +5007,25 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" -119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" -121.04307 362239.0 -121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" -123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -123.03517 2030362.0 -129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" -141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" - +91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" +119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +121.04307 362239.0 +121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2030362.0 +129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + +COMPOUND_NAME: Etaconazole SCANNUMBER: 2581 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5035,23 +5036,23 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -164.03891 610435.0 -172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" -174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" -190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" -199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" - +122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 610435.0 +172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +COMPOUND_NAME: Ethirimol SCANNUMBER: 1043 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5062,45 +5063,45 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 -93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" -95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" -95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" -96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" -97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" -98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" -105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" -109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" -110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" -110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" -110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" -111.07922 353713.0 -112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" -114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" -120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" -122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" -122.08405 230087.0 -122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" -123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" -124.06344 347297.0 -138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" -139.07446 2046408.0 -140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" -150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" -152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" -165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" -166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" -167.10577 1091732.0 -182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" -193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" -210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" - +93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" +95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" +95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" +105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" +109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" +110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" +110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +111.07922 353713.0 +112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" +114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" +122.08405 230087.0 +122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.06344 347297.0 +138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.07446 2046408.0 +140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1091732.0 +182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + +COMPOUND_NAME: Hexaconazole SCANNUMBER: 2543 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5111,29 +5112,29 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -136.00755 162737.0 -139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" -146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" -149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02344 1003022.0 -153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" -158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" -172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" -174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" -184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" -188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" - +115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +136.00755 162737.0 +139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" +149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1003022.0 +153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" +188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + +COMPOUND_NAME: Ipconazole SCANNUMBER: 3476 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5144,31 +5145,31 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" -109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" -115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -130.078 83461.0 -139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" -142.07797 176298.0 -149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" -151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" -155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.09335 164234.0 -163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" -165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" -177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" -191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" - +89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" +115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +130.078 83461.0 +139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +142.07797 176298.0 +149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09335 164234.0 +163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + +COMPOUND_NAME: Metconazole SCANNUMBER: 3161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5179,26 +5180,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" -107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" -125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" -141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07797 413140.0 -151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" -156.09335 90865.0 -163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" -165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" -177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" -191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" - +95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" +107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 413140.0 +151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +156.09335 90865.0 +163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + +COMPOUND_NAME: Nuarimol SCANNUMBER: 1883 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5209,72 +5210,72 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" -128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" -138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" -146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" -148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" -149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" -155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" -157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" -164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" -175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" -176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" -177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" -183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" -184.06332 19768.0 -184.06868 59202.0 -196.06854 97299.0 -197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" -203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" -204.06998 19803.0 -204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" -205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" -207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" -208.0686 634275.0 -209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" -217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" -219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" -222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" -223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" -223.0799 43854.0 -224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" -225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" -225.09467 22048.0 -231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" -232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" -234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" -235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" -235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" -235.07939 264307.0 -236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" -242.08463 14147.0 -243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" -250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" -251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" -251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" -252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" -260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" -261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" -262.0907 121243.0 -263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" -269.04013 16405.0 -270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" - +113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" +128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" +157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" +177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" +203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06998 19803.0 +204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" +208.0686 634275.0 +209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" +217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" +222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +223.0799 43854.0 +224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" +225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" +225.09467 22048.0 +231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" +232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" +235.07939 264307.0 +236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" +242.08463 14147.0 +243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" +250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" +251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" +251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" +252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" +261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0907 121243.0 +263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" +269.04013 16405.0 +270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + +COMPOUND_NAME: Paclobutrazol SCANNUMBER: 1764 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5285,35 +5286,35 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" -89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01882 85997.0 -127.01254 4019573.0 -129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.078 602958.0 -137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" -139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" -140.99162 137268.0 -141.00285 65567.0 -141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" -151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" -165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" -173.50876 86407.0 - +87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 602958.0 +137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" +139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" +173.50876 86407.0 + +COMPOUND_NAME: Penconazole SCANNUMBER: 2459 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5324,18 +5325,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" - +102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + +COMPOUND_NAME: Propiconazole SCANNUMBER: 3131 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5346,18 +5347,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" -190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" - +122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + +COMPOUND_NAME: Tebuconazole SCANNUMBER: 2993 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5368,28 +5369,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" -115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.078 394675.0 -133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" -143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" -144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" -151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" -165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" -179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" - +89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 394675.0 +133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + +COMPOUND_NAME: Tetraconazole SCANNUMBER: 1845 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5400,19 +5401,19 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" -158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" -184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" - +115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" +158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" +184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + +COMPOUND_NAME: Triflumizole SCANNUMBER: 2640 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5423,15 +5424,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" -346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" - +278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + +COMPOUND_NAME: Triticonazole SCANNUMBER: 2549 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5442,72 +5443,72 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" -105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" -113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" -115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" -123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" -124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" -125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" -127.01254 310325.0 -128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" -130.078 46406.0 -138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" -141.0033 76537.0 -141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" -141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07797 64263.0 -145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.97079 108504.0 -151.01263 78052.0 -151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" -152.0202 168874.0 -152.06247 59642.0 -153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07816 168480.0 -155.00728 52088.0 -155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" -155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" -156.09389 497246.0 -160.97346 52002.0 -161.97681 59631.0 -162.0233 93274.0 -162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" -163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" -165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" -165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07343 191274.0 -167.0768 126513.0 -167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" -174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" -175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" -176.03931 76155.0 -177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" -178.96568 128779.0 -181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" -185.07611 76498.0 -188.98663 142622.0 -189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" -189.05568 66741.0 -190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" -191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" -196.12456 74697.0 - +89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" +124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" +125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01254 310325.0 +128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +130.078 46406.0 +138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" +141.0033 76537.0 +141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 64263.0 +145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" +165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" +165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" +174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" +175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03931 76155.0 +177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.96568 128779.0 +181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" +189.05568 66741.0 +190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" +191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" +196.12456 74697.0 + +COMPOUND_NAME: Spinetoram L SCANNUMBER: 3229 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5518,34 +5519,34 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" -87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" -95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" -97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" -98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" -99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" -99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" -101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" -111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" -115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" -124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" -125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" -127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" -142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" -157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" -160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" -169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" -173.50752 93996.0 -183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" -211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" -213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" - +85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" +97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" +111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" +127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" +173.50752 93996.0 +183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" +211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" +213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + +COMPOUND_NAME: Emamectin benzoate SCANNUMBER: 3373 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5556,24 +5557,24 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" -98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" -108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" -109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" -114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" -119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" -126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" -140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" -158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" -173.50876 230972.0 - +95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" +98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" +114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" +119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" +126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" +140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" +158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" +173.50876 230972.0 + +COMPOUND_NAME: Fenpropimorph SCANNUMBER: 1283 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5584,27 +5585,27 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" -98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" -102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" -105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" -117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" -130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" -132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" -304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" - +91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" +105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" +117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" +130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" +132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" +304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + +COMPOUND_NAME: Spirodiclofen SCANNUMBER: 4501 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5615,16 +5616,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -313.03357 548684.0 -313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" -411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" - +313.03357 548684.0 +313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" +411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + +COMPOUND_NAME: Spinosad SCANNUMBER: 2899 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5635,37 +5636,37 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" -95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" -97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" -98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" -99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" -99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" -101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" -113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" -115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" -124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" -125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" -129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" -142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" -145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" -155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" -160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" -169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -173.50937 310025.0 -183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" -197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" -199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" -201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" -225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" - +85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" +97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" +98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" +101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" +113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" +115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" +125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" +129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" +142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" +155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.50937 310025.0 +183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" +197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" +199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" +201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" +225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + +COMPOUND_NAME: Spirotetramat SCANNUMBER: 1978 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5676,38 +5677,38 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" -131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" -143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" -145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" -147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" -155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" -157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" -169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" -173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" -182.10933 614118.0 -183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" -192.09375 469162.0 -197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" -207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" -216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" -225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" -244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" -253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" -270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" -302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" - +117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" +143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" +147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" +169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" +182.10933 614118.0 +183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" +192.09375 469162.0 +197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" +207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" +216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" +270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" +302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + +COMPOUND_NAME: Spinetoram J SCANNUMBER: 2785 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5718,32 +5719,32 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 -87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" -95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" -97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" -98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" -99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" -99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" -111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" -115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" -124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" -125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" -127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" -142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" -157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" -157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" -160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" -171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" -199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" -203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" -217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" - +87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" +97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" +127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" +160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" +199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" +203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" +217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + +COMPOUND_NAME: Hydramethylnon SCANNUMBER: 1646 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5754,61 +5755,61 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" -97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" -102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" -109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" -111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" -112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" -112.1001 1334338.0 -113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" -126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" -127.11132 687935.0 -128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" -151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" -153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" -159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" -163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" -169.04726 264978.0 -171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" -178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" -183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" -196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" -198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" -209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" -213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" -214.04874 274804.0 -218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" -223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" -225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" -238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" -239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" -247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" -253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" -255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" -267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" -270.13541 250539.0 -281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" -295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" -298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" -298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" -299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" -307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" -323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" -328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" -334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" -348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" -353.0658 262110.0 -366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" -368.08932 5815862.0 -495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" - +86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" +97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" +102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" +109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" +111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" +112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" +112.1001 1334338.0 +113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" +126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" +127.11132 687935.0 +128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" +151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" +153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" +159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" +163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" +169.04726 264978.0 +171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" +178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" +183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" +196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" +198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" +209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" +213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" +214.04874 274804.0 +218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" +223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" +225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" +238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" +239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" +247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" +253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" +255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" +267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" +270.13541 250539.0 +281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" +295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" +298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" +298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" +299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" +307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" +323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" +328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" +334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" +348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" +353.0658 262110.0 +366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" +368.08932 5815862.0 +495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + +COMPOUND_NAME: Aminocarb_1 SCANNUMBER: 742 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5819,18 +5820,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" -122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" -152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" - +120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +COMPOUND_NAME: Aminocarb_2 SCANNUMBER: 1198 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5841,18 +5842,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" -122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" -152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" - +120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +COMPOUND_NAME: Propamocarb_1 SCANNUMBER: 687 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5863,15 +5864,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" -102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" - +86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +COMPOUND_NAME: Propamocarb_2 SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5882,15 +5883,15 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" -102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" - +86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +COMPOUND_NAME: Formetanate_1 SCANNUMBER: 711 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5901,26 +5902,26 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" -107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" -111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" -120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" -121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" -122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" -122.75254 1678.0 -150.98424 1930.0 -165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" -173.50876 2616.0 -200.05632 2056.0 -208.52768 2170.0 - +93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +COMPOUND_NAME: Formetanate_2 SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5931,28 +5932,28 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" -107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" -111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" -120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" -121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" -122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" -124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" -135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -164.95049 3848.0 -165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" - +91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" +135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +164.95049 3848.0 +165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + +COMPOUND_NAME: Mexacarbate SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5963,18 +5964,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" -136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" -150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" -151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" -166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" - +134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" +136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + +COMPOUND_NAME: Monceren SCANNUMBER: 3999 IONMODE: positive SPECTRUMTYPE: Centroid @@ -5985,18 +5986,18 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" -94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" -106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" -125.01307 512150.0 -125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" - +89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" +125.01307 512150.0 +125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +COMPOUND_NAME: Desmedipham SCANNUMBER: 2271 IONMODE: positive SPECTRUMTYPE: Centroid @@ -6007,16 +6008,16 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" -154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" -182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" - +136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" +182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + +COMPOUND_NAME: Phenmedipham SCANNUMBER: 2458 IONMODE: positive SPECTRUMTYPE: Centroid @@ -6027,12 +6028,11 @@ INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC -COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" -168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" - +136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" + diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/metadata.csv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/metadata.csv Mon Jun 30 12:57:48 2025 +0000 @@ -0,0 +1,171 @@ +adduct,authors,compound_name,formula,inchikey,instrument,instrument_type,ionization,ionmode,license,num_peaks,peak_comments,precursor_mz,retention_time,scannumber,smiles,spectrumtype +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acephate,C4H10NO3PS,YASYVMFAVPKPKE-SECBINFHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,,184.0194,1.232997,1161,COP(=O)(N=C(O)C)SC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbaryl,C12H11NO2,CVXBEEMKQHEXEN-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,1,"{145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'}",202.0863,5.259445,2257,CN=C(Oc1cccc2c1cccc2)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dicrotophos,C8H16NO5P,VEENJGZXVHKXNB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'}",238.0844,2.025499,1516,COP(=O)(OC(=CC(=O)N(C)C)C)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethoate,C5H12NO3PS2,MCWXGJITAZMZEV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'}",230.0072,2.866696,1865,CN=C(CSP(=S)(OC)OC)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimethomorph,C21H22NO4Cl,QNBTYORWCCMPQP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'}",388.1316,7.060486,3852,COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methamidophos,C2H8NO2PS,NNKVPIKMPCQWCG-ZCFIWIBFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'}",142.0089,1.153307,1009,COP(=O)(SC)N,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mevinphos,C7H13O6P,GEPDYQSQVLXLEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'}",225.0525,2.876307,1924,COC(=O)C=C(OP(=O)(OC)OC)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Omethoate,C5H12NO4PS,PZXOQEXFMJCDPG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'}",214.0303,1.33423,1246,CN=C(CSP(=O)(OC)OC)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Temephos,C16H20O6P2S3,WWJZWCUNLNYYAU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,44,"{124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'}",466.9978,7.736881,5447,COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Trichlorfon,C4H8O4Cl3P,NFACJZMKEDPNKN-VKHMYHEASA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'}",256.9308,2.242985,1625,COP(=O)(C(C(Cl)(Cl)Cl)O)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Vamidothion,C8H18NO4PS2,LESVOLZBIFDZGS-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'}",288.0491,2.914602,2002,CN=C(C(SCCSP(=O)(OC)OC)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aldicarb sulfone,C7H14N2O4S,YRRKLBAKDXSTNC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",223.075,1.483623,1209,CN=C(ON=CC(S(=O)(=O)C)(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Benfuracarb,C20H30N2O5S,FYZBOYWSHKHDMT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",411.1956,7.163228,4766,CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Butoxycarboxim,C7H14N2O4S,CTJBHIROCMPUKL-HOITVRGQSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'}",223.075,1.483623,1209,CN=C(ON=C(C(S(=O)(=O)C)C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Furathiocarb,C18H26N2O5S,HAWJXYBZNNRMNO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,49,"{87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'}",383.1642,7.19165,4928,CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methabenzthiazuron,C10H11N3OS,RRVIAQKBTUQODI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'}",222.0702,6.711947,3333,CN=C(N(c1nc2c(s1)cccc2)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebuthiuron,C9H16N4OS,HBPDKDSFLXWOAE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'}",229.1121,4.241355,1984,CN=C(N(c1nnc(s1)C(C)(C)C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thidiazuron,C9H8N4OS,HFCYZXMHUIHAQI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'}",221.0497,4.909884,2185,OC(=Nc1ccccc1)Nc1cnns1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethiofencarb,C11H15NO2S,HEZNVIYQEUHLNI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'}",226.09,5.074083,2307,CCSCc1ccccc1OC(=NC)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methiocarb,C11H15NO2S,YFBPRJGDJKVWAH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'}",226.0899,6.352629,2724,CN=C(Oc1cc(C)c(c(c1)C)SC)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbofuran,C12H15NO3,DUEPRVBVGDRKAG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'}",222.1128,4.14677,1753,CN=C(Oc1cccc2c1OC(C2)(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chloroxuron,C15H15N2O2Cl,IVUXTESCPZUGJC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,34,"{94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'}",291.09,6.824893,4866,Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chlortoluron,C10H13N2OCl,JXCGFZXSOMJFOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'}",213.0795,5.193264,2586,OC(=Nc1ccc(c(c1)Cl)C)N(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cycluron,C11H22N2O,DQZCVNGCTZLGAQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'}",199.1809,5.00998,2273,CN(C(=NC1CCCCCCC1)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diethofencarb,C14H21NO4,LNJNFVJKDJYTEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'}",268.1547,6.124817,3582,CCOc1cc(ccc1OCC)N=C(OC(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diflubenzuron,C14H9N2O2ClF2,QQQYTWIFVNKMRW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'}",311.0396,6.959446,5619,O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diuron,C9H10N2OCl2,XMTQQYYKAHVGBJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",233.0248,5.711479,3192,OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dioxacarb,C11H13NO4,SDKQRNRRDYRQKY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'}",224.092,2.808769,1320,CN=C(Oc1ccccc1C1OCCO1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Bendiocarb,C11H13NO4,XEGGRYVFLWGFHI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'}",224.092,4.036841,1667,CN=C(Oc1cccc2c1OC(O2)(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenobucarb,C12H17NO2,DIRFUJHNVNOBMY-VIFPVBQESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'}",208.1339,5.279047,2735,CCC(c1ccccc1OC(=NC)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flufenoxuron,C21H11N2O3ClF6,RYLHNOVXKPXDIP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'}",489.044,7.258582,7794,OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluometuron,C10H11N2OF3,RZILCCPWPBTYDO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'}",233.0903,4.295248,1879,OC(=Nc1cccc(c1)C(F)(F)F)N(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Forchlorfenuron,C12H10N3OCl,GPXLRLUVLMHHIK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'}",248.0593,6.068144,3521,OC(=Nc1ccccc1)Nc1ccnc(c1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",3-Hydroxycarbofuran,C12H15NO4,RHSUJRQZTQNSLL-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'}",238.1075,2.534817,1109,CN=C(Oc1cccc2c1OC(C2O)(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Indoxacarb,C22H17N3O7ClF3,VBCVPMMZEGZULK-NRFANRHFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,38,"{104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'}",528.0795,7.23968,7519,COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Iprovalicarb,C18H28N2O3,NWUWYYSKZYIQAE-WMCAAGNKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'}",321.218,6.291288,3798,CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Isoproturon,C12H18N2O,PUIYMUZLKQOUOZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,27,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'}",207.1494,4.953308,2221,O=C(N(C)C)Nc1ccc(cc1)C(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Linuron,C9H10N2O2Cl2,XKJMBINCVNINCA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'}",249.0202,6.428301,3991,CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metobromuron,C9H11N2O2Br,WLFDQEVORAMCIM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'}",259.0081,5.555997,2948,CON(C(=O)Nc1ccc(cc1)Br)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monolinuron,C9H11N2O2Cl,LKJPSUCKSLORMF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'}",215.0587,5.086284,2345,CON(C(=O)Nc1ccc(cc1)Cl)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenoxycarb,C17H19NO4,HJUFTIJOISQSKQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'}",302.1392,7.007411,6056,CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenuron,C9H12N2O,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'}",165.1026,2.603287,1173,CN(C(=Nc1ccccc1)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Isoprocarb,C11H15NO2,QBSJMKIUCUGGNG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'}",194.1181,4.552796,2001,CN=C(Oc1ccccc1C(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyraclostrobin,C19H18N3O4Cl,HZRSNVGNWUDEFX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'}",388.107,7.421628,8910,COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Siduron_1,C14H20N2O,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",233.1652,5.922128,3358,CC1CCCCC1NC(=Nc1ccccc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Siduron_2,C14H20N2O,JXVIIQLNUPXOII-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'}",233.1654,6.048454,3451,CC1CCCCC1NC(=Nc1ccccc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiobencarb,C12H16NOClS,QHTQREMOGMZHJV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",258.0717,7.094566,6489,CCN(C(=O)SCc1ccc(cc1)Cl)CC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triflumuron,C15H10N2O3ClF3,XAIPTRIXGHTTNT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'}",359.0412,6.978649,5946,O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propham,C10H13NO2,VXPLXMJHHKHSOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'}",180.1022,6.134321,3629,CC(OC(=Nc1ccccc1)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propoxur,C11H15NO3,ISRUGXGCCGIOQO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'}",210.1129,3.894733,1562,CN=C(Oc1ccccc1OC(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Neburon,C12H16N2OCl2,CCGPUGMWYLICGL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'}",275.0721,6.834164,4942,CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pirimicarb,C11H18N4O2,YFGYUFNIOHWBOB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'}",239.1508,2.886323,1410,CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Promecarb,C12H17NO2,DTAPQAJKAFRNJB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'}",208.1339,5.65392,3089,CN=C(Oc1cc(C)cc(c1)C(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ametryn,C9H17N5S,RQVYBGPQFYCBGX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'}",228.1282,4.38309,2984,CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Azoxystrobin,C22H17N3O5,WFDXOXNFNRHQEC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,46,"{120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'}",404.1249,6.9269,7002,COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Benalaxyl,C20H23NO3,CJPQIRJHIZUAQP-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'}",326.1756,7.079875,7850,COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Boscalid,C18H12N2OCl2,WYEMLYFITZORAB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,27,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'}",343.0408,6.811709,6328,Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carbetamide,C12H16N2O3,AMRQXHFXNZFDCH-VIFPVBQESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'}",237.1238,3.923062,2756,CCN=C(C(OC(=Nc1ccccc1)O)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carfentrazone ethyl,C15H14N3O3Cl2F3,MLKCGVHIFJBRCD-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,75,"{87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'}",412.045,6.898515,6914,CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Chlorantraniliprole,C18H14N5O2BrCl2,PSOVNZZNOMJUBI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'}",481.9785,6.589343,5260,CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clofentezine,C14H8N4Cl2,UXADOQPNKNTIHB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'}",303.0207,7.397017,9818,Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyprodinil,C14H15N3,HAORKNGNJCEJBX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,68,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'}",226.1346,6.669806,5584,Cc1nc(Nc2ccccc2)nc(c1)C1CC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyromazine_1,C6H10N6,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",167.1043,0.7250975,614,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyromazine_2,C6H10N6,LVQDKIWDGQRHTE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'}",167.1043,1.057777,946,N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dimoxystrobin,C19H22N2O3,WXUZAHCNPWONDH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,25,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'}",327.1716,7.042906,7508,CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenazaquin,C20H22N2O,DMYHGDXADUDKCQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'}",307.1813,7.977267,11226,CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenhexamid,C14H17NO2Cl2,VDLGAVXLJYLFDH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'}",302.0717,6.679342,5614,OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenpyroximate,C24H27N3O4,YYJNOYZRYGDPNH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,90,"{91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'}",422.2081,7.825895,10879,Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flonicamid,C9H6N3OF3,RLQJEEJISHYWON-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'}",230.054,1.603478,1609,N#CCN=C(c1cnccc1C(F)(F)F)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluoxastrobin,C21H16N4O5ClF,UFEODZBUAFNAEU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,85,"{90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'}",459.0882,7.061409,7721,CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flutolanil,C17H16NO2F3,PTCGDEVVHUXTMP-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'}",324.1214,6.193638,3979,CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Furalaxyl,C17H19NO4,CIEXPHRYOLIQQD-ZDUSSCGKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,1,"{95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'}",302.1392,6.193638,3970,COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Imazalil,C14H14N2OCl2,PZBPKYOVPCNPJY-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'}",297.0566,3.913752,2732,C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Imidacloprid,C9H10N5O2Cl,YWTYJOPNNQFBPC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,36,"{99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'}",256.0602,3.079668,2109,O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mandipropamid,C23H22NO4Cl,KWLVWJPJKJMCSH-JOCHJYFZSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'}",412.1314,6.964275,7168,C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mepanipyrim,C14H13N3,CIFWZNRJIBNXRE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,102,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'}",224.1185,6.936112,7089,CC#Cc1nc(Nc2ccccc2)nc(c1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Dinotefuran,C7H14N4O3,YKBZOVFACRVRJN-ZCFIWIBFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'}",203.1141,1.502809,1471,CN=C(NN(=O)=O)NCC1COCC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metaflumizone,C24H16N4O2F6,MIFOMMKAVSCNKQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,33,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'}",507.1251,7.19479,8648,N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metalaxyl,C15H21NO4,ZQEIXNIJLIKNTD-LBPRGKRZSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,24,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'}",280.1547,5.550616,3592,COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Myclobutanil,C15H17N4Cl,HZJKXKUJVSEEFU-HNNXBMFYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'}",289.1221,6.259462,4181,CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Oxadixyl,C14H18N2O4,UWVQIROCRJWDKL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'}",279.1344,4.402048,3029,COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prochloraz,C15H16N3O2Cl3,TVLSRXXIMLFWEO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'}",376.0388,7.089308,7968,CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometon_1,C10H19N5O,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometon_2,C10H19N5O,ISEUFVQQFVOBCY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pymetrozine,C10H11N5O,QHMTXANCGGJZRX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'}",218.1044,1.373368,1328,CC1=NN=C(N(C1)N=Cc1cccnc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyracarbolid,C13H15NO2,YPCALTGLHFLNGA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'}",218.1182,4.72542,3243,OC(=Nc1ccccc1)C1=C(C)OCCC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyrimethanil,C12H13N3,ZLIBICFPKPWGIZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,43,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'}",200.1186,5.598423,3684,Cc1cc(C)nc(n1)Nc1ccccc1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyriproxyfen,C20H19NO3,NHDHVHZZCFYRSB-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'}",322.1441,7.483148,10159,CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mepronil,C17H19NO2,BCTQJXQXJVLSIG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,8,"{91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'}",270.1492,6.63015,5448,CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spiroxamine_2,C18H35NO2,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",298.2747,4.628222,3190,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebufenpyrad,C18H24N3OCl,ZZYSLNWGKKDOML-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,17,"{90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'}",334.1692,7.223254,8797,CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbumeton_1,C10H19N5O,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbumeton_2,C10H19N5O,BCQMBFHBDZVHKU-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,CCN=c1nc([nH]c(n1)OC)NC(C)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triadimefon,C14H16N3O2Cl,WURBVZBTWMNKQT-ZDUSSCGKSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,34,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'}",294.101,6.495691,4753,O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Trifloxystrobin,C20H19N2O4F3,ONCZDRURRATYFI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,20,"{89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'}",409.1378,7.117416,8085,CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Zoxamide,C14H16Cl3NO2,SOUGWDPPRBKJEX-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'}",336.0327,7.042906,7511,CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Quinoxyfen,C15H8NOCl2F,WRPIRSINYZBGPK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,28,"{113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'}",308.0046,7.693292,10658,Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Rotenone,C23H22O6,JUVIOZPCNVVQFO-NDXORKPFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,118,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'}",395.1498,7.674882,10564,COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Secbumeton_1,C10H19N5O,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'}",226.1667,3.185351,2214,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Secbumeton_2,C10H19N5O,ZJMZZNVGNSWOOM-ZETCQYMHSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'}",226.1663,3.288845,2376,CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spiroxamine_1,C18H35NO2,PUYXTUJWRLOUCW-PQUAAJSLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'}",298.2746,4.508498,3100,CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Acibenzolar-S-methyl,C8H6N2OS2,UELITFHSCLAHKR-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,19,"{90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'}",210.9997,7.209623,6504,CSC(=O)c1cccc2c1snn2,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Bupirimate,C13H24N4O3S,DSKJPMWIHSOYEA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,55,"{86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'}",317.1649,6.076324,3267,CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Buprofezin,C16H23N3OS,PRLVTUNWOQKEAI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'}",306.1638,7.028851,5627,CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Carboxin,C12H13NO2S,GYSSRZJIHXQEHQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'}",236.0745,5.514598,2650,OC(=Nc1ccccc1)C1=C(C)OCCS1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clethodim_1,C17H26NO3ClS,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,93,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",360.1401,6.687163,4128,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clethodim_2,C17H26NO3ClS,SILSDTWXNBZOGF-KUZBFYBWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,68,"{89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'}",360.1401,7.277172,7016,CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Clothianidin,C6H8N5O2ClS,PGOOBECODWQEAB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'}",250.0162,2.767634,1358,CN=C(NN(=O)=O)NCc1cnc(s1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyazofamid,C13H13N4O2ClS,YXKMMRDKEKCERS-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'}",325.0526,6.824718,4651,N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethiprole,C13H9N4OCl2F3S,FNELVJVBIYMIMC-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'}",396.991,5.828761,2873,N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethofumesate,C13H18O5S,IRCMYGHHKLLGHV-GFCCVEGCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'}",287.0957,6.01901,3176,CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenamidone,C17H17N3OS,LMVPQMGRYSRMIW-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,23,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'}",312.1172,6.626915,4022,CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fipronil,C12H4N4OCl2F6S,ZOCSXAVNDGMNBV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,44,"{85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'}",436.9474,6.367518,3428,N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flufenacet,C14H13N3O2F4S,IANUJLZYFUDJIH-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'}",364.0744,6.476889,3663,Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hexythiazox,C17H21N2O2ClS,XGWIJUOSCAQSSV-XHDPSFHLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'}",353.1096,7.46046,7986,CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mefenacet,C16H14N2O2S,XIGAUIHYSDTJHW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'}",299.0857,7.143147,6090,O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mesotrione,C14H13NO7S,KPUREKXXPHOJQT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'}",340.0492,4.438974,1880,O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Methoprotryne,C11H21N5OS,DDUIUBPJPOKOMV-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'}",272.1545,4.953537,2365,COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metribuzin,C8H14N4OS,FOXFZRUHNHCZPX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,62,"{85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'}",215.0965,4.458099,1932,CSc1nnc(c(=O)n1N)C(C)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Prometryne,C10H19N5S,AAEVYOVXGOFMJO-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'}",242.1439,4.990861,2407,CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Pyridaben,C19H25N2OClS,DWFZBUWUXWZWKD-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'}",365.1459,7.556859,8415,O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Simetryn,C8H15N5S,MGLWZSOBALDPEK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'}",214.1124,3.75983,1608,CCN=c1nc(SC)[nH]c(=NCC)[nH]1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Sulfentrazone,C11H10N4O3Cl2F2S,OORLZFUTLGXMEF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,48,"{92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'}",386.99,4.825635,2110,Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Terbutryn,C10H19N5S,IROINLKCQGIITA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'}",242.1439,4.990861,2407,CCN=c1nc([nH]c(n1)SC)NC(C)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiabendazole,C10H7N3S,WJCNZQLZVWNLKY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,7,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'}",202.0437,2.44406,1232,c1scc(n1)c1nc2c([nH]1)cccc2,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiacloprid,C10H9N4ClS,HOKKPVIRMVDYPB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'}",253.0315,4.159843,1685,N#CN=C1SCCN1Cc1ccc(nc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Thiamethoxam,C8H10N5O3ClS,NWWZPOKUUAIXIW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'}",292.0273,2.35524,1108,CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tricyclazole,C9H7N3S,DQJCHOQLCLEDLL-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'}",190.0439,5.514598,2638,Cc1cccc2c1n1cnnc1s2,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenarimol,C17H12N2OCl2,NHOWDZOIZKMVAI-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,60,"{129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'}",331.0412,6.876775,2801,Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenbuconazole,C19H17N4Cl,RQDJADAKIFFEKQ-IBGZPJMESA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,9,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'}",337.1223,7.045859,3202,N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fluquinconazole,C16H8N5OCl2F,IJJVMEJXYNJXOJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'}",376.0173,7.093534,3422,Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Flutriafol,C16H13N3OF2,JWUCHKBSVLQQCO-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'}",302.1111,5.240544,1408,Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fuberidazole,C11H8N2O,UYJUZNLFJAWNEZ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'}",185.0715,2.456748,1202,c1coc(c1)c1nc2c([nH]1)cccc2,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyproconazole_1,C15H18N3OCl,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",292.122,6.138374,1619,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Cyproconazole_2,C15H18N3OCl,UFNOUKDBUJZYDE-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,4,"{89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'}",292.1225,6.36811,1786,CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diclobutrazol,C15H19N3OCl2,URDNHJIVMYZFRT-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",328.0983,6.830443,2657,Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Difenoconazole,C19H17N3O3Cl2,BQYJATMQXGBDHF-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'}",406.0727,7.351549,4342,CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Diniconazole,C15H17N3OCl2,FBOUIAKEJMZPQG-CQSZACIVSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,52,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'}",326.0832,6.999194,3119,Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Epoxiconazole,C17H13N3OClF,ZMYFCFLJBGAQRS-IAGOWNOFSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,12,"{91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'}",330.0806,6.999194,3124,Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Etaconazole,C14H15N3O2Cl2,DWRKFAJEBUWTQM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,10,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'}",328.0626,6.802904,2581,CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ethirimol,C11H19N3O,BBXXLROWFHWFQY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,32,"{93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'}",210.1608,2.246086,1043,CCCCc1c(O)nc(=NCC)[nH]c1C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hexaconazole,C14H17N3OCl2,STMIIPIFODONDC-AWEZNQCLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,16,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'}",314.0833,6.793731,2543,CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Ipconazole,C18H24N3OCl,QTYCMDBMOLSEAM-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,18,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'}",334.1694,7.112235,3476,CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Metconazole,C17H22N3OCl,XWPZUHJBOLQNMN-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'}",320.1538,7.017605,3161,OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Nuarimol,C17H12N2OClF,SAPGTCDSBGMXCD-KRWDZBQOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,59,"{113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'}",315.0705,6.452959,1883,Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Paclobutrazol,C15H20N3OCl,RMOGWMIKYWRTKW-UONOGXRCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,22,"{87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'}",294.1362,6.358851,1764,OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Penconazole,C13H15N3Cl2,WKBPZYKAUNRMKP-JTQLQIEISA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'}",284.0724,6.747501,2459,CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propiconazole,C15H17N3O2Cl2,STJLVHWMYQXCPB-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'}",342.0777,6.999194,3131,CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tebuconazole,C16H22N3OCl,PXMNMQRDXWABCY-INIZCTEOSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'}",308.1532,6.933391,2993,Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Tetraconazole,C13H11N3OCl2F4,LQDARGUHUSPFNL-QMMMGPOBSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,6,"{115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'}",372.0302,6.434036,1845,Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triflumizole,C15H15N3OClF3,HSMVPDGQOIQYSR-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'}",346.094,6.821252,2640,CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Triticonazole,C17H20N3OCl,PPDBOQMNKNNODG-QGZVFWFLSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,59,"{89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'}",318.1369,6.793731,2549,OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinetoram L,C43H69NO10,KWVYSEWJJXXTEZ-GDMNSMANSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,21,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'}",760.5021,6.970665,3229,CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Emamectin benzoate,C49H75NO13,GCKZANITAMOIAR-XWVCPFKXSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,11,"{95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'}",886.5328,6.999389,3373,CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Fenpropimorph,C20H33NO,RYAUSSKQMZRMAI-ALOPSCKCSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,14,"{91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'}",304.2642,4.613603,1283,CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spirodiclofen,C21H24O4Cl2,DTDSAWVUFPGDMX-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'}",411.1127,7.279784,4501,CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinosad,C41H65NO10,SRJQTHAZUNRMPR-SFGMUSMWSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,24,"{85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'}",732.4695,6.884336,2899,CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spirotetramat,C21H27NO5,CLSVJBIHYWPGQY-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,25,"{117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'}",374.1972,6.637813,1978,CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Spinetoram J,C42H69NO10,GOENIMGKWNZVDA-RWGFPKGXSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,19,"{87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'}",748.4996,6.875065,2785,CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Hydramethylnon,C25H24N4F6,IQVNEKKDSLOHHK-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,48,"{86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'}",495.1986,6.67979,1646,CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aminocarb_1,C11H16N2O2,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",209.129,0.8035756,742,CN=C(Oc1ccc(c(c1)C)N(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Aminocarb_2,C11H16N2O2,IMIDOCRTMDIQIJ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'}",209.129,1.13997,1198,CN=C(Oc1ccc(c(c1)C)N(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propamocarb_1,C9H20N2O2,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",189.1603,0.7535679,687,CCCOC(=NCCCN(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Propamocarb_2,C9H20N2O2,WZZLDXDUQPOXNW-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'}",189.1603,1.081971,1108,CCCOC(=NCCCN(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_1,C11H15N3O2,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,13,"{93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",222.1239,0.7730471,711,CN=C(Oc1cccc(c1)N=CN(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Formetanate_2,C11H15N3O2,MYPKGPZHHQEODQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,15,"{91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'}",222.1239,1.13043,1161,CN=C(Oc1cccc(c1)N=CN(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Mexacarbate,C12H18N2O2,YNEVBPNZHBAYOA-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'}",223.1443,1.682191,1328,CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Monceren,C19H21N2OCl,OGYFATSSENRIKG-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,5,"{89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'}",329.1426,7.14553,3999,Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Desmedipham,C16H16N2O4,WZJZMXBKUWKXTQ-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,3,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'}",301.1192,6.430396,2271,CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O,Centroid +[M+H]+,"Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)",Phenmedipham,C16H16N2O4,IDOWTHOLJBTAFI-UHFFFAOYSA-N,LC Orbitrap Fusion Tribrid MS,LC-ESI-Orbitrap,ESI+,positive,CC BY-NC,2,"{136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'}",301.1185,6.570995,2458,COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O,Centroid diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/metadata.json --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/metadata.json Mon Jun 30 12:57:48 2025 +0000 @@ -0,0 +1,6574 @@ +[ + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C4H10NO3PS", + "inchi": "", + "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Acephate", + "num_peaks": "16", + "precursormz": "184.0194", + "precursortype": "[M+H]+", + "retentiontime": "1.232997", + "scannumber": "1161", + "smiles": "COP(=O)(N=C(O)C)SC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H11NO2", + "inchi": "", + "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Carbaryl", + "num_peaks": "1", + "peak_comments": { + "145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + }, + "precursormz": "202.0863", + "precursortype": "[M+H]+", + "retentiontime": "5.259445", + "scannumber": "2257", + "smiles": "CN=C(Oc1cccc2c1cccc2)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H16NO5P", + "inchi": "", + "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dicrotophos", + "num_peaks": "5", + "peak_comments": { + "112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", + "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", + "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", + "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + }, + "precursormz": "238.0844", + "precursortype": "[M+H]+", + "retentiontime": "2.025499", + "scannumber": "1516", + "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C5H12NO3PS2", + "inchi": "", + "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dimethoate", + "num_peaks": "8", + "peak_comments": { + "88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", + "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", + "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", + "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", + "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", + "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", + "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", + "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + }, + "precursormz": "230.0072", + "precursortype": "[M+H]+", + "retentiontime": "2.866696", + "scannumber": "1865", + "smiles": "CN=C(CSP(=S)(OC)OC)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C21H22NO4Cl", + "inchi": "", + "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dimethomorph", + "num_peaks": "22", + "peak_comments": { + "114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", + "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", + "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", + "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", + "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", + "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", + "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", + "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", + "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", + "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", + "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", + "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", + "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", + "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", + "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", + "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + }, + "precursormz": "388.1316", + "precursortype": "[M+H]+", + "retentiontime": "7.060486", + "scannumber": "3852", + "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C2H8NO2PS", + "inchi": "", + "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Methamidophos", + "num_peaks": "4", + "peak_comments": { + "109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", + "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + }, + "precursormz": "142.0089", + "precursortype": "[M+H]+", + "retentiontime": "1.153307", + "scannumber": "1009", + "smiles": "COP(=O)(SC)N", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C7H13O6P", + "inchi": "", + "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mevinphos", + "num_peaks": "4", + "peak_comments": { + "99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", + "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", + "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", + "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + }, + "precursormz": "225.0525", + "precursortype": "[M+H]+", + "retentiontime": "2.876307", + "scannumber": "1924", + "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C5H12NO4PS", + "inchi": "", + "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Omethoate", + "num_peaks": "5", + "peak_comments": { + "104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", + "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", + "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", + "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", + "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + }, + "precursormz": "214.0303", + "precursortype": "[M+H]+", + "retentiontime": "1.33423", + "scannumber": "1246", + "smiles": "CN=C(CSP(=O)(OC)OC)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H20O6P2S3", + "inchi": "", + "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Temephos", + "num_peaks": "44", + "peak_comments": { + "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", + "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", + "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", + "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", + "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", + "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", + "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", + "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", + "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", + "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", + "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", + "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", + "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", + "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", + "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", + "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", + "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", + "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", + "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", + "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", + "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", + "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", + "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", + "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", + "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", + "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", + "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", + "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", + "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", + "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", + "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" + }, + "precursormz": "466.9978", + "precursortype": "[M+H]+", + "retentiontime": "7.736881", + "scannumber": "5447", + "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C4H8O4Cl3P", + "inchi": "", + "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Trichlorfon", + "num_peaks": "4", + "peak_comments": { + "97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", + "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", + "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + }, + "precursormz": "256.9308", + "precursortype": "[M+H]+", + "retentiontime": "2.242985", + "scannumber": "1625", + "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H18NO4PS2", + "inchi": "", + "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Vamidothion", + "num_peaks": "3", + "peak_comments": { + "118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", + "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", + "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + }, + "precursormz": "288.0491", + "precursortype": "[M+H]+", + "retentiontime": "2.914602", + "scannumber": "2002", + "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C7H14N2O4S", + "inchi": "", + "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Aldicarb sulfone", + "num_peaks": "9", + "peak_comments": { + "86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", + "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", + "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", + "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", + "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", + "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + }, + "precursormz": "223.075", + "precursortype": "[M+H]+", + "retentiontime": "1.483623", + "scannumber": "1209", + "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H30N2O5S", + "inchi": "", + "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Benfuracarb", + "num_peaks": "22", + "peak_comments": { + "90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", + "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", + "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", + "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", + "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", + "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", + "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", + "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", + "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", + "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", + "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", + "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", + "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", + "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", + "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", + "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", + "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", + "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", + "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", + "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + }, + "precursormz": "411.1956", + "precursortype": "[M+H]+", + "retentiontime": "7.163228", + "scannumber": "4766", + "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C7H14N2O4S", + "inchi": "", + "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Butoxycarboxim", + "num_peaks": "9", + "peak_comments": { + "86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", + "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", + "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", + "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", + "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", + "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + }, + "precursormz": "223.075", + "precursortype": "[M+H]+", + "retentiontime": "1.483623", + "scannumber": "1209", + "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H26N2O5S", + "inchi": "", + "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Furathiocarb", + "num_peaks": "49", + "peak_comments": { + "87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", + "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", + "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", + "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", + "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", + "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", + "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", + "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", + "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", + "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", + "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", + "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", + "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", + "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", + "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", + "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", + "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", + "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", + "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", + "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", + "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", + "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", + "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", + "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", + "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", + "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", + "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", + "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", + "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", + "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", + "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", + "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", + "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", + "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", + "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", + "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", + "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", + "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", + "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", + "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", + "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + }, + "precursormz": "383.1642", + "precursortype": "[M+H]+", + "retentiontime": "7.19165", + "scannumber": "4928", + "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H11N3OS", + "inchi": "", + "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Methabenzthiazuron", + "num_peaks": "8", + "peak_comments": { + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", + "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", + "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", + "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + }, + "precursormz": "222.0702", + "precursortype": "[M+H]+", + "retentiontime": "6.711947", + "scannumber": "3333", + "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H16N4OS", + "inchi": "", + "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Tebuthiuron", + "num_peaks": "9", + "peak_comments": { + "88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", + "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", + "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", + "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", + "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", + "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", + "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", + "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + }, + "precursormz": "229.1121", + "precursortype": "[M+H]+", + "retentiontime": "4.241355", + "scannumber": "1984", + "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H8N4OS", + "inchi": "", + "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Thidiazuron", + "num_peaks": "7", + "peak_comments": { + "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", + "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + }, + "precursormz": "221.0497", + "precursortype": "[M+H]+", + "retentiontime": "4.909884", + "scannumber": "2185", + "smiles": "OC(=Nc1ccccc1)Nc1cnns1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15NO2S", + "inchi": "", + "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ethiofencarb", + "num_peaks": "6", + "peak_comments": { + "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", + "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", + "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" + }, + "precursormz": "226.09", + "precursortype": "[M+H]+", + "retentiontime": "5.074083", + "scannumber": "2307", + "smiles": "CCSCc1ccccc1OC(=NC)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15NO2S", + "inchi": "", + "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Methiocarb", + "num_peaks": "4", + "peak_comments": { + "121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", + "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", + "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", + "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + }, + "precursormz": "226.0899", + "precursortype": "[M+H]+", + "retentiontime": "6.352629", + "scannumber": "2724", + "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H15NO3", + "inchi": "", + "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Carbofuran", + "num_peaks": "10", + "peak_comments": { + "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", + "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", + "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", + "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", + "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + }, + "precursormz": "222.1128", + "precursortype": "[M+H]+", + "retentiontime": "4.14677", + "scannumber": "1753", + "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H15N2O2Cl", + "inchi": "", + "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Chloroxuron", + "num_peaks": "34", + "peak_comments": { + "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", + "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", + "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", + "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", + "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", + "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", + "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", + "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", + "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", + "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", + "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", + "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", + "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", + "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", + "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", + "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", + "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", + "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", + "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", + "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", + "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", + "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" + }, + "precursormz": "291.09", + "precursortype": "[M+H]+", + "retentiontime": "6.824893", + "scannumber": "4866", + "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H13N2OCl", + "inchi": "", + "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Chlortoluron", + "num_peaks": "14", + "peak_comments": { + "89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", + "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", + "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", + "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", + "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", + "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", + "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", + "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + }, + "precursormz": "213.0795", + "precursortype": "[M+H]+", + "retentiontime": "5.193264", + "scannumber": "2586", + "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H22N2O", + "inchi": "", + "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cycluron", + "num_peaks": "4", + "peak_comments": { + "89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", + "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" + }, + "precursormz": "199.1809", + "precursortype": "[M+H]+", + "retentiontime": "5.00998", + "scannumber": "2273", + "smiles": "CN(C(=NC1CCCCCCC1)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H21NO4", + "inchi": "", + "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Diethofencarb", + "num_peaks": "7", + "peak_comments": { + "152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", + "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", + "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", + "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", + "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", + "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", + "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + }, + "precursormz": "268.1547", + "precursortype": "[M+H]+", + "retentiontime": "6.124817", + "scannumber": "3582", + "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H9N2O2ClF2", + "inchi": "", + "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Diflubenzuron", + "num_peaks": "3", + "peak_comments": { + "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", + "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", + "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + }, + "precursormz": "311.0396", + "precursortype": "[M+H]+", + "retentiontime": "6.959446", + "scannumber": "5619", + "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H10N2OCl2", + "inchi": "", + "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Diuron", + "num_peaks": "8", + "peak_comments": { + "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", + "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", + "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", + "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", + "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", + "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + }, + "precursormz": "233.0248", + "precursortype": "[M+H]+", + "retentiontime": "5.711479", + "scannumber": "3192", + "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H13NO4", + "inchi": "", + "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dioxacarb", + "num_peaks": "6", + "peak_comments": { + "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", + "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", + "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" + }, + "precursormz": "224.092", + "precursortype": "[M+H]+", + "retentiontime": "2.808769", + "scannumber": "1320", + "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H13NO4", + "inchi": "", + "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Bendiocarb", + "num_peaks": "4", + "peak_comments": { + "109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", + "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", + "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" + }, + "precursormz": "224.092", + "precursortype": "[M+H]+", + "retentiontime": "4.036841", + "scannumber": "1667", + "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H17NO2", + "inchi": "", + "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenobucarb", + "num_peaks": "5", + "peak_comments": { + "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", + "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", + "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" + }, + "precursormz": "208.1339", + "precursortype": "[M+H]+", + "retentiontime": "5.279047", + "scannumber": "2735", + "smiles": "CCC(c1ccccc1OC(=NC)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C21H11N2O3ClF6", + "inchi": "", + "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Flufenoxuron", + "num_peaks": "9", + "peak_comments": { + "140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", + "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", + "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", + "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" + }, + "precursormz": "489.044", + "precursortype": "[M+H]+", + "retentiontime": "7.258582", + "scannumber": "7794", + "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H11N2OF3", + "inchi": "", + "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fluometuron", + "num_peaks": "14", + "peak_comments": { + "133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", + "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", + "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", + "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", + "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", + "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", + "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", + "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", + "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", + "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", + "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + }, + "precursormz": "233.0903", + "precursortype": "[M+H]+", + "retentiontime": "4.295248", + "scannumber": "1879", + "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H10N3OCl", + "inchi": "", + "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Forchlorfenuron", + "num_peaks": "6", + "peak_comments": { + "93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", + "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", + "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", + "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", + "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + }, + "precursormz": "248.0593", + "precursortype": "[M+H]+", + "retentiontime": "6.068144", + "scannumber": "3521", + "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H15NO4", + "inchi": "", + "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "3-Hydroxycarbofuran", + "num_peaks": "7", + "peak_comments": { + "135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", + "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", + "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", + "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", + "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", + "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + }, + "precursormz": "238.1075", + "precursortype": "[M+H]+", + "retentiontime": "2.534817", + "scannumber": "1109", + "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C22H17N3O7ClF3", + "inchi": "", + "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Indoxacarb", + "num_peaks": "38", + "peak_comments": { + "104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", + "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", + "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", + "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", + "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", + "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", + "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", + "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", + "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", + "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", + "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", + "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", + "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", + "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", + "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", + "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", + "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", + "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", + "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", + "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", + "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", + "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", + "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", + "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", + "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", + "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", + "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", + "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", + "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", + "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", + "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", + "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", + "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", + "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", + "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + }, + "precursormz": "528.0795", + "precursortype": "[M+H]+", + "retentiontime": "7.23968", + "scannumber": "7519", + "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H28N2O3", + "inchi": "", + "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Iprovalicarb", + "num_peaks": "9", + "peak_comments": { + "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", + "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", + "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", + "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", + "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", + "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", + "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", + "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + }, + "precursormz": "321.218", + "precursortype": "[M+H]+", + "retentiontime": "6.291288", + "scannumber": "3798", + "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H18N2O", + "inchi": "", + "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Isoproturon", + "num_peaks": "27", + "peak_comments": { + "91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", + "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", + "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", + "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", + "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", + "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", + "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", + "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", + "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", + "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", + "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", + "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", + "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", + "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + }, + "precursormz": "207.1494", + "precursortype": "[M+H]+", + "retentiontime": "4.953308", + "scannumber": "2221", + "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H10N2O2Cl2", + "inchi": "", + "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Linuron", + "num_peaks": "17", + "peak_comments": { + "123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", + "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", + "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", + "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", + "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", + "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", + "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", + "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", + "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", + "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", + "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", + "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", + "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", + "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + }, + "precursormz": "249.0202", + "precursortype": "[M+H]+", + "retentiontime": "6.428301", + "scannumber": "3991", + "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H11N2O2Br", + "inchi": "", + "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Metobromuron", + "num_peaks": "15", + "peak_comments": { + "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", + "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", + "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", + "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", + "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", + "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", + "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", + "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", + "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", + "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + }, + "precursormz": "259.0081", + "precursortype": "[M+H]+", + "retentiontime": "5.555997", + "scannumber": "2948", + "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H11N2O2Cl", + "inchi": "", + "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Monolinuron", + "num_peaks": "16", + "peak_comments": { + "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", + "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", + "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", + "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", + "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", + "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", + "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", + "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", + "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + }, + "precursormz": "215.0587", + "precursortype": "[M+H]+", + "retentiontime": "5.086284", + "scannumber": "2345", + "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H19NO4", + "inchi": "", + "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenoxycarb", + "num_peaks": "4", + "peak_comments": { + "88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", + "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", + "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", + "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + }, + "precursormz": "302.1392", + "precursortype": "[M+H]+", + "retentiontime": "7.007411", + "scannumber": "6056", + "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H12N2O", + "inchi": "", + "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenuron", + "num_peaks": "8", + "peak_comments": { + "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + }, + "precursormz": "165.1026", + "precursortype": "[M+H]+", + "retentiontime": "2.603287", + "scannumber": "1173", + "smiles": "CN(C(=Nc1ccccc1)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15NO2", + "inchi": "", + "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Isoprocarb", + "num_peaks": "4", + "peak_comments": { + "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", + "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", + "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + }, + "precursormz": "194.1181", + "precursortype": "[M+H]+", + "retentiontime": "4.552796", + "scannumber": "2001", + "smiles": "CN=C(Oc1ccccc1C(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H18N3O4Cl", + "inchi": "", + "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pyraclostrobin", + "num_peaks": "11", + "peak_comments": { + "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", + "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", + "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", + "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", + "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", + "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", + "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", + "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + }, + "precursormz": "388.107", + "precursortype": "[M+H]+", + "retentiontime": "7.421628", + "scannumber": "8910", + "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H20N2O", + "inchi": "", + "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Siduron_1", + "num_peaks": "8", + "peak_comments": { + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", + "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + }, + "precursormz": "233.1652", + "precursortype": "[M+H]+", + "retentiontime": "5.922128", + "scannumber": "3358", + "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H20N2O", + "inchi": "", + "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Siduron_2", + "num_peaks": "8", + "peak_comments": { + "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", + "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + }, + "precursormz": "233.1654", + "precursortype": "[M+H]+", + "retentiontime": "6.048454", + "scannumber": "3451", + "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H16NOClS", + "inchi": "", + "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Thiobencarb", + "num_peaks": "3", + "peak_comments": { + "89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + }, + "precursormz": "258.0717", + "precursortype": "[M+H]+", + "retentiontime": "7.094566", + "scannumber": "6489", + "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H10N2O3ClF3", + "inchi": "", + "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Triflumuron", + "num_peaks": "7", + "peak_comments": { + "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", + "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", + "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", + "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", + "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + }, + "precursormz": "359.0412", + "precursortype": "[M+H]+", + "retentiontime": "6.978649", + "scannumber": "5946", + "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H13NO2", + "inchi": "", + "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Propham", + "num_peaks": "13", + "peak_comments": { + "91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", + "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", + "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", + "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", + "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" + }, + "precursormz": "180.1022", + "precursortype": "[M+H]+", + "retentiontime": "6.134321", + "scannumber": "3629", + "smiles": "CC(OC(=Nc1ccccc1)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15NO3", + "inchi": "", + "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Propoxur", + "num_peaks": "6", + "peak_comments": { + "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", + "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", + "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", + "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", + "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + }, + "precursormz": "210.1129", + "precursortype": "[M+H]+", + "retentiontime": "3.894733", + "scannumber": "1562", + "smiles": "CN=C(Oc1ccccc1OC(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H16N2OCl2", + "inchi": "", + "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Neburon", + "num_peaks": "12", + "peak_comments": { + "114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", + "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", + "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", + "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", + "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", + "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", + "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", + "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", + "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + }, + "precursormz": "275.0721", + "precursortype": "[M+H]+", + "retentiontime": "6.834164", + "scannumber": "4942", + "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H18N4O2", + "inchi": "", + "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pirimicarb", + "num_peaks": "16", + "peak_comments": { + "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", + "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", + "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", + "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", + "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", + "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", + "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", + "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", + "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", + "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", + "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", + "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + }, + "precursormz": "239.1508", + "precursortype": "[M+H]+", + "retentiontime": "2.886323", + "scannumber": "1410", + "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H17NO2", + "inchi": "", + "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Promecarb", + "num_peaks": "3", + "peak_comments": { + "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", + "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", + "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + }, + "precursormz": "208.1339", + "precursortype": "[M+H]+", + "retentiontime": "5.65392", + "scannumber": "3089", + "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H17N5S", + "inchi": "", + "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ametryn", + "num_peaks": "15", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", + "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", + "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", + "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", + "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", + "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", + "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", + "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", + "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + }, + "precursormz": "228.1282", + "precursortype": "[M+H]+", + "retentiontime": "4.38309", + "scannumber": "2984", + "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C22H17N3O5", + "inchi": "", + "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Azoxystrobin", + "num_peaks": "46", + "peak_comments": { + "120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", + "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", + "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", + "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", + "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", + "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", + "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", + "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", + "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", + "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", + "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", + "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", + "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", + "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", + "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", + "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", + "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", + "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", + "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", + "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", + "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", + "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", + "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", + "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", + "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", + "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", + "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", + "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", + "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", + "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", + "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", + "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", + "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", + "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", + "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", + "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", + "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", + "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + }, + "precursormz": "404.1249", + "precursortype": "[M+H]+", + "retentiontime": "6.9269", + "scannumber": "7002", + "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H23NO3", + "inchi": "", + "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Benalaxyl", + "num_peaks": "8", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", + "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", + "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", + "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", + "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", + "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + }, + "precursormz": "326.1756", + "precursortype": "[M+H]+", + "retentiontime": "7.079875", + "scannumber": "7850", + "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H12N2OCl2", + "inchi": "", + "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Boscalid", + "num_peaks": "27", + "peak_comments": { + "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", + "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", + "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", + "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", + "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", + "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", + "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", + "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", + "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", + "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", + "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", + "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", + "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", + "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", + "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", + "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", + "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + }, + "precursormz": "343.0408", + "precursortype": "[M+H]+", + "retentiontime": "6.811709", + "scannumber": "6328", + "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H16N2O3", + "inchi": "", + "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Carbetamide", + "num_peaks": "12", + "peak_comments": { + "85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", + "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", + "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", + "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", + "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", + "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", + "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + }, + "precursormz": "237.1238", + "precursortype": "[M+H]+", + "retentiontime": "3.923062", + "scannumber": "2756", + "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H14N3O3Cl2F3", + "inchi": "", + "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Carfentrazone ethyl", + "num_peaks": "75", + "peak_comments": { + "87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", + "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", + "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", + "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", + "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", + "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", + "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", + "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", + "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", + "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", + "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", + "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", + "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", + "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", + "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", + "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", + "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", + "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", + "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", + "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", + "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", + "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", + "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", + "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", + "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", + "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", + "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", + "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", + "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", + "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", + "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", + "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", + "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", + "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", + "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", + "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", + "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", + "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", + "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", + "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", + "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", + "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", + "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", + "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", + "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", + "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", + "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", + "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", + "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", + "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", + "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", + "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", + "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", + "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", + "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", + "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", + "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", + "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", + "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", + "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", + "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", + "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", + "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", + "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", + "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", + "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", + "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", + "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", + "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", + "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", + "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", + "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", + "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", + "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", + "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + }, + "precursormz": "412.045", + "precursortype": "[M+H]+", + "retentiontime": "6.898515", + "scannumber": "6914", + "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H14N5O2BrCl2", + "inchi": "", + "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Chlorantraniliprole", + "num_peaks": "4", + "peak_comments": { + "283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", + "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", + "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", + "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + }, + "precursormz": "481.9785", + "precursortype": "[M+H]+", + "retentiontime": "6.589343", + "scannumber": "5260", + "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H8N4Cl2", + "inchi": "", + "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Clofentezine", + "num_peaks": "5", + "peak_comments": { + "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", + "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", + "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", + "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + }, + "precursormz": "303.0207", + "precursortype": "[M+H]+", + "retentiontime": "7.397017", + "scannumber": "9818", + "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H15N3", + "inchi": "", + "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyprodinil", + "num_peaks": "68", + "peak_comments": { + "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", + "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", + "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", + "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", + "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", + "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", + "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", + "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", + "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", + "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", + "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", + "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", + "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", + "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", + "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", + "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", + "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", + "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", + "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", + "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", + "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", + "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", + "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", + "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", + "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", + "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", + "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", + "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", + "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", + "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", + "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", + "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", + "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", + "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", + "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", + "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", + "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", + "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", + "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", + "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", + "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", + "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", + "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", + "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", + "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", + "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + }, + "precursormz": "226.1346", + "precursortype": "[M+H]+", + "retentiontime": "6.669806", + "scannumber": "5584", + "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C6H10N6", + "inchi": "", + "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyromazine_1", + "num_peaks": "9", + "peak_comments": { + "85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", + "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", + "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", + "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", + "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", + "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", + "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", + "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", + "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + }, + "precursormz": "167.1043", + "precursortype": "[M+H]+", + "retentiontime": "0.7250975", + "scannumber": "614", + "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C6H10N6", + "inchi": "", + "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyromazine_2", + "num_peaks": "12", + "peak_comments": { + "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", + "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", + "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", + "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", + "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", + "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", + "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", + "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", + "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + }, + "precursormz": "167.1043", + "precursortype": "[M+H]+", + "retentiontime": "1.057777", + "scannumber": "946", + "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H22N2O3", + "inchi": "", + "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dimoxystrobin", + "num_peaks": "25", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", + "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", + "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", + "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", + "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", + "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", + "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", + "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", + "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", + "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", + "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", + "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", + "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", + "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" + }, + "precursormz": "327.1716", + "precursortype": "[M+H]+", + "retentiontime": "7.042906", + "scannumber": "7508", + "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H22N2O", + "inchi": "", + "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenazaquin", + "num_peaks": "14", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", + "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", + "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", + "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", + "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", + "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", + "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", + "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", + "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", + "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", + "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", + "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + }, + "precursormz": "307.1813", + "precursortype": "[M+H]+", + "retentiontime": "7.977267", + "scannumber": "11226", + "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H17NO2Cl2", + "inchi": "", + "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenhexamid", + "num_peaks": "6", + "peak_comments": { + "95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", + "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", + "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", + "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", + "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", + "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + }, + "precursormz": "302.0717", + "precursortype": "[M+H]+", + "retentiontime": "6.679342", + "scannumber": "5614", + "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C24H27N3O4", + "inchi": "", + "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenpyroximate", + "num_peaks": "90", + "peak_comments": { + "91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", + "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", + "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", + "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", + "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", + "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", + "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", + "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", + "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", + "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", + "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", + "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", + "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", + "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", + "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", + "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", + "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", + "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", + "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", + "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", + "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", + "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", + "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", + "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", + "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", + "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", + "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", + "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", + "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", + "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", + "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", + "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", + "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", + "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", + "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", + "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", + "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", + "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", + "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", + "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", + "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", + "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", + "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", + "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", + "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", + "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", + "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", + "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", + "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", + "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", + "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", + "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", + "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", + "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", + "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", + "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", + "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", + "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", + "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", + "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", + "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", + "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", + "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", + "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", + "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", + "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", + "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", + "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", + "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", + "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", + "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", + "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + }, + "precursormz": "422.2081", + "precursortype": "[M+H]+", + "retentiontime": "7.825895", + "scannumber": "10879", + "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H6N3OF3", + "inchi": "", + "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Flonicamid", + "num_peaks": "22", + "peak_comments": { + "98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", + "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", + "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", + "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", + "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", + "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", + "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", + "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", + "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", + "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", + "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", + "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", + "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", + "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", + "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", + "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", + "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", + "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + }, + "precursormz": "230.054", + "precursortype": "[M+H]+", + "retentiontime": "1.603478", + "scannumber": "1609", + "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C21H16N4O5ClF", + "inchi": "", + "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fluoxastrobin", + "num_peaks": "85", + "peak_comments": { + "90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", + "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", + "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", + "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", + "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", + "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", + "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", + "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", + "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", + "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", + "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", + "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", + "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", + "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", + "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", + "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", + "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", + "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", + "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", + "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", + "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", + "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", + "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", + "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", + "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", + "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", + "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", + "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", + "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", + "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", + "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", + "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", + "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", + "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", + "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", + "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", + "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", + "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", + "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", + "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", + "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", + "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", + "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", + "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", + "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", + "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", + "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", + "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", + "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", + "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", + "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", + "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", + "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", + "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", + "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", + "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", + "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", + "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", + "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", + "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", + "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", + "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", + "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", + "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", + "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", + "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", + "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", + "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", + "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", + "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", + "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", + "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", + "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", + "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", + "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", + "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", + "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + }, + "precursormz": "459.0882", + "precursortype": "[M+H]+", + "retentiontime": "7.061409", + "scannumber": "7721", + "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H16NO2F3", + "inchi": "", + "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Flutolanil", + "num_peaks": "12", + "peak_comments": { + "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", + "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", + "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", + "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", + "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", + "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", + "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", + "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", + "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + }, + "precursormz": "324.1214", + "precursortype": "[M+H]+", + "retentiontime": "6.193638", + "scannumber": "3979", + "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H19NO4", + "inchi": "", + "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Furalaxyl", + "num_peaks": "1", + "peak_comments": { + "95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + }, + "precursormz": "302.1392", + "precursortype": "[M+H]+", + "retentiontime": "6.193638", + "scannumber": "3970", + "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H14N2OCl2", + "inchi": "", + "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Imazalil", + "num_peaks": "17", + "peak_comments": { + "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", + "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", + "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", + "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", + "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", + "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", + "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", + "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", + "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + }, + "precursormz": "297.0566", + "precursortype": "[M+H]+", + "retentiontime": "3.913752", + "scannumber": "2732", + "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H10N5O2Cl", + "inchi": "", + "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Imidacloprid", + "num_peaks": "36", + "peak_comments": { + "99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", + "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", + "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", + "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", + "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", + "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", + "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", + "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", + "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", + "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", + "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", + "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", + "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", + "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", + "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", + "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", + "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", + "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", + "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", + "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", + "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", + "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", + "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", + "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", + "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", + "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", + "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", + "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + }, + "precursormz": "256.0602", + "precursortype": "[M+H]+", + "retentiontime": "3.079668", + "scannumber": "2109", + "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C23H22NO4Cl", + "inchi": "", + "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mandipropamid", + "num_peaks": "5", + "peak_comments": { + "204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", + "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", + "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", + "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + }, + "precursormz": "412.1314", + "precursortype": "[M+H]+", + "retentiontime": "6.964275", + "scannumber": "7168", + "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H13N3", + "inchi": "", + "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mepanipyrim", + "num_peaks": "102", + "peak_comments": { + "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", + "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", + "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", + "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", + "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", + "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", + "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", + "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", + "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", + "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", + "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", + "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", + "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", + "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", + "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", + "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", + "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", + "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", + "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", + "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", + "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", + "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", + "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", + "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", + "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", + "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", + "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", + "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", + "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", + "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", + "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", + "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", + "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", + "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", + "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", + "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", + "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", + "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", + "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", + "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", + "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", + "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", + "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", + "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", + "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", + "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", + "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", + "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", + "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", + "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", + "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", + "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", + "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", + "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", + "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", + "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", + "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", + "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", + "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", + "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", + "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + }, + "precursormz": "224.1185", + "precursortype": "[M+H]+", + "retentiontime": "6.936112", + "scannumber": "7089", + "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C7H14N4O3", + "inchi": "", + "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Dinotefuran", + "num_peaks": "13", + "peak_comments": { + "100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", + "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", + "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", + "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", + "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + }, + "precursormz": "203.1141", + "precursortype": "[M+H]+", + "retentiontime": "1.502809", + "scannumber": "1471", + "smiles": "CN=C(NN(=O)=O)NCC1COCC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C24H16N4O2F6", + "inchi": "", + "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Metaflumizone", + "num_peaks": "33", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", + "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", + "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", + "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", + "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", + "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", + "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", + "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", + "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", + "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", + "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", + "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", + "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", + "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", + "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", + "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", + "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", + "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", + "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", + "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", + "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", + "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", + "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", + "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", + "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", + "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", + "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + }, + "precursormz": "507.1251", + "precursortype": "[M+H]+", + "retentiontime": "7.19479", + "scannumber": "8648", + "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H21NO4", + "inchi": "", + "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Metalaxyl", + "num_peaks": "24", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", + "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", + "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", + "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", + "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", + "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", + "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", + "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", + "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", + "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", + "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", + "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", + "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", + "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", + "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", + "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", + "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", + "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + }, + "precursormz": "280.1547", + "precursortype": "[M+H]+", + "retentiontime": "5.550616", + "scannumber": "3592", + "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H17N4Cl", + "inchi": "", + "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Myclobutanil", + "num_peaks": "18", + "peak_comments": { + "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", + "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", + "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", + "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", + "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", + "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", + "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", + "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", + "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", + "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", + "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + }, + "precursormz": "289.1221", + "precursortype": "[M+H]+", + "retentiontime": "6.259462", + "scannumber": "4181", + "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H18N2O4", + "inchi": "", + "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Oxadixyl", + "num_peaks": "7", + "peak_comments": { + "102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", + "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", + "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", + "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", + "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + }, + "precursormz": "279.1344", + "precursortype": "[M+H]+", + "retentiontime": "4.402048", + "scannumber": "3029", + "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H16N3O2Cl3", + "inchi": "", + "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Prochloraz", + "num_peaks": "3", + "peak_comments": { + "265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", + "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", + "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + }, + "precursormz": "376.0388", + "precursortype": "[M+H]+", + "retentiontime": "7.089308", + "scannumber": "7968", + "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Prometon_1", + "num_peaks": "16", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", + "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", + "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1667", + "precursortype": "[M+H]+", + "retentiontime": "3.185351", + "scannumber": "2214", + "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Prometon_2", + "num_peaks": "22", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", + "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", + "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", + "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", + "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", + "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", + "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", + "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1663", + "precursortype": "[M+H]+", + "retentiontime": "3.288845", + "scannumber": "2376", + "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H11N5O", + "inchi": "", + "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pymetrozine", + "num_peaks": "2", + "peak_comments": { + "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", + "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + }, + "precursormz": "218.1044", + "precursortype": "[M+H]+", + "retentiontime": "1.373368", + "scannumber": "1328", + "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H15NO2", + "inchi": "", + "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pyracarbolid", + "num_peaks": "8", + "peak_comments": { + "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", + "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", + "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", + "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", + "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + }, + "precursormz": "218.1182", + "precursortype": "[M+H]+", + "retentiontime": "4.72542", + "scannumber": "3243", + "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H13N3", + "inchi": "", + "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pyrimethanil", + "num_peaks": "43", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", + "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", + "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", + "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", + "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", + "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", + "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", + "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", + "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", + "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", + "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", + "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", + "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", + "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", + "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", + "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", + "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", + "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", + "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", + "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", + "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", + "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", + "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", + "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + }, + "precursormz": "200.1186", + "precursortype": "[M+H]+", + "retentiontime": "5.598423", + "scannumber": "3684", + "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H19NO3", + "inchi": "", + "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pyriproxyfen", + "num_peaks": "21", + "peak_comments": { + "91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", + "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", + "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", + "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", + "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", + "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", + "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", + "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", + "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", + "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", + "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + }, + "precursormz": "322.1441", + "precursortype": "[M+H]+", + "retentiontime": "7.483148", + "scannumber": "10159", + "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H19NO2", + "inchi": "", + "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mepronil", + "num_peaks": "8", + "peak_comments": { + "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", + "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", + "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", + "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", + "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + }, + "precursormz": "270.1492", + "precursortype": "[M+H]+", + "retentiontime": "6.63015", + "scannumber": "5448", + "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H35NO2", + "inchi": "", + "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spiroxamine_2", + "num_peaks": "4", + "peak_comments": { + "100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", + "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", + "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", + "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + }, + "precursormz": "298.2747", + "precursortype": "[M+H]+", + "retentiontime": "4.628222", + "scannumber": "3190", + "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H24N3OCl", + "inchi": "", + "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Tebufenpyrad", + "num_peaks": "17", + "peak_comments": { + "90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", + "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", + "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", + "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", + "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", + "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", + "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", + "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", + "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", + "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", + "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", + "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", + "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + }, + "precursormz": "334.1692", + "precursortype": "[M+H]+", + "retentiontime": "7.223254", + "scannumber": "8797", + "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Terbumeton_1", + "num_peaks": "16", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", + "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1667", + "precursortype": "[M+H]+", + "retentiontime": "3.185351", + "scannumber": "2214", + "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Terbumeton_2", + "num_peaks": "22", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", + "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", + "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", + "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", + "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", + "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", + "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1663", + "precursortype": "[M+H]+", + "retentiontime": "3.288845", + "scannumber": "2376", + "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H16N3O2Cl", + "inchi": "", + "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Triadimefon", + "num_peaks": "34", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", + "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", + "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", + "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", + "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", + "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", + "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", + "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", + "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", + "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", + "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", + "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", + "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", + "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", + "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", + "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", + "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", + "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", + "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", + "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", + "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", + "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", + "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", + "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", + "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + }, + "precursormz": "294.101", + "precursortype": "[M+H]+", + "retentiontime": "6.495691", + "scannumber": "4753", + "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H19N2O4F3", + "inchi": "", + "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Trifloxystrobin", + "num_peaks": "20", + "peak_comments": { + "89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", + "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", + "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", + "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", + "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", + "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", + "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", + "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", + "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", + "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", + "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", + "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", + "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", + "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", + "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", + "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", + "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + }, + "precursormz": "409.1378", + "precursortype": "[M+H]+", + "retentiontime": "7.117416", + "scannumber": "8085", + "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H16Cl3NO2", + "inchi": "", + "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Zoxamide", + "num_peaks": "7", + "peak_comments": { + "122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", + "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", + "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", + "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", + "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + }, + "precursormz": "336.0327", + "precursortype": "[M+H]+", + "retentiontime": "7.042906", + "scannumber": "7511", + "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H8NOCl2F", + "inchi": "", + "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Quinoxyfen", + "num_peaks": "28", + "peak_comments": { + "113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", + "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", + "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", + "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", + "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", + "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", + "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", + "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", + "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", + "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", + "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", + "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", + "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", + "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", + "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", + "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", + "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", + "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", + "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + }, + "precursormz": "308.0046", + "precursortype": "[M+H]+", + "retentiontime": "7.693292", + "scannumber": "10658", + "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C23H22O6", + "inchi": "", + "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Rotenone", + "num_peaks": "118", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", + "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", + "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", + "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", + "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", + "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", + "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", + "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", + "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", + "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", + "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", + "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", + "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", + "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", + "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", + "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", + "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", + "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", + "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", + "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", + "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", + "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", + "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", + "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", + "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", + "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", + "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", + "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", + "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", + "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", + "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", + "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", + "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", + "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", + "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", + "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", + "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", + "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", + "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", + "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", + "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", + "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", + "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", + "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", + "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", + "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", + "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", + "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", + "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", + "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", + "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", + "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", + "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", + "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", + "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", + "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", + "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", + "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", + "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", + "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", + "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", + "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", + "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", + "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", + "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", + "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", + "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", + "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", + "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", + "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", + "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", + "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", + "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", + "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", + "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", + "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", + "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", + "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", + "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", + "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", + "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", + "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", + "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", + "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", + "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", + "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", + "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", + "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", + "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", + "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", + "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", + "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", + "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", + "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", + "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", + "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", + "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", + "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + }, + "precursormz": "395.1498", + "precursortype": "[M+H]+", + "retentiontime": "7.674882", + "scannumber": "10564", + "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Secbumeton_1", + "num_peaks": "16", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", + "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1667", + "precursortype": "[M+H]+", + "retentiontime": "3.185351", + "scannumber": "2214", + "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5O", + "inchi": "", + "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Secbumeton_2", + "num_peaks": "22", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", + "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", + "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", + "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", + "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", + "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", + "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", + "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", + "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", + "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", + "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", + "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", + "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", + "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + }, + "precursormz": "226.1663", + "precursortype": "[M+H]+", + "retentiontime": "3.288845", + "scannumber": "2376", + "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H35NO2", + "inchi": "", + "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spiroxamine_1", + "num_peaks": "4", + "peak_comments": { + "100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", + "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", + "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", + "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + }, + "precursormz": "298.2746", + "precursortype": "[M+H]+", + "retentiontime": "4.508498", + "scannumber": "3100", + "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H6N2OS2", + "inchi": "", + "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Acibenzolar-S-methyl", + "num_peaks": "19", + "peak_comments": { + "90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", + "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", + "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", + "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", + "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", + "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", + "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", + "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", + "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + }, + "precursormz": "210.9997", + "precursortype": "[M+H]+", + "retentiontime": "7.209623", + "scannumber": "6504", + "smiles": "CSC(=O)c1cccc2c1snn2", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H24N4O3S", + "inchi": "", + "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Bupirimate", + "num_peaks": "55", + "peak_comments": { + "86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", + "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", + "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", + "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", + "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", + "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", + "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", + "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", + "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", + "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", + "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", + "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", + "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", + "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", + "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", + "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", + "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", + "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", + "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", + "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", + "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", + "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", + "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", + "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", + "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", + "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", + "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", + "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", + "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", + "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", + "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", + "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", + "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", + "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", + "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", + "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", + "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", + "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", + "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", + "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", + "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", + "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", + "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + }, + "precursormz": "317.1649", + "precursortype": "[M+H]+", + "retentiontime": "6.076324", + "scannumber": "3267", + "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H23N3OS", + "inchi": "", + "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Buprofezin", + "num_peaks": "7", + "peak_comments": { + "86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", + "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", + "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", + "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", + "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", + "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + }, + "precursormz": "306.1638", + "precursortype": "[M+H]+", + "retentiontime": "7.028851", + "scannumber": "5627", + "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H13NO2S", + "inchi": "", + "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Carboxin", + "num_peaks": "21", + "peak_comments": { + "86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", + "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", + "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", + "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", + "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", + "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", + "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", + "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", + "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", + "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", + "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", + "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", + "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", + "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", + "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", + "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + }, + "precursormz": "236.0745", + "precursortype": "[M+H]+", + "retentiontime": "5.514598", + "scannumber": "2650", + "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H26NO3ClS", + "inchi": "", + "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Clethodim_1", + "num_peaks": "93", + "peak_comments": { + "89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", + "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", + "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", + "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", + "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", + "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", + "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", + "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", + "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", + "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", + "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", + "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", + "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", + "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", + "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", + "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", + "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", + "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", + "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", + "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", + "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", + "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", + "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", + "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", + "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", + "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", + "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", + "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", + "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", + "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", + "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", + "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", + "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", + "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", + "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", + "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", + "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", + "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", + "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", + "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", + "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", + "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", + "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", + "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", + "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", + "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", + "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", + "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", + "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", + "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", + "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", + "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", + "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", + "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", + "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", + "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", + "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", + "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", + "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", + "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", + "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", + "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", + "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", + "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", + "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", + "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", + "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", + "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", + "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", + "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", + "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + }, + "precursormz": "360.1401", + "precursortype": "[M+H]+", + "retentiontime": "6.687163", + "scannumber": "4128", + "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H26NO3ClS", + "inchi": "", + "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Clethodim_2", + "num_peaks": "68", + "peak_comments": { + "89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", + "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", + "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", + "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", + "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", + "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", + "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", + "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", + "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", + "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", + "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", + "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", + "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", + "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", + "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", + "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", + "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", + "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", + "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", + "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", + "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", + "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", + "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", + "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", + "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", + "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", + "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", + "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", + "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", + "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", + "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", + "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", + "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", + "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", + "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", + "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", + "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", + "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", + "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", + "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", + "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", + "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", + "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", + "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", + "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", + "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", + "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", + "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", + "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", + "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", + "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", + "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", + "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", + "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", + "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", + "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", + "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", + "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", + "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", + "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", + "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", + "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + }, + "precursormz": "360.1401", + "precursortype": "[M+H]+", + "retentiontime": "7.277172", + "scannumber": "7016", + "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C6H8N5O2ClS", + "inchi": "", + "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Clothianidin", + "num_peaks": "12", + "peak_comments": { + "113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", + "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", + "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", + "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", + "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", + "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", + "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", + "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + }, + "precursormz": "250.0162", + "precursortype": "[M+H]+", + "retentiontime": "2.767634", + "scannumber": "1358", + "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H13N4O2ClS", + "inchi": "", + "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyazofamid", + "num_peaks": "14", + "peak_comments": { + "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", + "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", + "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", + "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", + "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", + "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", + "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", + "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" + }, + "precursormz": "325.0526", + "precursortype": "[M+H]+", + "retentiontime": "6.824718", + "scannumber": "4651", + "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H9N4OCl2F3S", + "inchi": "", + "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ethiprole", + "num_peaks": "11", + "peak_comments": { + "212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", + "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", + "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", + "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", + "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", + "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", + "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", + "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", + "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", + "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + }, + "precursormz": "396.991", + "precursortype": "[M+H]+", + "retentiontime": "5.828761", + "scannumber": "2873", + "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H18O5S", + "inchi": "", + "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ethofumesate", + "num_peaks": "10", + "peak_comments": { + "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", + "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", + "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", + "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", + "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", + "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", + "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", + "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", + "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + }, + "precursormz": "287.0957", + "precursortype": "[M+H]+", + "retentiontime": "6.01901", + "scannumber": "3176", + "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H17N3OS", + "inchi": "", + "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenamidone", + "num_peaks": "23", + "peak_comments": { + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", + "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", + "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", + "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", + "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", + "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", + "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", + "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", + "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", + "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", + "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", + "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", + "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", + "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", + "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", + "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", + "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + }, + "precursormz": "312.1172", + "precursortype": "[M+H]+", + "retentiontime": "6.626915", + "scannumber": "4022", + "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H4N4OCl2F6S", + "inchi": "", + "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fipronil", + "num_peaks": "44", + "peak_comments": { + "85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", + "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", + "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", + "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", + "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", + "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", + "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", + "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", + "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", + "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", + "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", + "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", + "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", + "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", + "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", + "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", + "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", + "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", + "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", + "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", + "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", + "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", + "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", + "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", + "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", + "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", + "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", + "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", + "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", + "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", + "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", + "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", + "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", + "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", + "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", + "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", + "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" + }, + "precursormz": "436.9474", + "precursortype": "[M+H]+", + "retentiontime": "6.367518", + "scannumber": "3428", + "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H13N3O2F4S", + "inchi": "", + "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Flufenacet", + "num_peaks": "5", + "peak_comments": { + "124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", + "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", + "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", + "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", + "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + }, + "precursormz": "364.0744", + "precursortype": "[M+H]+", + "retentiontime": "6.476889", + "scannumber": "3663", + "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H21N2O2ClS", + "inchi": "", + "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Hexythiazox", + "num_peaks": "18", + "peak_comments": { + "115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", + "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", + "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", + "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", + "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", + "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", + "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", + "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", + "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", + "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", + "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", + "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", + "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", + "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", + "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", + "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", + "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + }, + "precursormz": "353.1096", + "precursortype": "[M+H]+", + "retentiontime": "7.46046", + "scannumber": "7986", + "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H14N2O2S", + "inchi": "", + "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mefenacet", + "num_peaks": "10", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", + "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", + "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", + "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", + "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", + "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", + "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + }, + "precursormz": "299.0857", + "precursortype": "[M+H]+", + "retentiontime": "7.143147", + "scannumber": "6090", + "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H13NO7S", + "inchi": "", + "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mesotrione", + "num_peaks": "21", + "peak_comments": { + "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", + "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", + "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", + "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", + "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", + "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", + "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", + "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", + "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", + "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", + "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", + "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", + "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", + "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", + "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", + "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", + "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", + "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", + "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", + "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" + }, + "precursormz": "340.0492", + "precursortype": "[M+H]+", + "retentiontime": "4.438974", + "scannumber": "1880", + "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H21N5OS", + "inchi": "", + "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Methoprotryne", + "num_peaks": "15", + "peak_comments": { + "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", + "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", + "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", + "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", + "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", + "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", + "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", + "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", + "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", + "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", + "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", + "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", + "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", + "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", + "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + }, + "precursormz": "272.1545", + "precursortype": "[M+H]+", + "retentiontime": "4.953537", + "scannumber": "2365", + "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H14N4OS", + "inchi": "", + "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Metribuzin", + "num_peaks": "62", + "peak_comments": { + "85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", + "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", + "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", + "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", + "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", + "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", + "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", + "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", + "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", + "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", + "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", + "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", + "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", + "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", + "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", + "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", + "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", + "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", + "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", + "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", + "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", + "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", + "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", + "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", + "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", + "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", + "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", + "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", + "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", + "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", + "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", + "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", + "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", + "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", + "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", + "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", + "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", + "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + }, + "precursormz": "215.0965", + "precursortype": "[M+H]+", + "retentiontime": "4.458099", + "scannumber": "1932", + "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5S", + "inchi": "", + "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Prometryne", + "num_peaks": "15", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", + "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", + "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", + "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", + "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", + "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", + "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", + "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", + "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", + "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + }, + "precursormz": "242.1439", + "precursortype": "[M+H]+", + "retentiontime": "4.990861", + "scannumber": "2407", + "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H25N2OClS", + "inchi": "", + "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Pyridaben", + "num_peaks": "3", + "peak_comments": { + "147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", + "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", + "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + }, + "precursormz": "365.1459", + "precursortype": "[M+H]+", + "retentiontime": "7.556859", + "scannumber": "8415", + "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H15N5S", + "inchi": "", + "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Simetryn", + "num_peaks": "12", + "peak_comments": { + "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", + "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", + "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", + "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", + "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", + "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", + "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", + "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", + "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", + "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", + "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + }, + "precursormz": "214.1124", + "precursortype": "[M+H]+", + "retentiontime": "3.75983", + "scannumber": "1608", + "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H10N4O3Cl2F2S", + "inchi": "", + "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Sulfentrazone", + "num_peaks": "48", + "peak_comments": { + "92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", + "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", + "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", + "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", + "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", + "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", + "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", + "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", + "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", + "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", + "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", + "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", + "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", + "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", + "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", + "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", + "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", + "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", + "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", + "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", + "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", + "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", + "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", + "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", + "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", + "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", + "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", + "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", + "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", + "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", + "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", + "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", + "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", + "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", + "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", + "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", + "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", + "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", + "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", + "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", + "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", + "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", + "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", + "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + }, + "precursormz": "386.99", + "precursortype": "[M+H]+", + "retentiontime": "4.825635", + "scannumber": "2110", + "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H19N5S", + "inchi": "", + "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Terbutryn", + "num_peaks": "15", + "peak_comments": { + "85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", + "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", + "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", + "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", + "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", + "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", + "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", + "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", + "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", + "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", + "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", + "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", + "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", + "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + }, + "precursormz": "242.1439", + "precursortype": "[M+H]+", + "retentiontime": "4.990861", + "scannumber": "2407", + "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H7N3S", + "inchi": "", + "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Thiabendazole", + "num_peaks": "7", + "peak_comments": { + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", + "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", + "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", + "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", + "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", + "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + }, + "precursormz": "202.0437", + "precursortype": "[M+H]+", + "retentiontime": "2.44406", + "scannumber": "1232", + "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C10H9N4ClS", + "inchi": "", + "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Thiacloprid", + "num_peaks": "6", + "peak_comments": { + "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", + "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", + "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", + "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" + }, + "precursormz": "253.0315", + "precursortype": "[M+H]+", + "retentiontime": "4.159843", + "scannumber": "1685", + "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C8H10N5O3ClS", + "inchi": "", + "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Thiamethoxam", + "num_peaks": "10", + "peak_comments": { + "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", + "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", + "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", + "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", + "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", + "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", + "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + }, + "precursormz": "292.0273", + "precursortype": "[M+H]+", + "retentiontime": "2.35524", + "scannumber": "1108", + "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H7N3S", + "inchi": "", + "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Tricyclazole", + "num_peaks": "10", + "peak_comments": { + "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", + "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", + "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", + "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", + "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", + "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", + "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", + "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", + "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + }, + "precursormz": "190.0439", + "precursortype": "[M+H]+", + "retentiontime": "5.514598", + "scannumber": "2638", + "smiles": "Cc1cccc2c1n1cnnc1s2", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H12N2OCl2", + "inchi": "", + "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenarimol", + "num_peaks": "60", + "peak_comments": { + "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", + "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", + "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", + "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", + "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", + "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", + "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", + "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", + "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", + "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", + "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", + "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", + "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", + "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", + "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", + "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", + "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", + "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", + "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", + "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", + "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", + "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", + "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", + "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", + "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", + "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", + "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", + "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", + "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", + "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", + "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", + "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", + "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", + "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", + "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", + "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", + "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", + "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", + "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", + "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", + "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", + "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", + "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", + "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + }, + "precursormz": "331.0412", + "precursortype": "[M+H]+", + "retentiontime": "6.876775", + "scannumber": "2801", + "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H17N4Cl", + "inchi": "", + "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenbuconazole", + "num_peaks": "9", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", + "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", + "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + }, + "precursormz": "337.1223", + "precursortype": "[M+H]+", + "retentiontime": "7.045859", + "scannumber": "3202", + "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H8N5OCl2F", + "inchi": "", + "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fluquinconazole", + "num_peaks": "22", + "peak_comments": { + "108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", + "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", + "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", + "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", + "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", + "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", + "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", + "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", + "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", + "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", + "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", + "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", + "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", + "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", + "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", + "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" + }, + "precursormz": "376.0173", + "precursortype": "[M+H]+", + "retentiontime": "7.093534", + "scannumber": "3422", + "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H13N3OF2", + "inchi": "", + "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Flutriafol", + "num_peaks": "11", + "peak_comments": { + "109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", + "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", + "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", + "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", + "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", + "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", + "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", + "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + }, + "precursormz": "302.1111", + "precursortype": "[M+H]+", + "retentiontime": "5.240544", + "scannumber": "1408", + "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H8N2O", + "inchi": "", + "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fuberidazole", + "num_peaks": "15", + "peak_comments": { + "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", + "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", + "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", + "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", + "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", + "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", + "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", + "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", + "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", + "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", + "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", + "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + }, + "precursormz": "185.0715", + "precursortype": "[M+H]+", + "retentiontime": "2.456748", + "scannumber": "1202", + "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H18N3OCl", + "inchi": "", + "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyproconazole_1", + "num_peaks": "4", + "peak_comments": { + "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", + "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + }, + "precursormz": "292.122", + "precursortype": "[M+H]+", + "retentiontime": "6.138374", + "scannumber": "1619", + "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H18N3OCl", + "inchi": "", + "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Cyproconazole_2", + "num_peaks": "4", + "peak_comments": { + "89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", + "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + }, + "precursormz": "292.1225", + "precursortype": "[M+H]+", + "retentiontime": "6.36811", + "scannumber": "1786", + "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H19N3OCl2", + "inchi": "", + "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Diclobutrazol", + "num_peaks": "11", + "peak_comments": { + "122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", + "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", + "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", + "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", + "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + }, + "precursormz": "328.0983", + "precursortype": "[M+H]+", + "retentiontime": "6.830443", + "scannumber": "2657", + "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H17N3O3Cl2", + "inchi": "", + "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Difenoconazole", + "num_peaks": "13", + "peak_comments": { + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", + "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", + "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", + "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", + "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", + "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", + "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", + "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", + "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", + "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + }, + "precursormz": "406.0727", + "precursortype": "[M+H]+", + "retentiontime": "7.351549", + "scannumber": "4342", + "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H17N3OCl2", + "inchi": "", + "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Diniconazole", + "num_peaks": "52", + "peak_comments": { + "87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", + "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", + "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", + "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", + "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", + "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", + "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", + "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", + "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", + "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", + "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", + "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", + "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", + "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", + "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", + "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", + "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", + "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", + "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", + "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", + "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", + "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", + "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", + "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", + "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", + "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", + "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", + "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", + "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", + "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", + "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", + "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", + "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", + "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", + "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", + "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", + "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", + "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", + "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", + "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + }, + "precursormz": "326.0832", + "precursortype": "[M+H]+", + "retentiontime": "6.999194", + "scannumber": "3119", + "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H13N3OClF", + "inchi": "", + "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Epoxiconazole", + "num_peaks": "12", + "peak_comments": { + "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", + "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", + "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", + "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", + "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", + "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", + "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + }, + "precursormz": "330.0806", + "precursortype": "[M+H]+", + "retentiontime": "6.999194", + "scannumber": "3124", + "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H15N3O2Cl2", + "inchi": "", + "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Etaconazole", + "num_peaks": "10", + "peak_comments": { + "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", + "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", + "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", + "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", + "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + }, + "precursormz": "328.0626", + "precursortype": "[M+H]+", + "retentiontime": "6.802904", + "scannumber": "2581", + "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H19N3O", + "inchi": "", + "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ethirimol", + "num_peaks": "32", + "peak_comments": { + "93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", + "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", + "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", + "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", + "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", + "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", + "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", + "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", + "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", + "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", + "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", + "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", + "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", + "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", + "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", + "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", + "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", + "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", + "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", + "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", + "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", + "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", + "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", + "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", + "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", + "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + }, + "precursormz": "210.1608", + "precursortype": "[M+H]+", + "retentiontime": "2.246086", + "scannumber": "1043", + "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C14H17N3OCl2", + "inchi": "", + "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Hexaconazole", + "num_peaks": "16", + "peak_comments": { + "115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", + "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", + "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", + "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", + "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", + "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", + "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", + "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", + "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", + "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", + "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + }, + "precursormz": "314.0833", + "precursortype": "[M+H]+", + "retentiontime": "6.793731", + "scannumber": "2543", + "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C18H24N3OCl", + "inchi": "", + "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Ipconazole", + "num_peaks": "18", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", + "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", + "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", + "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", + "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", + "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", + "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", + "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", + "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", + "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", + "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + }, + "precursormz": "334.1694", + "precursortype": "[M+H]+", + "retentiontime": "7.112235", + "scannumber": "3476", + "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H22N3OCl", + "inchi": "", + "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Metconazole", + "num_peaks": "13", + "peak_comments": { + "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", + "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", + "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", + "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", + "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", + "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", + "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", + "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", + "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + }, + "precursormz": "320.1538", + "precursortype": "[M+H]+", + "retentiontime": "7.017605", + "scannumber": "3161", + "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H12N2OClF", + "inchi": "", + "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Nuarimol", + "num_peaks": "59", + "peak_comments": { + "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", + "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", + "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", + "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", + "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", + "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", + "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", + "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", + "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", + "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", + "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", + "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", + "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", + "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", + "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", + "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", + "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", + "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", + "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", + "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", + "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", + "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", + "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", + "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", + "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", + "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", + "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", + "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", + "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", + "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", + "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", + "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", + "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", + "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", + "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", + "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", + "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", + "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", + "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", + "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", + "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", + "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", + "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", + "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", + "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", + "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", + "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + }, + "precursormz": "315.0705", + "precursortype": "[M+H]+", + "retentiontime": "6.452959", + "scannumber": "1883", + "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H20N3OCl", + "inchi": "", + "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Paclobutrazol", + "num_peaks": "22", + "peak_comments": { + "87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", + "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", + "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", + "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", + "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", + "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", + "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" + }, + "precursormz": "294.1362", + "precursortype": "[M+H]+", + "retentiontime": "6.358851", + "scannumber": "1764", + "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H15N3Cl2", + "inchi": "", + "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Penconazole", + "num_peaks": "5", + "peak_comments": { + "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", + "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + }, + "precursormz": "284.0724", + "precursortype": "[M+H]+", + "retentiontime": "6.747501", + "scannumber": "2459", + "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H17N3O2Cl2", + "inchi": "", + "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Propiconazole", + "num_peaks": "5", + "peak_comments": { + "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", + "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", + "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", + "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + }, + "precursormz": "342.0777", + "precursortype": "[M+H]+", + "retentiontime": "6.999194", + "scannumber": "3131", + "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H22N3OCl", + "inchi": "", + "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Tebuconazole", + "num_peaks": "15", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", + "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", + "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", + "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", + "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", + "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", + "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", + "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", + "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", + "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + }, + "precursormz": "308.1532", + "precursortype": "[M+H]+", + "retentiontime": "6.933391", + "scannumber": "2993", + "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C13H11N3OCl2F4", + "inchi": "", + "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Tetraconazole", + "num_peaks": "6", + "peak_comments": { + "115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", + "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", + "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", + "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", + "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + }, + "precursormz": "372.0302", + "precursortype": "[M+H]+", + "retentiontime": "6.434036", + "scannumber": "1845", + "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C15H15N3OClF3", + "inchi": "", + "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Triflumizole", + "num_peaks": "2", + "peak_comments": { + "278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", + "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + }, + "precursormz": "346.094", + "precursortype": "[M+H]+", + "retentiontime": "6.821252", + "scannumber": "2640", + "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C17H20N3OCl", + "inchi": "", + "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Triticonazole", + "num_peaks": "59", + "peak_comments": { + "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", + "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", + "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", + "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", + "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", + "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", + "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", + "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", + "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", + "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", + "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", + "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", + "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", + "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", + "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", + "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", + "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", + "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", + "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", + "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", + "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", + "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", + "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", + "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", + "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", + "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", + "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", + "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", + "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", + "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", + "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", + "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", + "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", + "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", + "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" + }, + "precursormz": "318.1369", + "precursortype": "[M+H]+", + "retentiontime": "6.793731", + "scannumber": "2549", + "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C43H69NO10", + "inchi": "", + "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spinetoram L", + "num_peaks": "21", + "peak_comments": { + "85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", + "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", + "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", + "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", + "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", + "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", + "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", + "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", + "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", + "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", + "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", + "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", + "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", + "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", + "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", + "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", + "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", + "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", + "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", + "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + }, + "precursormz": "760.5021", + "precursortype": "[M+H]+", + "retentiontime": "6.970665", + "scannumber": "3229", + "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C49H75NO13", + "inchi": "", + "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Emamectin benzoate", + "num_peaks": "11", + "peak_comments": { + "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", + "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", + "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", + "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", + "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", + "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", + "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", + "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", + "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", + "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" + }, + "precursormz": "886.5328", + "precursortype": "[M+H]+", + "retentiontime": "6.999389", + "scannumber": "3373", + "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C20H33NO", + "inchi": "", + "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Fenpropimorph", + "num_peaks": "14", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", + "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", + "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", + "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", + "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", + "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", + "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", + "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", + "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", + "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", + "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", + "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", + "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", + "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + }, + "precursormz": "304.2642", + "precursortype": "[M+H]+", + "retentiontime": "4.613603", + "scannumber": "1283", + "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C21H24O4Cl2", + "inchi": "", + "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spirodiclofen", + "num_peaks": "3", + "peak_comments": { + "313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", + "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + }, + "precursormz": "411.1127", + "precursortype": "[M+H]+", + "retentiontime": "7.279784", + "scannumber": "4501", + "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C41H65NO10", + "inchi": "", + "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spinosad", + "num_peaks": "24", + "peak_comments": { + "85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", + "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", + "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", + "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", + "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", + "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", + "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", + "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", + "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", + "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", + "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", + "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", + "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", + "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", + "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", + "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", + "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", + "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", + "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", + "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", + "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", + "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", + "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + }, + "precursormz": "732.4695", + "precursortype": "[M+H]+", + "retentiontime": "6.884336", + "scannumber": "2899", + "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C21H27NO5", + "inchi": "", + "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spirotetramat", + "num_peaks": "25", + "peak_comments": { + "117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", + "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", + "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", + "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", + "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", + "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", + "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", + "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", + "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", + "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", + "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", + "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", + "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", + "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", + "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", + "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", + "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", + "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", + "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", + "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", + "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", + "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", + "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + }, + "precursormz": "374.1972", + "precursortype": "[M+H]+", + "retentiontime": "6.637813", + "scannumber": "1978", + "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C42H69NO10", + "inchi": "", + "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Spinetoram J", + "num_peaks": "19", + "peak_comments": { + "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", + "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", + "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", + "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", + "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", + "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", + "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", + "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", + "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", + "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", + "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", + "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", + "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", + "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", + "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", + "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", + "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", + "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", + "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + }, + "precursormz": "748.4996", + "precursortype": "[M+H]+", + "retentiontime": "6.875065", + "scannumber": "2785", + "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C25H24N4F6", + "inchi": "", + "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Hydramethylnon", + "num_peaks": "48", + "peak_comments": { + "86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", + "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", + "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", + "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", + "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", + "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", + "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", + "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", + "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", + "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", + "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", + "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", + "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", + "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", + "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", + "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", + "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", + "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", + "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", + "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", + "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", + "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", + "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", + "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", + "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", + "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", + "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", + "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", + "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", + "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", + "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", + "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", + "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", + "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", + "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", + "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", + "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", + "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", + "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", + "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", + "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + }, + "precursormz": "495.1986", + "precursortype": "[M+H]+", + "retentiontime": "6.67979", + "scannumber": "1646", + "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H16N2O2", + "inchi": "", + "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Aminocarb_1", + "num_peaks": "5", + "peak_comments": { + "120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", + "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", + "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", + "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", + "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + }, + "precursormz": "209.129", + "precursortype": "[M+H]+", + "retentiontime": "0.8035756", + "scannumber": "742", + "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H16N2O2", + "inchi": "", + "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Aminocarb_2", + "num_peaks": "5", + "peak_comments": { + "120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", + "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", + "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", + "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", + "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + }, + "precursormz": "209.129", + "precursortype": "[M+H]+", + "retentiontime": "1.13997", + "scannumber": "1198", + "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H20N2O2", + "inchi": "", + "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Propamocarb_1", + "num_peaks": "2", + "peak_comments": { + "86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", + "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + }, + "precursormz": "189.1603", + "precursortype": "[M+H]+", + "retentiontime": "0.7535679", + "scannumber": "687", + "smiles": "CCCOC(=NCCCN(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C9H20N2O2", + "inchi": "", + "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Propamocarb_2", + "num_peaks": "2", + "peak_comments": { + "86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", + "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + }, + "precursormz": "189.1603", + "precursortype": "[M+H]+", + "retentiontime": "1.081971", + "scannumber": "1108", + "smiles": "CCCOC(=NCCCN(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15N3O2", + "inchi": "", + "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Formetanate_1", + "num_peaks": "13", + "peak_comments": { + "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", + "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", + "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", + "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", + "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", + "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", + "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + }, + "precursormz": "222.1239", + "precursortype": "[M+H]+", + "retentiontime": "0.7730471", + "scannumber": "711", + "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C11H15N3O2", + "inchi": "", + "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Formetanate_2", + "num_peaks": "15", + "peak_comments": { + "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", + "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", + "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", + "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", + "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", + "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", + "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", + "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", + "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", + "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", + "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", + "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", + "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", + "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + }, + "precursormz": "222.1239", + "precursortype": "[M+H]+", + "retentiontime": "1.13043", + "scannumber": "1161", + "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C12H18N2O2", + "inchi": "", + "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Mexacarbate", + "num_peaks": "5", + "peak_comments": { + "134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", + "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", + "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", + "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", + "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + }, + "precursormz": "223.1443", + "precursortype": "[M+H]+", + "retentiontime": "1.682191", + "scannumber": "1328", + "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C19H21N2OCl", + "inchi": "", + "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Monceren", + "num_peaks": "5", + "peak_comments": { + "89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", + "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", + "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", + "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + }, + "precursormz": "329.1426", + "precursortype": "[M+H]+", + "retentiontime": "7.14553", + "scannumber": "3999", + "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H16N2O4", + "inchi": "", + "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Desmedipham", + "num_peaks": "3", + "peak_comments": { + "136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", + "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", + "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + }, + "precursormz": "301.1192", + "precursortype": "[M+H]+", + "retentiontime": "6.430396", + "scannumber": "2271", + "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", + "spectrumtype": "Centroid" + }, + { + "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", + "collisionenergy": "", + "comment": "", + "formula": "C16H16N2O4", + "inchi": "", + "inchikey": "IDOWTHOLJBTAFI-UHFFFAOYSA-N", + "instrument": "LC Orbitrap Fusion Tribrid MS", + "instrumenttype": "LC-ESI-Orbitrap", + "ionization": "ESI+", + "ionmode": "Positive", + "license": "CC BY-NC", + "name": "Phenmedipham", + "num_peaks": "2", + "peak_comments": { + "136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", + "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" + }, + "precursormz": "301.1185", + "precursortype": "[M+H]+", + "retentiontime": "6.570995", + "scannumber": "2458", + "smiles": "COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O", + "spectrumtype": "Centroid" + } +] \ No newline at end of file diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/metadata.tsv --- a/test-data/convert/metadata.tsv Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/convert/metadata.tsv Mon Jun 30 12:57:48 2025 +0000 @@ -1,171 +1,171 @@ -scannumber license adduct precursor_mz peak_comments spectrumtype instrument smiles formula authors num_peaks ionmode compound_name instrument_type retention_time ionization inchikey -1161 CC BY-NC [M+H]+ 184.0194 Centroid LC Orbitrap Fusion Tribrid MS COP(=O)(N=C(O)C)SC C4H10NO3PS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Acephate LC-ESI-Orbitrap 1.232997 ESI+ YASYVMFAVPKPKE-SECBINFHSA-N -2257 CC BY-NC [M+H]+ 202.0863 {145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc2c1cccc2)O C12H11NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1 positive Carbaryl LC-ESI-Orbitrap 5.259445 ESI+ CVXBEEMKQHEXEN-UHFFFAOYSA-N -1516 CC BY-NC [M+H]+ 238.0844 {112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COP(=O)(OC(=CC(=O)N(C)C)C)OC C8H16NO5P Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Dicrotophos LC-ESI-Orbitrap 2.025499 ESI+ VEENJGZXVHKXNB-UHFFFAOYSA-N -1865 CC BY-NC [M+H]+ 230.0072 {88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(CSP(=S)(OC)OC)O C5H12NO3PS2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Dimethoate LC-ESI-Orbitrap 2.866696 ESI+ MCWXGJITAZMZEV-UHFFFAOYSA-N -3852 CC BY-NC [M+H]+ 388.1316 {114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl C21H22NO4Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Dimethomorph LC-ESI-Orbitrap 7.060486 ESI+ QNBTYORWCCMPQP-UHFFFAOYSA-N -1009 CC BY-NC [M+H]+ 142.0089 {109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COP(=O)(SC)N C2H8NO2PS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Methamidophos LC-ESI-Orbitrap 1.153307 ESI+ NNKVPIKMPCQWCG-ZCFIWIBFSA-N -1924 CC BY-NC [M+H]+ 225.0525 {99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=O)C=C(OP(=O)(OC)OC)C C7H13O6P Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Mevinphos LC-ESI-Orbitrap 2.876307 ESI+ GEPDYQSQVLXLEU-UHFFFAOYSA-N -1246 CC BY-NC [M+H]+ 214.0303 {104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(CSP(=O)(OC)OC)O C5H12NO4PS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Omethoate LC-ESI-Orbitrap 1.33423 ESI+ PZXOQEXFMJCDPG-UHFFFAOYSA-N -5447 CC BY-NC [M+H]+ 466.9978 {124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'} Centroid LC Orbitrap Fusion Tribrid MS COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC C16H20O6P2S3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 44 positive Temephos LC-ESI-Orbitrap 7.736881 ESI+ WWJZWCUNLNYYAU-UHFFFAOYSA-N -1625 CC BY-NC [M+H]+ 256.9308 {97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COP(=O)(C(C(Cl)(Cl)Cl)O)OC C4H8O4Cl3P Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Trichlorfon LC-ESI-Orbitrap 2.242985 ESI+ NFACJZMKEDPNKN-VKHMYHEASA-N -2002 CC BY-NC [M+H]+ 288.0491 {118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(C(SCCSP(=O)(OC)OC)C)O C8H18NO4PS2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Vamidothion LC-ESI-Orbitrap 2.914602 ESI+ LESVOLZBIFDZGS-ZETCQYMHSA-N -1209 CC BY-NC [M+H]+ 223.075 {86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(ON=CC(S(=O)(=O)C)(C)C)O C7H14N2O4S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Aldicarb sulfone LC-ESI-Orbitrap 1.483623 ESI+ YRRKLBAKDXSTNC-UHFFFAOYSA-N -4766 CC BY-NC [M+H]+ 411.1956 {90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} Centroid LC Orbitrap Fusion Tribrid MS CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C C20H30N2O5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Benfuracarb LC-ESI-Orbitrap 7.163228 ESI+ FYZBOYWSHKHDMT-UHFFFAOYSA-N -1209 CC BY-NC [M+H]+ 223.075 {86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(ON=C(C(S(=O)(=O)C)C)C)O C7H14N2O4S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Butoxycarboxim LC-ESI-Orbitrap 1.483623 ESI+ CTJBHIROCMPUKL-HOITVRGQSA-N -4928 CC BY-NC [M+H]+ 383.1642 {87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} Centroid LC Orbitrap Fusion Tribrid MS CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C C18H26N2O5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 49 positive Furathiocarb LC-ESI-Orbitrap 7.19165 ESI+ HAWJXYBZNNRMNO-UHFFFAOYSA-N -3333 CC BY-NC [M+H]+ 222.0702 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(N(c1nc2c(s1)cccc2)C)O C10H11N3OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Methabenzthiazuron LC-ESI-Orbitrap 6.711947 ESI+ RRVIAQKBTUQODI-UHFFFAOYSA-N -1984 CC BY-NC [M+H]+ 229.1121 {88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(N(c1nnc(s1)C(C)(C)C)C)O C9H16N4OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Tebuthiuron LC-ESI-Orbitrap 4.241355 ESI+ HBPDKDSFLXWOAE-UHFFFAOYSA-N -2185 CC BY-NC [M+H]+ 221.0497 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccccc1)Nc1cnns1 C9H8N4OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Thidiazuron LC-ESI-Orbitrap 4.909884 ESI+ HFCYZXMHUIHAQI-UHFFFAOYSA-N -2307 CC BY-NC [M+H]+ 226.09 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'} Centroid LC Orbitrap Fusion Tribrid MS CCSCc1ccccc1OC(=NC)O C11H15NO2S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Ethiofencarb LC-ESI-Orbitrap 5.074083 ESI+ HEZNVIYQEUHLNI-UHFFFAOYSA-N -2724 CC BY-NC [M+H]+ 226.0899 {121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cc(C)c(c(c1)C)SC)O C11H15NO2S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Methiocarb LC-ESI-Orbitrap 6.352629 ESI+ YFBPRJGDJKVWAH-UHFFFAOYSA-N -1753 CC BY-NC [M+H]+ 222.1128 {91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc2c1OC(C2)(C)C)O C12H15NO3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Carbofuran LC-ESI-Orbitrap 4.14677 ESI+ DUEPRVBVGDRKAG-UHFFFAOYSA-N -4866 CC BY-NC [M+H]+ 291.09 {94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C C15H15N2O2Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 34 positive Chloroxuron LC-ESI-Orbitrap 6.824893 ESI+ IVUXTESCPZUGJC-UHFFFAOYSA-N -2586 CC BY-NC [M+H]+ 213.0795 {89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccc(c(c1)Cl)C)N(C)C C10H13N2OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 14 positive Chlortoluron LC-ESI-Orbitrap 5.193264 ESI+ JXCGFZXSOMJFOA-UHFFFAOYSA-N -2273 CC BY-NC [M+H]+ 199.1809 {89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN(C(=NC1CCCCCCC1)O)C C11H22N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Cycluron LC-ESI-Orbitrap 5.00998 ESI+ DQZCVNGCTZLGAQ-UHFFFAOYSA-N -3582 CC BY-NC [M+H]+ 268.1547 {152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOc1cc(ccc1OCC)N=C(OC(C)C)O C14H21NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Diethofencarb LC-ESI-Orbitrap 6.124817 ESI+ LNJNFVJKDJYTEU-UHFFFAOYSA-N -5619 CC BY-NC [M+H]+ 311.0396 {141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O C14H9N2O2ClF2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Diflubenzuron LC-ESI-Orbitrap 6.959446 ESI+ QQQYTWIFVNKMRW-UHFFFAOYSA-N -3192 CC BY-NC [M+H]+ 233.0248 {123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C C9H10N2OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Diuron LC-ESI-Orbitrap 5.711479 ESI+ XMTQQYYKAHVGBJ-UHFFFAOYSA-N -1320 CC BY-NC [M+H]+ 224.092 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1ccccc1C1OCCO1)O C11H13NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Dioxacarb LC-ESI-Orbitrap 2.808769 ESI+ SDKQRNRRDYRQKY-UHFFFAOYSA-N -1667 CC BY-NC [M+H]+ 224.092 {109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc2c1OC(O2)(C)C)O C11H13NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Bendiocarb LC-ESI-Orbitrap 4.036841 ESI+ XEGGRYVFLWGFHI-UHFFFAOYSA-N -2735 CC BY-NC [M+H]+ 208.1339 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCC(c1ccccc1OC(=NC)O)C C12H17NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Fenobucarb LC-ESI-Orbitrap 5.279047 ESI+ DIRFUJHNVNOBMY-VIFPVBQESA-N -7794 CC BY-NC [M+H]+ 489.044 {140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O C21H11N2O3ClF6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Flufenoxuron LC-ESI-Orbitrap 7.258582 ESI+ RYLHNOVXKPXDIP-UHFFFAOYSA-N -1879 CC BY-NC [M+H]+ 233.0903 {133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1cccc(c1)C(F)(F)F)N(C)C C10H11N2OF3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 14 positive Fluometuron LC-ESI-Orbitrap 4.295248 ESI+ RZILCCPWPBTYDO-UHFFFAOYSA-N -3521 CC BY-NC [M+H]+ 248.0593 {93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccccc1)Nc1ccnc(c1)Cl C12H10N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Forchlorfenuron LC-ESI-Orbitrap 6.068144 ESI+ GPXLRLUVLMHHIK-UHFFFAOYSA-N -1109 CC BY-NC [M+H]+ 238.1075 {135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc2c1OC(C2O)(C)C)O C12H15NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive 3-Hydroxycarbofuran LC-ESI-Orbitrap 2.534817 ESI+ RHSUJRQZTQNSLL-JTQLQIEISA-N -7519 CC BY-NC [M+H]+ 528.0795 {104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F C22H17N3O7ClF3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 38 positive Indoxacarb LC-ESI-Orbitrap 7.23968 ESI+ VBCVPMMZEGZULK-NRFANRHFSA-N -3798 CC BY-NC [M+H]+ 321.218 {116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C C18H28N2O3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Iprovalicarb LC-ESI-Orbitrap 6.291288 ESI+ NWUWYYSKZYIQAE-WMCAAGNKSA-N -2221 CC BY-NC [M+H]+ 207.1494 {91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=C(N(C)C)Nc1ccc(cc1)C(C)C C12H18N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 27 positive Isoproturon LC-ESI-Orbitrap 4.953308 ESI+ PUIYMUZLKQOUOZ-UHFFFAOYSA-N -3991 CC BY-NC [M+H]+ 249.0202 {123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C C9H10N2O2Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 17 positive Linuron LC-ESI-Orbitrap 6.428301 ESI+ XKJMBINCVNINCA-UHFFFAOYSA-N -2948 CC BY-NC [M+H]+ 259.0081 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CON(C(=O)Nc1ccc(cc1)Br)C C9H11N2O2Br Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Metobromuron LC-ESI-Orbitrap 5.555997 ESI+ WLFDQEVORAMCIM-UHFFFAOYSA-N -2345 CC BY-NC [M+H]+ 215.0587 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CON(C(=O)Nc1ccc(cc1)Cl)C C9H11N2O2Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Monolinuron LC-ESI-Orbitrap 5.086284 ESI+ LKJPSUCKSLORMF-UHFFFAOYSA-N -6056 CC BY-NC [M+H]+ 302.1392 {88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O C17H19NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Fenoxycarb LC-ESI-Orbitrap 7.007411 ESI+ HJUFTIJOISQSKQ-UHFFFAOYSA-N -1173 CC BY-NC [M+H]+ 165.1026 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN(C(=Nc1ccccc1)O)C C9H12N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Fenuron LC-ESI-Orbitrap 2.603287 ESI+ XXOYNJXVWVNOOJ-UHFFFAOYSA-N -2001 CC BY-NC [M+H]+ 194.1181 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1ccccc1C(C)C)O C11H15NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Isoprocarb LC-ESI-Orbitrap 4.552796 ESI+ QBSJMKIUCUGGNG-UHFFFAOYSA-N -8910 CC BY-NC [M+H]+ 388.107 {162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC C19H18N3O4Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 11 positive Pyraclostrobin LC-ESI-Orbitrap 7.421628 ESI+ HZRSNVGNWUDEFX-UHFFFAOYSA-N -3358 CC BY-NC [M+H]+ 233.1652 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC1CCCCC1NC(=Nc1ccccc1)O C14H20N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Siduron_1 LC-ESI-Orbitrap 5.922128 ESI+ JXVIIQLNUPXOII-UHFFFAOYSA-N -3451 CC BY-NC [M+H]+ 233.1654 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC1CCCCC1NC(=Nc1ccccc1)O C14H20N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Siduron_2 LC-ESI-Orbitrap 6.048454 ESI+ JXVIIQLNUPXOII-UHFFFAOYSA-N -6489 CC BY-NC [M+H]+ 258.0717 {89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN(C(=O)SCc1ccc(cc1)Cl)CC C12H16NOClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Thiobencarb LC-ESI-Orbitrap 7.094566 ESI+ QHTQREMOGMZHJV-UHFFFAOYSA-N -5946 CC BY-NC [M+H]+ 359.0412 {113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F C15H10N2O3ClF3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Triflumuron LC-ESI-Orbitrap 6.978649 ESI+ XAIPTRIXGHTTNT-UHFFFAOYSA-N -3629 CC BY-NC [M+H]+ 180.1022 {91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'} Centroid LC Orbitrap Fusion Tribrid MS CC(OC(=Nc1ccccc1)O)C C10H13NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 13 positive Propham LC-ESI-Orbitrap 6.134321 ESI+ VXPLXMJHHKHSOA-UHFFFAOYSA-N -1562 CC BY-NC [M+H]+ 210.1129 {93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1ccccc1OC(C)C)O C11H15NO3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Propoxur LC-ESI-Orbitrap 3.894733 ESI+ ISRUGXGCCGIOQO-UHFFFAOYSA-N -4942 CC BY-NC [M+H]+ 275.0721 {114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C C12H16N2OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Neburon LC-ESI-Orbitrap 6.834164 ESI+ CCGPUGMWYLICGL-UHFFFAOYSA-N -1410 CC BY-NC [M+H]+ 239.1508 {85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'} Centroid LC Orbitrap Fusion Tribrid MS CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C C11H18N4O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Pirimicarb LC-ESI-Orbitrap 2.886323 ESI+ YFGYUFNIOHWBOB-UHFFFAOYSA-N -3089 CC BY-NC [M+H]+ 208.1339 {109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cc(C)cc(c1)C(C)C)O C12H17NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Promecarb LC-ESI-Orbitrap 5.65392 ESI+ DTAPQAJKAFRNJB-UHFFFAOYSA-N -2984 CC BY-NC [M+H]+ 228.1282 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 C9H17N5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Ametryn LC-ESI-Orbitrap 4.38309 ESI+ RQVYBGPQFYCBGX-UHFFFAOYSA-N -7002 CC BY-NC [M+H]+ 404.1249 {120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'} Centroid LC Orbitrap Fusion Tribrid MS COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC C22H17N3O5 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 46 positive Azoxystrobin LC-ESI-Orbitrap 6.9269 ESI+ WFDXOXNFNRHQEC-UHFFFAOYSA-N -7850 CC BY-NC [M+H]+ 326.1756 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C C20H23NO3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Benalaxyl LC-ESI-Orbitrap 7.079875 ESI+ CJPQIRJHIZUAQP-INIZCTEOSA-N -6328 CC BY-NC [M+H]+ 343.0408 {96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O C18H12N2OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 27 positive Boscalid LC-ESI-Orbitrap 6.811709 ESI+ WYEMLYFITZORAB-UHFFFAOYSA-N -2756 CC BY-NC [M+H]+ 237.1238 {85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=C(C(OC(=Nc1ccccc1)O)C)O C12H16N2O3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Carbetamide LC-ESI-Orbitrap 3.923062 ESI+ AMRQXHFXNZFDCH-VIFPVBQESA-N -6914 CC BY-NC [M+H]+ 412.045 {87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl C15H14N3O3Cl2F3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 75 positive Carfentrazone ethyl LC-ESI-Orbitrap 6.898515 ESI+ MLKCGVHIFJBRCD-JTQLQIEISA-N -5260 CC BY-NC [M+H]+ 481.9785 {283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O C18H14N5O2BrCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Chlorantraniliprole LC-ESI-Orbitrap 6.589343 ESI+ PSOVNZZNOMJUBI-UHFFFAOYSA-N -9818 CC BY-NC [M+H]+ 303.0207 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccccc1c1nnc(nn1)c1ccccc1Cl C14H8N4Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Clofentezine LC-ESI-Orbitrap 7.397017 ESI+ UXADOQPNKNTIHB-UHFFFAOYSA-N -5584 CC BY-NC [M+H]+ 226.1346 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Cc1nc(Nc2ccccc2)nc(c1)C1CC1 C14H15N3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 68 positive Cyprodinil LC-ESI-Orbitrap 6.669806 ESI+ HAORKNGNJCEJBX-UHFFFAOYSA-N -614 CC BY-NC [M+H]+ 167.1043 {85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 C6H10N6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Cyromazine_1 LC-ESI-Orbitrap 0.7250975 ESI+ LVQDKIWDGQRHTE-UHFFFAOYSA-N -946 CC BY-NC [M+H]+ 167.1043 {108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 C6H10N6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Cyromazine_2 LC-ESI-Orbitrap 1.057777 ESI+ LVQDKIWDGQRHTE-UHFFFAOYSA-N -7508 CC BY-NC [M+H]+ 327.1716 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'} Centroid LC Orbitrap Fusion Tribrid MS CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O C19H22N2O3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 25 positive Dimoxystrobin LC-ESI-Orbitrap 7.042906 ESI+ WXUZAHCNPWONDH-UHFFFAOYSA-N -11226 CC BY-NC [M+H]+ 307.1813 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C C20H22N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 14 positive Fenazaquin LC-ESI-Orbitrap 7.977267 ESI+ DMYHGDXADUDKCQ-UHFFFAOYSA-N -5614 CC BY-NC [M+H]+ 302.0717 {95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 C14H17NO2Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Fenhexamid LC-ESI-Orbitrap 6.679342 ESI+ VDLGAVXLJYLFDH-UHFFFAOYSA-N -10879 CC BY-NC [M+H]+ 422.2081 {91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'} Centroid LC Orbitrap Fusion Tribrid MS Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C C24H27N3O4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 90 positive Fenpyroximate LC-ESI-Orbitrap 7.825895 ESI+ YYJNOYZRYGDPNH-UHFFFAOYSA-N -1609 CC BY-NC [M+H]+ 230.054 {98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N#CCN=C(c1cnccc1C(F)(F)F)O C9H6N3OF3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Flonicamid LC-ESI-Orbitrap 1.603478 ESI+ RLQJEEJISHYWON-UHFFFAOYSA-N -7721 CC BY-NC [M+H]+ 459.0882 {90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 C21H16N4O5ClF Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 85 positive Fluoxastrobin LC-ESI-Orbitrap 7.061409 ESI+ UFEODZBUAFNAEU-UHFFFAOYSA-N -3979 CC BY-NC [M+H]+ 324.1214 {111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C C17H16NO2F3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Flutolanil LC-ESI-Orbitrap 6.193638 ESI+ PTCGDEVVHUXTMP-UHFFFAOYSA-N -3970 CC BY-NC [M+H]+ 302.1392 {95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C C17H19NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 1 positive Furalaxyl LC-ESI-Orbitrap 6.193638 ESI+ CIEXPHRYOLIQQD-ZDUSSCGKSA-N -2732 CC BY-NC [M+H]+ 297.0566 {102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 C14H14N2OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 17 positive Imazalil LC-ESI-Orbitrap 3.913752 ESI+ PZBPKYOVPCNPJY-AWEZNQCLSA-N -2109 CC BY-NC [M+H]+ 256.0602 {99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl C9H10N5O2Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 36 positive Imidacloprid LC-ESI-Orbitrap 3.079668 ESI+ YWTYJOPNNQFBPC-UHFFFAOYSA-N -7168 CC BY-NC [M+H]+ 412.1314 {204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O C23H22NO4Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Mandipropamid LC-ESI-Orbitrap 6.964275 ESI+ KWLVWJPJKJMCSH-JOCHJYFZSA-N -7089 CC BY-NC [M+H]+ 224.1185 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC#Cc1nc(Nc2ccccc2)nc(c1)C C14H13N3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 102 positive Mepanipyrim LC-ESI-Orbitrap 6.936112 ESI+ CIFWZNRJIBNXRE-UHFFFAOYSA-N -1471 CC BY-NC [M+H]+ 203.1141 {100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(NN(=O)=O)NCC1COCC1 C7H14N4O3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 13 positive Dinotefuran LC-ESI-Orbitrap 1.502809 ESI+ YKBZOVFACRVRJN-ZCFIWIBFSA-N -8648 CC BY-NC [M+H]+ 507.1251 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F C24H16N4O2F6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 33 positive Metaflumizone LC-ESI-Orbitrap 7.19479 ESI+ MIFOMMKAVSCNKQ-UHFFFAOYSA-N -3592 CC BY-NC [M+H]+ 280.1547 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C C15H21NO4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 24 positive Metalaxyl LC-ESI-Orbitrap 5.550616 ESI+ ZQEIXNIJLIKNTD-LBPRGKRZSA-N -4181 CC BY-NC [M+H]+ 289.1221 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N C15H17N4Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 18 positive Myclobutanil LC-ESI-Orbitrap 6.259462 ESI+ HZJKXKUJVSEEFU-HNNXBMFYSA-N -3029 CC BY-NC [M+H]+ 279.1344 {102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O C14H18N2O4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Oxadixyl LC-ESI-Orbitrap 4.402048 ESI+ UWVQIROCRJWDKL-UHFFFAOYSA-N -7968 CC BY-NC [M+H]+ 376.0388 {265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl C15H16N3O2Cl3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Prochloraz LC-ESI-Orbitrap 7.089308 ESI+ TVLSRXXIMLFWEO-UHFFFAOYSA-N -2214 CC BY-NC [M+H]+ 226.1667 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Prometon_1 LC-ESI-Orbitrap 3.185351 ESI+ ISEUFVQQFVOBCY-UHFFFAOYSA-N -2376 CC BY-NC [M+H]+ 226.1663 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Prometon_2 LC-ESI-Orbitrap 3.288845 ESI+ ISEUFVQQFVOBCY-UHFFFAOYSA-N -1328 CC BY-NC [M+H]+ 218.1044 {96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC1=NN=C(N(C1)N=Cc1cccnc1)O C10H11N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2 positive Pymetrozine LC-ESI-Orbitrap 1.373368 ESI+ QHMTXANCGGJZRX-UHFFFAOYSA-N -3243 CC BY-NC [M+H]+ 218.1182 {95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccccc1)C1=C(C)OCCC1 C13H15NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Pyracarbolid LC-ESI-Orbitrap 4.72542 ESI+ YPCALTGLHFLNGA-UHFFFAOYSA-N -3684 CC BY-NC [M+H]+ 200.1186 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Cc1cc(C)nc(n1)Nc1ccccc1 C12H13N3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 43 positive Pyrimethanil LC-ESI-Orbitrap 5.598423 ESI+ ZLIBICFPKPWGIZ-UHFFFAOYSA-N -10159 CC BY-NC [M+H]+ 322.1441 {91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 C20H19NO3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 21 positive Pyriproxyfen LC-ESI-Orbitrap 7.483148 ESI+ NHDHVHZZCFYRSB-INIZCTEOSA-N -5448 CC BY-NC [M+H]+ 270.1492 {91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C C17H19NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 8 positive Mepronil LC-ESI-Orbitrap 6.63015 ESI+ BCTQJXQXJVLSIG-UHFFFAOYSA-N -3190 CC BY-NC [M+H]+ 298.2747 {100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC C18H35NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Spiroxamine_2 LC-ESI-Orbitrap 4.628222 ESI+ PUYXTUJWRLOUCW-PQUAAJSLSA-N -8797 CC BY-NC [M+H]+ 334.1692 {90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C C18H24N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 17 positive Tebufenpyrad LC-ESI-Orbitrap 7.223254 ESI+ ZZYSLNWGKKDOML-UHFFFAOYSA-N -2214 CC BY-NC [M+H]+ 226.1667 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc([nH]c(n1)OC)NC(C)(C)C C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Terbumeton_1 LC-ESI-Orbitrap 3.185351 ESI+ BCQMBFHBDZVHKU-UHFFFAOYSA-N -2376 CC BY-NC [M+H]+ 226.1663 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc([nH]c(n1)OC)NC(C)(C)C C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Terbumeton_2 LC-ESI-Orbitrap 3.288845 ESI+ BCQMBFHBDZVHKU-UHFFFAOYSA-N -4753 CC BY-NC [M+H]+ 294.101 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'} Centroid LC Orbitrap Fusion Tribrid MS O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl C14H16N3O2Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 34 positive Triadimefon LC-ESI-Orbitrap 6.495691 ESI+ WURBVZBTWMNKQT-ZDUSSCGKSA-N -8085 CC BY-NC [M+H]+ 409.1378 {89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC C20H19N2O4F3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 20 positive Trifloxystrobin LC-ESI-Orbitrap 7.117416 ESI+ ONCZDRURRATYFI-UHFFFAOYSA-N -7511 CC BY-NC [M+H]+ 336.0327 {122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C C14H16Cl3NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Zoxamide LC-ESI-Orbitrap 7.042906 ESI+ SOUGWDPPRBKJEX-AWEZNQCLSA-N -10658 CC BY-NC [M+H]+ 308.0046 {113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl C15H8NOCl2F Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 28 positive Quinoxyfen LC-ESI-Orbitrap 7.693292 ESI+ WRPIRSINYZBGPK-UHFFFAOYSA-N -10564 CC BY-NC [M+H]+ 395.1498 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C C23H22O6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 118 positive Rotenone LC-ESI-Orbitrap 7.674882 ESI+ JUVIOZPCNVVQFO-NDXORKPFSA-N -2214 CC BY-NC [M+H]+ 226.1667 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Secbumeton_1 LC-ESI-Orbitrap 3.185351 ESI+ ZJMZZNVGNSWOOM-ZETCQYMHSA-N -2376 CC BY-NC [M+H]+ 226.1663 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 C10H19N5O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Secbumeton_2 LC-ESI-Orbitrap 3.288845 ESI+ ZJMZZNVGNSWOOM-ZETCQYMHSA-N -3100 CC BY-NC [M+H]+ 298.2746 {100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC C18H35NO2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Spiroxamine_1 LC-ESI-Orbitrap 4.508498 ESI+ PUYXTUJWRLOUCW-PQUAAJSLSA-N -6504 CC BY-NC [M+H]+ 210.9997 {90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CSC(=O)c1cccc2c1snn2 C8H6N2OS2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 19 positive Acibenzolar-S-methyl LC-ESI-Orbitrap 7.209623 ESI+ UELITFHSCLAHKR-UHFFFAOYSA-N -3267 CC BY-NC [M+H]+ 317.1649 {86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C C13H24N4O3S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 55 positive Bupirimate LC-ESI-Orbitrap 6.076324 ESI+ DSKJPMWIHSOYEA-UHFFFAOYSA-N -5627 CC BY-NC [M+H]+ 306.1638 {86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C C16H23N3OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Buprofezin LC-ESI-Orbitrap 7.028851 ESI+ PRLVTUNWOQKEAI-UHFFFAOYSA-N -2650 CC BY-NC [M+H]+ 236.0745 {86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC(=Nc1ccccc1)C1=C(C)OCCS1 C12H13NO2S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 21 positive Carboxin LC-ESI-Orbitrap 5.514598 ESI+ GYSSRZJIHXQEHQ-UHFFFAOYSA-N -4128 CC BY-NC [M+H]+ 360.1401 {89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C C17H26NO3ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 93 positive Clethodim_1 LC-ESI-Orbitrap 6.687163 ESI+ SILSDTWXNBZOGF-KUZBFYBWSA-N -7016 CC BY-NC [M+H]+ 360.1401 {89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C C17H26NO3ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 68 positive Clethodim_2 LC-ESI-Orbitrap 7.277172 ESI+ SILSDTWXNBZOGF-KUZBFYBWSA-N -1358 CC BY-NC [M+H]+ 250.0162 {113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(NN(=O)=O)NCc1cnc(s1)Cl C6H8N5O2ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Clothianidin LC-ESI-Orbitrap 2.767634 ESI+ PGOOBECODWQEAB-UHFFFAOYSA-N -4651 CC BY-NC [M+H]+ 325.0526 {108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl C13H13N4O2ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 14 positive Cyazofamid LC-ESI-Orbitrap 6.824718 ESI+ YXKMMRDKEKCERS-UHFFFAOYSA-N -2873 CC BY-NC [M+H]+ 396.991 {212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'} Centroid LC Orbitrap Fusion Tribrid MS N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F C13H9N4OCl2F3S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 11 positive Ethiprole LC-ESI-Orbitrap 5.828761 ESI+ FNELVJVBIYMIMC-UHFFFAOYSA-N -3176 CC BY-NC [M+H]+ 287.0957 {121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C C13H18O5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Ethofumesate LC-ESI-Orbitrap 6.01901 ESI+ IRCMYGHHKLLGHV-GFCCVEGCSA-N -4022 CC BY-NC [M+H]+ 312.1172 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'} Centroid LC Orbitrap Fusion Tribrid MS CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 C17H17N3OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 23 positive Fenamidone LC-ESI-Orbitrap 6.626915 ESI+ LMVPQMGRYSRMIW-KRWDZBQOSA-N -3428 CC BY-NC [M+H]+ 436.9474 {85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F C12H4N4OCl2F6S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 44 positive Fipronil LC-ESI-Orbitrap 6.367518 ESI+ ZOCSXAVNDGMNBV-UHFFFAOYSA-N -3663 CC BY-NC [M+H]+ 364.0744 {124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C C14H13N3O2F4S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Flufenacet LC-ESI-Orbitrap 6.476889 ESI+ IANUJLZYFUDJIH-UHFFFAOYSA-N -7986 CC BY-NC [M+H]+ 353.1096 {115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O C17H21N2O2ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 18 positive Hexythiazox LC-ESI-Orbitrap 7.46046 ESI+ XGWIJUOSCAQSSV-XHDPSFHLSA-N -6090 CC BY-NC [M+H]+ 299.0857 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 C16H14N2O2S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Mefenacet LC-ESI-Orbitrap 7.143147 ESI+ XIGAUIHYSDTJHW-UHFFFAOYSA-N -1880 CC BY-NC [M+H]+ 340.0492 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C C14H13NO7S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 21 positive Mesotrione LC-ESI-Orbitrap 4.438974 ESI+ KPUREKXXPHOJQT-UHFFFAOYSA-N -2365 CC BY-NC [M+H]+ 272.1545 {91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 C11H21N5OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Methoprotryne LC-ESI-Orbitrap 4.953537 ESI+ DDUIUBPJPOKOMV-UHFFFAOYSA-N -1932 CC BY-NC [M+H]+ 215.0965 {85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CSc1nnc(c(=O)n1N)C(C)(C)C C8H14N4OS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 62 positive Metribuzin LC-ESI-Orbitrap 4.458099 ESI+ FOXFZRUHNHCZPX-UHFFFAOYSA-N -2407 CC BY-NC [M+H]+ 242.1439 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 C10H19N5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Prometryne LC-ESI-Orbitrap 4.990861 ESI+ AAEVYOVXGOFMJO-UHFFFAOYSA-N -8415 CC BY-NC [M+H]+ 365.1459 {147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C C19H25N2OClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Pyridaben LC-ESI-Orbitrap 7.556859 ESI+ DWFZBUWUXWZWKD-UHFFFAOYSA-N -1608 CC BY-NC [M+H]+ 214.1124 {91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc(SC)[nH]c(=NCC)[nH]1 C8H15N5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Simetryn LC-ESI-Orbitrap 3.75983 ESI+ MGLWZSOBALDPEK-UHFFFAOYSA-N -2110 CC BY-NC [M+H]+ 386.99 {92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C C11H10N4O3Cl2F2S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 48 positive Sulfentrazone LC-ESI-Orbitrap 4.825635 ESI+ OORLZFUTLGXMEF-UHFFFAOYSA-N -2407 CC BY-NC [M+H]+ 242.1439 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCN=c1nc([nH]c(n1)SC)NC(C)(C)C C10H19N5S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Terbutryn LC-ESI-Orbitrap 4.990861 ESI+ IROINLKCQGIITA-UHFFFAOYSA-N -1232 CC BY-NC [M+H]+ 202.0437 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS c1scc(n1)c1nc2c([nH]1)cccc2 C10H7N3S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 7 positive Thiabendazole LC-ESI-Orbitrap 2.44406 ESI+ WJCNZQLZVWNLKY-UHFFFAOYSA-N -1685 CC BY-NC [M+H]+ 253.0315 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS N#CN=C1SCCN1Cc1ccc(nc1)Cl C10H9N4ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Thiacloprid LC-ESI-Orbitrap 4.159843 ESI+ HOKKPVIRMVDYPB-UHFFFAOYSA-N -1108 CC BY-NC [M+H]+ 292.0273 {131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl C8H10N5O3ClS Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Thiamethoxam LC-ESI-Orbitrap 2.35524 ESI+ NWWZPOKUUAIXIW-UHFFFAOYSA-N -2638 CC BY-NC [M+H]+ 190.0439 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Cc1cccc2c1n1cnnc1s2 C9H7N3S Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Tricyclazole LC-ESI-Orbitrap 5.514598 ESI+ DQJCHOQLCLEDLL-UHFFFAOYSA-N -2801 CC BY-NC [M+H]+ 331.0412 {129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O C17H12N2OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 60 positive Fenarimol LC-ESI-Orbitrap 6.876775 ESI+ NHOWDZOIZKMVAI-KRWDZBQOSA-N -3202 CC BY-NC [M+H]+ 337.1223 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'} Centroid LC Orbitrap Fusion Tribrid MS N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl C19H17N4Cl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 9 positive Fenbuconazole LC-ESI-Orbitrap 7.045859 ESI+ RQDJADAKIFFEKQ-IBGZPJMESA-N -3422 CC BY-NC [M+H]+ 376.0173 {108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 C16H8N5OCl2F Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Fluquinconazole LC-ESI-Orbitrap 7.093534 ESI+ IJJVMEJXYNJXOJ-UHFFFAOYSA-N -1408 CC BY-NC [M+H]+ 302.1111 {109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O C16H13N3OF2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 11 positive Flutriafol LC-ESI-Orbitrap 5.240544 ESI+ JWUCHKBSVLQQCO-INIZCTEOSA-N -1202 CC BY-NC [M+H]+ 185.0715 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS c1coc(c1)c1nc2c([nH]1)cccc2 C11H8N2O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Fuberidazole LC-ESI-Orbitrap 2.456748 ESI+ UYJUZNLFJAWNEZ-UHFFFAOYSA-N -1619 CC BY-NC [M+H]+ 292.122 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} Centroid LC Orbitrap Fusion Tribrid MS CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 C15H18N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Cyproconazole_1 LC-ESI-Orbitrap 6.138374 ESI+ UFNOUKDBUJZYDE-UHFFFAOYSA-N -1786 CC BY-NC [M+H]+ 292.1225 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} Centroid LC Orbitrap Fusion Tribrid MS CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 C15H18N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 4 positive Cyproconazole_2 LC-ESI-Orbitrap 6.36811 ESI+ UFNOUKDBUJZYDE-UHFFFAOYSA-N -2657 CC BY-NC [M+H]+ 328.0983 {122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 C15H19N3OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 11 positive Diclobutrazol LC-ESI-Orbitrap 6.830443 ESI+ URDNHJIVMYZFRT-UHFFFAOYSA-N -4342 CC BY-NC [M+H]+ 406.0727 {129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl C19H17N3O3Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 13 positive Difenoconazole LC-ESI-Orbitrap 7.351549 ESI+ BQYJATMQXGBDHF-UHFFFAOYSA-N -3119 CC BY-NC [M+H]+ 326.0832 {87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 C15H17N3OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 52 positive Diniconazole LC-ESI-Orbitrap 6.999194 ESI+ FBOUIAKEJMZPQG-CQSZACIVSA-N -3124 CC BY-NC [M+H]+ 330.0806 {91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl C17H13N3OClF Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 12 positive Epoxiconazole LC-ESI-Orbitrap 6.999194 ESI+ ZMYFCFLJBGAQRS-IAGOWNOFSA-N -2581 CC BY-NC [M+H]+ 328.0626 {122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} Centroid LC Orbitrap Fusion Tribrid MS CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl C14H15N3O2Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 10 positive Etaconazole LC-ESI-Orbitrap 6.802904 ESI+ DWRKFAJEBUWTQM-UHFFFAOYSA-N -1043 CC BY-NC [M+H]+ 210.1608 {93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCCc1c(O)nc(=NCC)[nH]c1C C11H19N3O Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 32 positive Ethirimol LC-ESI-Orbitrap 2.246086 ESI+ BBXXLROWFHWFQY-UHFFFAOYSA-N -2543 CC BY-NC [M+H]+ 314.0833 {115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O C14H17N3OCl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 16 positive Hexaconazole LC-ESI-Orbitrap 6.793731 ESI+ STMIIPIFODONDC-AWEZNQCLSA-N -3476 CC BY-NC [M+H]+ 334.1694 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C C18H24N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 18 positive Ipconazole LC-ESI-Orbitrap 7.112235 ESI+ QTYCMDBMOLSEAM-UHFFFAOYSA-N -3161 CC BY-NC [M+H]+ 320.1538 {95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl C17H22N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 13 positive Metconazole LC-ESI-Orbitrap 7.017605 ESI+ XWPZUHJBOLQNMN-UHFFFAOYSA-N -1883 CC BY-NC [M+H]+ 315.0705 {113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O C17H12N2OClF Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 59 positive Nuarimol LC-ESI-Orbitrap 6.452959 ESI+ SAPGTCDSBGMXCD-KRWDZBQOSA-N -1764 CC BY-NC [M+H]+ 294.1362 {87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'} Centroid LC Orbitrap Fusion Tribrid MS OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl C15H20N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 22 positive Paclobutrazol LC-ESI-Orbitrap 6.358851 ESI+ RMOGWMIKYWRTKW-UONOGXRCSA-N -2459 CC BY-NC [M+H]+ 284.0724 {102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 C13H15N3Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Penconazole LC-ESI-Orbitrap 6.747501 ESI+ WKBPZYKAUNRMKP-JTQLQIEISA-N -3131 CC BY-NC [M+H]+ 342.0777 {122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl C15H17N3O2Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Propiconazole LC-ESI-Orbitrap 6.999194 ESI+ STJLVHWMYQXCPB-UHFFFAOYSA-N -2993 CC BY-NC [M+H]+ 308.1532 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O C16H22N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Tebuconazole LC-ESI-Orbitrap 6.933391 ESI+ PXMNMQRDXWABCY-INIZCTEOSA-N -1845 CC BY-NC [M+H]+ 372.0302 {115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F C13H11N3OCl2F4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 6 positive Tetraconazole LC-ESI-Orbitrap 6.434036 ESI+ LQDARGUHUSPFNL-QMMMGPOBSA-N -2640 CC BY-NC [M+H]+ 346.094 {278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 C15H15N3OClF3 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2 positive Triflumizole LC-ESI-Orbitrap 6.821252 ESI+ HSMVPDGQOIQYSR-UHFFFAOYSA-N -2549 CC BY-NC [M+H]+ 318.1369 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C C17H20N3OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 59 positive Triticonazole LC-ESI-Orbitrap 6.793731 ESI+ PPDBOQMNKNNODG-QGZVFWFLSA-N -3229 CC BY-NC [M+H]+ 760.5021 {85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C C43H69NO10 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 21 positive Spinetoram L LC-ESI-Orbitrap 6.970665 ESI+ KWVYSEWJJXXTEZ-GDMNSMANSA-N -3373 CC BY-NC [M+H]+ 886.5328 {95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C C49H75NO13 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 11 positive Emamectin benzoate LC-ESI-Orbitrap 6.999389 ESI+ GCKZANITAMOIAR-XWVCPFKXSA-N -1283 CC BY-NC [M+H]+ 304.2642 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C C20H33NO Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 14 positive Fenpropimorph LC-ESI-Orbitrap 4.613603 ESI+ RYAUSSKQMZRMAI-ALOPSCKCSA-N -4501 CC BY-NC [M+H]+ 411.1127 {313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C C21H24O4Cl2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Spirodiclofen LC-ESI-Orbitrap 7.279784 ESI+ DTDSAWVUFPGDMX-UHFFFAOYSA-N -2899 CC BY-NC [M+H]+ 732.4695 {85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC C41H65NO10 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 24 positive Spinosad LC-ESI-Orbitrap 6.884336 ESI+ SRJQTHAZUNRMPR-SFGMUSMWSA-N -1978 CC BY-NC [M+H]+ 374.1972 {117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C C21H27NO5 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 25 positive Spirotetramat LC-ESI-Orbitrap 6.637813 ESI+ CLSVJBIHYWPGQY-UHFFFAOYSA-N -2785 CC BY-NC [M+H]+ 748.4996 {87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C C42H69NO10 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 19 positive Spinetoram J LC-ESI-Orbitrap 6.875065 ESI+ GOENIMGKWNZVDA-RWGFPKGXSA-N -1646 CC BY-NC [M+H]+ 495.1986 {86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'} Centroid LC Orbitrap Fusion Tribrid MS CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F C25H24N4F6 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 48 positive Hydramethylnon LC-ESI-Orbitrap 6.67979 ESI+ IQVNEKKDSLOHHK-UHFFFAOYSA-N -742 CC BY-NC [M+H]+ 209.129 {120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1ccc(c(c1)C)N(C)C)O C11H16N2O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Aminocarb_1 LC-ESI-Orbitrap 0.8035756 ESI+ IMIDOCRTMDIQIJ-UHFFFAOYSA-N -1198 CC BY-NC [M+H]+ 209.129 {120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1ccc(c(c1)C)N(C)C)O C11H16N2O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Aminocarb_2 LC-ESI-Orbitrap 1.13997 ESI+ IMIDOCRTMDIQIJ-UHFFFAOYSA-N -687 CC BY-NC [M+H]+ 189.1603 {86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCOC(=NCCCN(C)C)O C9H20N2O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2 positive Propamocarb_1 LC-ESI-Orbitrap 0.7535679 ESI+ WZZLDXDUQPOXNW-UHFFFAOYSA-N -1108 CC BY-NC [M+H]+ 189.1603 {86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCCOC(=NCCCN(C)C)O C9H20N2O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2 positive Propamocarb_2 LC-ESI-Orbitrap 1.081971 ESI+ WZZLDXDUQPOXNW-UHFFFAOYSA-N -711 CC BY-NC [M+H]+ 222.1239 {93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc(c1)N=CN(C)C)O C11H15N3O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 13 positive Formetanate_1 LC-ESI-Orbitrap 0.7730471 ESI+ MYPKGPZHHQEODQ-UHFFFAOYSA-N -1161 CC BY-NC [M+H]+ 222.1239 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cccc(c1)N=CN(C)C)O C11H15N3O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 15 positive Formetanate_2 LC-ESI-Orbitrap 1.13043 ESI+ MYPKGPZHHQEODQ-UHFFFAOYSA-N -1328 CC BY-NC [M+H]+ 223.1443 {134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O C12H18N2O2 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Mexacarbate LC-ESI-Orbitrap 1.682191 ESI+ YNEVBPNZHBAYOA-UHFFFAOYSA-N -3999 CC BY-NC [M+H]+ 329.1426 {89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 C19H21N2OCl Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 5 positive Monceren LC-ESI-Orbitrap 7.14553 ESI+ OGYFATSSENRIKG-UHFFFAOYSA-N -2271 CC BY-NC [M+H]+ 301.1192 {136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O C16H16N2O4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3 positive Desmedipham LC-ESI-Orbitrap 6.430396 ESI+ WZJZMXBKUWKXTQ-UHFFFAOYSA-N -2458 CC BY-NC [M+H]+ 301.1185 {136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'} Centroid LC Orbitrap Fusion Tribrid MS COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O C16H16N2O4 Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 2 positive Phenmedipham LC-ESI-Orbitrap 6.570995 ESI+ IDOWTHOLJBTAFI-UHFFFAOYSA-N +adduct authors compound_name formula inchikey instrument instrument_type ionization ionmode license num_peaks peak_comments precursor_mz retention_time scannumber smiles spectrumtype +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Acephate C4H10NO3PS YASYVMFAVPKPKE-SECBINFHSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 184.0194 1.232997 1161 COP(=O)(N=C(O)C)SC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Carbaryl C12H11NO2 CVXBEEMKQHEXEN-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 1 {145.06491: 'Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True'} 202.0863 5.259445 2257 CN=C(Oc1cccc2c1cccc2)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dicrotophos C8H16NO5P VEENJGZXVHKXNB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {112.07591: 'Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 238.08437: 'Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True'} 238.0844 2.025499 1516 COP(=O)(OC(=CC(=O)N(C)C)C)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dimethoate C5H12NO3PS2 MCWXGJITAZMZEV-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {88.0219: 'Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS', 156.95422: 'Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True', 170.97: 'Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True', 197.98123: 'Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True', 198.96501: 'Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2', 230.00722: 'Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True'} 230.0072 2.866696 1865 CN=C(CSP(=S)(OC)OC)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dimethomorph C21H22NO4Cl QNBTYORWCCMPQP-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {114.05532: 'Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True', 125.01571: 'Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 155.0705: 'Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3', 165.05519: 'Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 215.0262: 'Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO', 223.07544: 'Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False', 227.02576: 'Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO', 229.04225: 'Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True', 235.07555: 'Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False', 238.09914: 'Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True', 243.02142: 'Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2', 257.03726: 'Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True', 266.0943: 'Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False', 273.06772: 'Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True', 301.06311: 'Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True'} 388.1316 7.060486 3852 COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Methamidophos C2H8NO2PS NNKVPIKMPCQWCG-ZCFIWIBFSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {109.98272: 'Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True', 127.99321: 'Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True'} 142.0089 1.153307 1009 COP(=O)(SC)N Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mevinphos C7H13O6P GEPDYQSQVLXLEU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {99.04416: 'Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True', 193.02605: 'Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True', 225.05209: 'Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True'} 225.0525 2.876307 1924 COC(=O)C=C(OP(=O)(OC)OC)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Omethoate C5H12NO4PS PZXOQEXFMJCDPG-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {104.01654: 'Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True', 124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 128.97701: 'Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True'} 214.0303 1.33423 1246 CN=C(CSP(=O)(OC)OC)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Temephos C16H20O6P2S3 WWJZWCUNLNYYAU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 44 {124.98233: 'Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True', 127.01563: 'Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05467: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.95975: 'Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2', 142.99275: 'Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True', 154.99849: 'Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2', 157.00861: 'Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS', 171.02641: 'Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S', 183.02695: 'Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True', 187.02121: 'Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS', 199.02151: 'Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True', 201.03729: 'Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True', 211.03268: 'Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S', 215.01689: 'Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True', 217.03214: 'Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True', 218.98798: 'Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS', 219.02972: 'Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5', 230.99336: 'Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2', 233.00958: 'Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3', 247.02538: 'Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3', 262.99268: 'Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS', 278.98856: 'Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS', 293.00336: 'Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS', 294.96494: 'Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2', 296.99844: 'Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS', 311.01453: 'Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3', 313.01282: 'Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True', 341.00787: 'Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True', 357.03922: 'Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2'} 466.9978 7.736881 5447 COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Trichlorfon C4H8O4Cl3P NFACJZMKEDPNKN-VKHMYHEASA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {97.00512: 'Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True', 112.99994: 'Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P', 127.01563: 'Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True'} 256.9308 2.242985 1625 COP(=O)(C(C(Cl)(Cl)Cl)O)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Vamidothion C8H18NO4PS2 LESVOLZBIFDZGS-ZETCQYMHSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {118.03215: 'Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True', 146.06366: 'Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True', 288.04907: 'Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True'} 288.0491 2.914602 2002 CN=C(C(SCCSP(=O)(OC)OC)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Aldicarb sulfone C7H14N2O4S YRRKLBAKDXSTNC-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} 223.075 1.483623 1209 CN=C(ON=CC(S(=O)(=O)C)(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Benfuracarb C20H30N2O5S FYZBOYWSHKHDMT-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {90.03748: 'Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True', 102.00096: 'Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 111.08049: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 112.07591: 'Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True', 125.00558: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 143.04921: 'Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O', 149.04198: 'Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S', 153.0369: 'Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS', 158.11797: 'Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05246: 'Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} 411.1956 7.163228 4766 CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Butoxycarboxim C7H14N2O4S CTJBHIROCMPUKL-HOITVRGQSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {86.06018: 'Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True', 106.03234: 'Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS', 120.04782: 'Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS', 148.04301: 'Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True', 166.05334: 'Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True', 223.07454: 'Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True'} 223.075 1.483623 1209 CN=C(ON=C(C(S(=O)(=O)C)C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Furathiocarb C18H26N2O5S HAWJXYBZNNRMNO-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 49 {87.02665: 'Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S', 90.03748: 'Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS', 91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04954: 'Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 97.01102: 'Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 109.02874: 'Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 111.0808: 'Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06246: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 117.07032: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 121.06524: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.03665: 'Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True', 125.00596: 'Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS', 131.04935: 'Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True', 133.0649: 'Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False', 135.08093: 'Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True', 137.05998: 'Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True', 139.02167: 'Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS', 139.05775: 'Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S', 143.04967: 'Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O', 145.0649: 'Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True', 146.07314: 'Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False', 147.04451: 'Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True', 149.00584: 'Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS', 149.04247: 'Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S', 149.06004: 'Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True', 153.00082: 'Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S', 153.0374: 'Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS', 161.06012: 'Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True', 164.08348: 'Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True', 167.01654: 'Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S', 167.05304: 'Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS', 171.0114: 'Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S', 177.03709: 'Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS', 195.04765: 'Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S'} 383.1642 7.19165 4928 CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Methabenzthiazuron C10H11N3OS RRVIAQKBTUQODI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 109.01102: 'Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 124.02193: 'Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True', 163.03316: 'Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True', 165.04836: 'Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True'} 222.0702 6.711947 3333 CN=C(N(c1nc2c(s1)cccc2)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Tebuthiuron C9H16N4OS HBPDKDSFLXWOAE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {88.0219: 'Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True', 89.01719: 'Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True', 101.04233: 'Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True', 141.04826: 'Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True', 142.04346: 'Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True', 172.09081: 'Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True'} 229.1121 4.241355 1984 CN=C(N(c1nnc(s1)C(C)(C)C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Thidiazuron C9H8N4OS HFCYZXMHUIHAQI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.0123: 'Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 127.99126: 'Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True'} 221.0497 4.909884 2185 OC(=Nc1ccccc1)Nc1cnns1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ethiofencarb C11H15NO2S HEZNVIYQEUHLNI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True', 120.08101: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 134.0966: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N'} 226.09 5.074083 2307 CCSCc1ccccc1OC(=NC)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Methiocarb C11H15NO2S YFBPRJGDJKVWAH-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {121.06488: 'Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 122.07284: 'Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False', 169.06853: 'Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True', 226.08951: 'Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True'} 226.0899 6.352629 2724 CN=C(Oc1cc(C)c(c(c1)C)SC)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Carbofuran C12H15NO3 DUEPRVBVGDRKAG-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {91.05442: 'Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 105.03379: 'Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True'} 222.1128 4.14677 1753 CN=C(Oc1cccc2c1OC(C2)(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Chloroxuron C15H15N2O2Cl IVUXTESCPZUGJC-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 34 {94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.07315: 'Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.01042: 'Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 147.06796: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 154.06534: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07309: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 163.08679: 'Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 182.05989: 'Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True', 183.06813: 'Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False', 190.04181: 'Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 211.06313: 'Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False', 218.03699: 'Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True', 219.04449: 'Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False', 246.03224: 'Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True'} 291.09 6.824893 4866 Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Chlortoluron C10H13N2OCl JXCGFZXSOMJFOA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 14 {89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 104.04956: 'Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False', 113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 133.05254: 'Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False', 140.02612: 'Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 168.02145: 'Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True'} 213.0795 5.193264 2586 OC(=Nc1ccc(c(c1)Cl)C)N(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cycluron C11H22N2O DQZCVNGCTZLGAQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {89.07108: 'Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True', 111.11694: 'Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True'} 199.1809 5.00998 2273 CN(C(=NC1CCCCCCC1)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Diethofencarb C14H21NO4 LNJNFVJKDJYTEU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {152.07103: 'Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True', 180.06563: 'Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True', 180.10194: 'Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True', 198.0762: 'Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True', 208.09682: 'Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True', 226.10776: 'Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True', 268.15411: 'Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True'} 268.1547 6.124817 3582 CCOc1cc(ccc1OCC)N=C(OC(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Diflubenzuron C14H9N2O2ClF2 QQQYTWIFVNKMRW-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 311.03952: 'Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True'} 311.0396 6.959446 5619 O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Diuron C9H10N2OCl2 XMTQQYYKAHVGBJ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 172.96721: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96654: 'Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} 233.0248 5.711479 3192 OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dioxacarb C11H13NO4 SDKQRNRRDYRQKY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True', 162.05486: 'Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True'} 224.092 2.808769 1320 CN=C(Oc1ccccc1C1OCCO1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Bendiocarb C11H13NO4 XEGGRYVFLWGFHI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {109.02843: 'Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True', 167.07042: 'Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True', 224.092: 'Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True'} 224.092 4.036841 1667 CN=C(Oc1cccc2c1OC(O2)(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenobucarb C12H17NO2 DIRFUJHNVNOBMY-VIFPVBQESA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True'} 208.1339 5.279047 2735 CCC(c1ccccc1OC(=NC)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Flufenoxuron C21H11N2O3ClF6 RYLHNOVXKPXDIP-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {140.03102: 'Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True', 141.01498: 'Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O', 158.04167: 'Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True', 306.03055: 'Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True'} 489.044 7.258582 7794 OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fluometuron C10H11N2OF3 RZILCCPWPBTYDO-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 14 {133.02617: 'Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3', 140.03056: 'Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True', 141.02579: 'Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 160.037: 'Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True', 163.0365: 'Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O', 168.02554: 'Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True', 173.03194: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 178.04784: 'Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO', 188.03226: 'Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True', 192.06305: 'Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO'} 233.0903 4.295248 1879 OC(=Nc1cccc(c1)C(F)(F)F)N(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Forchlorfenuron C12H10N3OCl GPXLRLUVLMHHIK-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {93.04498: 'Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 111.05567: 'Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O', 129.02182: 'Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True', 155.00107: 'Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O'} 248.0593 6.068144 3521 OC(=Nc1ccccc1)Nc1ccnc(c1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) 3-Hydroxycarbofuran C12H15NO4 RHSUJRQZTQNSLL-JTQLQIEISA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {135.08051: 'Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True', 163.07562: 'Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 181.08611: 'Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True', 207.06541: 'Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4', 220.09669: 'Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True', 238.10802: 'Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True'} 238.1075 2.534817 1109 CN=C(Oc1cccc2c1OC(C2O)(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Indoxacarb C22H17N3O7ClF3 VBCVPMMZEGZULK-NRFANRHFSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 38 {104.04956: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 127.04175: 'Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 132.04463: 'Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2', 137.0152: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 142.06526: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True', 150.0106: 'Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 160.05058: 'Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O', 162.01057: 'Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True', 163.01862: 'Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False', 163.03091: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True', 165.03412: 'Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False', 167.0258: 'Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3', 174.99464: 'Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True', 177.01054: 'Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True', 177.03394: 'Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O', 179.02611: 'Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True', 180.02089: 'Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True', 182.03682: 'Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True', 189.02151: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 190.00526: 'Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True', 190.04744: 'Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6', 194.03688: 'Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True', 195.02061: 'Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True', 203.01863: 'Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False', 204.00897: 'Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False', 207.02065: 'Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True', 208.01628: 'Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True', 215.04312: 'Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5', 217.01668: 'Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O', 218.04218: 'Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True', 219.03232: 'Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O', 223.01553: 'Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True'} 528.0795 7.23968 7519 COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Iprovalicarb C18H28N2O3 NWUWYYSKZYIQAE-WMCAAGNKSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True', 117.10262: 'Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True', 144.06569: 'Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True', 158.11795: 'Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True', 161.09248: 'Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True', 186.11298: 'Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3', 203.13902: 'Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True', 321.21719: 'Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True'} 321.218 6.291288 3798 CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Isoproturon C12H18N2O PUIYMUZLKQOUOZ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 27 {91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.0621: 'Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 106.06517: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.08563: 'Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06998: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 119.07315: 'Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 134.0966: 'Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O', 147.0919: 'Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2', 162.09142: 'Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True'} 207.1494 4.953308 2221 O=C(N(C)C)Nc1ccc(cc1)C(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Linuron C9H10N2O2Cl2 XKJMBINCVNINCA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 17 {123.99524: 'Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00295: 'Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.0187: 'Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 142.00574: 'Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO', 153.02165: 'Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 160.97951: 'Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False', 165.02161: 'Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True', 167.0009: 'Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O', 173.98759: 'Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True', 181.0168: 'Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True', 216.99352: 'Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True'} 249.0202 6.428301 3991 CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Metobromuron C9H11N2O2Br WLFDQEVORAMCIM-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06014: 'Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 142.94916: 'Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 169.95995: 'Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True', 183.97557: 'Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN', 226.98169: 'Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True'} 259.0081 5.555997 2948 CON(C(=O)Nc1ccc(cc1)Br)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Monolinuron C9H11N2O2Cl LKJPSUCKSLORMF-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True', 91.04183: 'Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 119.0606: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 131.06062: 'Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 141.02174: 'Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2', 147.05553: 'Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True', 183.03224: 'Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True'} 215.0587 5.086284 2345 CON(C(=O)Nc1ccc(cc1)Cl)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenoxycarb C17H19NO4 HJUFTIJOISQSKQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {88.03963: 'Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True', 116.07085: 'Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True', 256.09756: 'Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True', 302.13986: 'Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True'} 302.1392 7.007411 6056 CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenuron C9H12N2O XXOYNJXVWVNOOJ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True'} 165.1026 2.603287 1173 CN(C(=Nc1ccccc1)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Isoprocarb C11H15NO2 QBSJMKIUCUGGNG-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {95.04929: 'Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 137.09615: 'Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True', 152.07103: 'Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True', 194.11743: 'Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True'} 194.1181 4.552796 2001 CN=C(Oc1ccccc1C(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pyraclostrobin C19H18N3O4Cl HZRSNVGNWUDEFX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 11 {162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.06332: 'Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False', 164.07108: 'Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True', 194.08186: 'Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True', 296.05969: 'Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True', 324.05402: 'Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True', 356.08151: 'Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3', 388.10776: 'Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True'} 388.107 7.421628 8910 COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Siduron_1 C14H20N2O JXVIIQLNUPXOII-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04506: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} 233.1652 5.922128 3358 CC1CCCCC1NC(=Nc1ccccc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Siduron_2 C14H20N2O JXVIIQLNUPXOII-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {92.04957: 'Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 105.04477: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True'} 233.1654 6.048454 3451 CC1CCCCC1NC(=Nc1ccccc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Thiobencarb C12H16NOClS QHTQREMOGMZHJV-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {89.03883: 'Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} 258.0717 7.094566 6489 CCN(C(=O)SCc1ccc(cc1)Cl)CC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Triflumuron C15H10N2O3ClF3 XAIPTRIXGHTTNT-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {113.01541: 'Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 129.01042: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.011: 'Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True', 138.99484: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 156.02116: 'Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True'} 359.0412 6.978649 5946 O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Propham C10H13NO2 VXPLXMJHHKHSOA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 13 {91.05442: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04929: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 106.02882: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 109.02843: 'Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 124.03935: 'Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2', 134.0237: 'Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2'} 180.1022 6.134321 3629 CC(OC(=Nc1ccccc1)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Propoxur C11H15NO3 ISRUGXGCCGIOQO-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True', 153.09126: 'Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True', 168.06589: 'Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True', 210.11256: 'Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True'} 210.1129 3.894733 1562 CN=C(Oc1ccccc1OC(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Neburon C12H16N2OCl2 CCGPUGMWYLICGL-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {114.09161: 'Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO', 123.99487: 'Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 125.00258: 'Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False', 127.01831: 'Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False', 132.96072: 'Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2', 159.97182: 'Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True', 161.98734: 'Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True', 172.9666: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 187.96652: 'Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True'} 275.0721 6.834164 4942 CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pirimicarb C11H18N4O2 YFGYUFNIOHWBOB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True', 123.0557: 'Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True', 137.07117: 'Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O', 139.08681: 'Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O', 150.10287: 'Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True', 166.09756: 'Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 168.11327: 'Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True', 180.11363: 'Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O', 182.12914: 'Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O', 195.16029: 'Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4'} 239.1508 2.886323 1410 CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Promecarb C12H17NO2 DTAPQAJKAFRNJB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True', 151.1118: 'Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True', 208.13309: 'Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True'} 208.1339 5.65392 3089 CN=C(Oc1cc(C)cc(c1)C(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ametryn C9H17N5S RQVYBGPQFYCBGX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 113.08218: 'Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 140.09331: 'Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True', 144.05919: 'Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 184.06534: 'Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 228.12772: 'Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True'} 228.1282 4.38309 2984 CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Azoxystrobin C22H17N3O5 WFDXOXNFNRHQEC-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 46 {120.04499: 'Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True', 129.04543: 'Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2', 130.0406: 'Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3', 133.05293: 'Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO', 134.06076: 'Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO', 141.04556: 'Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2', 143.06114: 'Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2', 145.02927: 'Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2', 145.0527: 'Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False', 155.06116: 'Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2', 156.04523: 'Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO', 169.04019: 'Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True', 172.03992: 'Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True', 177.05542: 'Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True', 182.0724: 'Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O', 183.05617: 'Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True', 199.05089: 'Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True', 200.03506: 'Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True', 201.06636: 'Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True', 210.0668: 'Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O', 211.05078: 'Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2', 216.06657: 'Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True', 272.0834: 'Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O', 273.06769: 'Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2', 273.0907: 'Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2', 275.08304: 'Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2', 287.08322: 'Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2', 288.06744: 'Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3', 300.07855: 'Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2', 301.08551: 'Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False', 312.07855: 'Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2', 315.10245: 'Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3', 316.10916: 'Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True', 328.07382: 'Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3', 329.08087: 'Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False', 344.10461: 'Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True', 372.10004: 'Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4'} 404.1249 6.9269 7002 COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Benalaxyl C20H23NO3 CJPQIRJHIZUAQP-INIZCTEOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 122.09673: 'Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True'} 326.1756 7.079875 7850 COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Boscalid C18H12N2OCl2 WYEMLYFITZORAB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 27 {96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 111.99506: 'Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True', 114.01087: 'Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True', 130.00558: 'Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO', 139.99011: 'Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 228.08148: 'Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N', 230.03716: 'Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN', 243.09259: 'Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2', 253.07672: 'Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True', 264.05807: 'Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN', 271.08762: 'Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True', 279.0686: 'Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2', 289.05276: 'Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True', 305.04871: 'Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O', 307.06335: 'Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True'} 343.0408 6.811709 6328 Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Carbetamide C12H16N2O3 AMRQXHFXNZFDCH-VIFPVBQESA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {85.07622: 'Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2', 100.07591: 'Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True', 118.08654: 'Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True', 144.06567: 'Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3', 164.0705: 'Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True', 192.0659: 'Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3', 237.12401: 'Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True'} 237.1238 3.923062 2756 CCN=C(C(OC(=Nc1ccccc1)O)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Carfentrazone ethyl C15H14N3O3Cl2F3 MLKCGVHIFJBRCD-JTQLQIEISA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 75 {87.03558: 'Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True', 92.03108: 'Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 140.99028: 'Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True', 168.00159: 'Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2', 168.98535: 'Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3', 169.00954: 'Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2', 169.99326: 'Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN', 176.0387: 'Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3', 176.96758: 'Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2', 183.0123: 'Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 186.01216: 'Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True', 194.98845: 'Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2', 195.99637: 'Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3', 197.00471: 'Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3', 201.9623: 'Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True', 203.97847: 'Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True', 204.96245: 'Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3', 206.02895: 'Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3', 207.03662: 'Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O', 209.02803: 'Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2', 209.99982: 'Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False', 211.00719: 'Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True', 212.01517: 'Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False', 213.00288: 'Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2', 214.01096: 'Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2', 215.02534: 'Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2', 220.9915: 'Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O', 221.97609: 'Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3', 222.00006: 'Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False', 223.00748: 'Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2', 226.03568: 'Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3', 227.98999: 'Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3', 228.9734: 'Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2', 228.99759: 'Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O', 229.9576: 'Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True', 230.96507: 'Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False', 231.97353: 'Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True', 232.98094: 'Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False', 233.00957: 'Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2', 233.99303: 'Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO', 236.01566: 'Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3', 239.00291: 'Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3', 240.99757: 'Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O', 242.00581: 'Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3', 246.98367: 'Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True', 248.98016: 'Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O', 248.9865: 'Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2', 249.9944: 'Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O', 251.02658: 'Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3', 252.03403: 'Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N', 256.96869: 'Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2', 257.95212: 'Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True', 258.96021: 'Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False', 261.00433: 'Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True', 268.00449: 'Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2', 268.99277: 'Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO', 270.00082: 'Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O', 270.98462: 'Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True', 274.97897: 'Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True', 276.97476: 'Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2', 280.02945: 'Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True', 282.0246: 'Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN', 284.96323: 'Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2', 288.01102: 'Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True', 290.03122: 'Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True', 298.97946: 'Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True', 302.03137: 'Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True', 303.0383: 'Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False', 316.00662: 'Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3', 318.00153: 'Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True', 320.04153: 'Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO', 338.00775: 'Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True', 345.99677: 'Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True'} 412.045 6.898515 6914 CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Chlorantraniliprole C18H14N5O2BrCl2 PSOVNZZNOMJUBI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {283.92297: 'Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True', 450.93774: 'Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True', 463.96796: 'Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True', 481.97949: 'Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True'} 481.9785 6.589343 5260 CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Clofentezine C14H8N4Cl2 UXADOQPNKNTIHB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 102.03414: 'Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True', 138.01057: 'Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True'} 303.0207 7.397017 9818 Clc1ccccc1c1nnc(nn1)c1ccccc1Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyprodinil C14H15N3 HAORKNGNJCEJBX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 68 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 92.06236: 'Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False', 108.08108: 'Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True', 123.09197: 'Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 133.07642: 'Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 144.05594: 'Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.07616: 'Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.0838: 'Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True', 165.06998: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.06058: 'Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 185.10789: 'Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True', 193.07642: 'Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2', 196.08698: 'Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 209.10754: 'Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2', 210.10275: 'Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True', 224.1181: 'Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3', 226.13422: 'Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True'} 226.1346 6.669806 5584 Cc1nc(Nc2ccccc2)nc(c1)C1CC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyromazine_1 C6H10N6 LVQDKIWDGQRHTE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {85.05116: 'Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True', 108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 125.08251: 'Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} 167.1043 0.7250975 614 N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyromazine_2 C6H10N6 LVQDKIWDGQRHTE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {108.05576: 'Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True', 110.0462: 'Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True', 112.06189: 'Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True', 125.08213: 'Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True', 127.07288: 'Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True', 139.07271: 'Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True', 150.0777: 'Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True', 151.07292: 'Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True', 167.10403: 'Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True'} 167.1043 1.057777 946 N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dimoxystrobin C19H22N2O3 WXUZAHCNPWONDH-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 25 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.06523: 'Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True', 148.07639: 'Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True', 148.11266: 'Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True', 178.0778: 'Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 193.10162: 'Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13', 194.09711: 'Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N', 195.10469: 'Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N', 221.09647: 'Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O', 222.09152: 'Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO'} 327.1716 7.042906 7508 CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenazaquin C20H22N2O DMYHGDXADUDKCQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 14 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 121.10135: 'Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True', 146.10915: 'Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False', 147.05551: 'Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True', 161.13255: 'Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True'} 307.1813 7.977267 11226 CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenhexamid C14H17NO2Cl2 VDLGAVXLJYLFDH-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {95.01299: 'Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2', 97.10134: 'Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True', 142.00574: 'Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True', 143.0134: 'Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False', 177.98218: 'Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True', 302.0708: 'Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True'} 302.0717 6.679342 5614 OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenpyroximate C24H27N3O4 YYJNOYZRYGDPNH-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 90 {91.04206: 'Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 95.06073: 'Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True', 96.06861: 'Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.02439: 'Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O', 107.04966: 'Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True', 109.04004: 'Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True', 111.05566: 'Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True', 113.07121: 'Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 121.07632: 'Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2', 122.07175: 'Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 124.05084: 'Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.06102: 'Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True', 135.04469: 'Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True', 136.05099: 'Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True', 138.06671: 'Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True', 139.0507: 'Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.0657: 'Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 143.07355: 'Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N', 144.0448: 'Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True', 144.06847: 'Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0527: 'Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False', 145.06537: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True', 145.07661: 'Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True', 146.08401: 'Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2', 155.04976: 'Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.0614: 'Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3', 157.0762: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 158.06033: 'Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2', 159.06828: 'Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2', 160.07613: 'Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True', 169.07677: 'Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2', 170.06049: 'Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True', 171.05582: 'Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True', 171.09184: 'Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2', 172.07626: 'Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True', 172.08717: 'Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3', 173.07166: 'Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True', 174.07939: 'Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False', 174.10281: 'Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3', 183.0555: 'Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True', 186.05576: 'Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True', 186.10275: 'Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3', 187.08711: 'Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True', 188.08208: 'Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True', 188.09454: 'Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False', 189.10245: 'Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True', 197.0715: 'Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O', 199.08707: 'Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True', 200.08215: 'Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True', 201.10309: 'Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True', 202.09793: 'Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True', 214.09836: 'Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True', 230.09335: 'Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True', 366.14682: 'Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4'} 422.2081 7.825895 10879 Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Flonicamid C9H6N3OF3 RLQJEEJISHYWON-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {98.04052: 'Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN', 101.01998: 'Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2', 126.03515: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 128.0309: 'Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True', 135.03584: 'Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2', 140.03102: 'Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True', 144.02579: 'Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO', 146.02148: 'Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True', 148.03722: 'Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True', 153.04604: 'Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O', 155.04199: 'Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True', 156.02586: 'Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True', 164.03217: 'Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO', 174.01654: 'Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO', 175.0481: 'Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True', 176.0318: 'Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True', 183.0369: 'Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True', 203.04269: 'Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True'} 230.054 1.603478 1609 N#CCN=C(c1cnccc1C(F)(F)F)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fluoxastrobin C21H16N4O5ClF UFEODZBUAFNAEU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 85 {90.03426: 'Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N', 93.0339: 'Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 106.02911: 'Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.05279: 'Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2', 119.03689: 'Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False', 120.04464: 'Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 122.04026: 'Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True', 129.04503: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 130.02905: 'Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 134.04034: 'Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN', 138.011: 'Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00627: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 144.03229: 'Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False', 145.04005: 'Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True', 150.03526: 'Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True', 151.00616: 'Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2', 154.04019: 'Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3', 157.04028: 'Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True', 159.036: 'Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2', 160.02722: 'Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O', 161.03488: 'Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2', 162.03548: 'Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True', 162.04268: 'Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O', 162.0554: 'Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True', 163.00633: 'Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2', 163.05046: 'Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2', 164.03441: 'Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3', 168.00159: 'Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN', 170.03549: 'Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O', 175.03069: 'Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True', 176.0387: 'Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False', 178.02998: 'Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2', 179.00104: 'Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O', 183.99632: 'Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True', 188.03847: 'Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False', 189.04591: 'Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True', 191.02574: 'Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO', 202.04166: 'Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN', 205.04123: 'Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True', 205.06093: 'Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True', 214.00674: 'Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True', 214.0412: 'Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O', 216.05721: 'Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN', 218.03612: 'Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2', 223.00748: 'Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True', 223.9912: 'Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True', 225.05933: 'Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2', 228.04449: 'Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO', 229.02827: 'Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False', 230.03622: 'Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True', 240.04454: 'Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO', 241.05283: 'Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2', 244.05261: 'Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True', 246.0312: 'Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True', 251.06181: 'Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O', 252.06947: 'Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3', 255.03178: 'Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O', 257.04721: 'Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True', 266.01273: 'Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2', 274.06223: 'Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True', 277.06509: 'Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4', 278.07285: 'Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN', 279.05734: 'Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True', 280.06467: 'Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False', 304.0531: 'Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True', 306.0679: 'Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True', 313.04251: 'Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2', 315.03339: 'Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True', 318.06851: 'Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO', 331.0636: 'Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True', 340.02972: 'Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True', 342.04449: 'Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True', 367.03973: 'Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True', 383.03424: 'Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True'} 459.0882 7.061409 7721 CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Flutolanil C17H16NO2F3 PTCGDEVVHUXTMP-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 130.02905: 'Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO', 145.02599: 'Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 173.02094: 'Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O', 194.0601: 'Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True', 214.06641: 'Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO', 222.05511: 'Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2', 242.06139: 'Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2', 262.06796: 'Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True'} 324.1214 6.193638 3979 CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Furalaxyl C17H19NO4 CIEXPHRYOLIQQD-ZDUSSCGKSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 1 {95.01299: 'Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True'} 302.1392 6.193638 3970 COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Imazalil C14H14N2OCl2 PZBPKYOVPCNPJY-AWEZNQCLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 17 {102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 109.0761: 'Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2', 122.99966: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.0703: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 186.97179: 'Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 200.98682: 'Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True', 255.00883: 'Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True'} 297.0566 3.913752 2732 C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Imidacloprid C9H10N5O2Cl YWTYJOPNNQFBPC-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 36 {99.05553: 'Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True', 106.06546: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True', 113.00283: 'Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True', 120.05593: 'Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True', 127.01869: 'Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False', 128.02625: 'Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True', 132.05562: 'Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3', 133.076: 'Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True', 134.07159: 'Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3', 141.02173: 'Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True', 146.0717: 'Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True', 147.06651: 'Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4', 148.08702: 'Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True', 159.06667: 'Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4', 166.01717: 'Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True', 167.03738: 'Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True', 173.08266: 'Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True', 175.09782: 'Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True', 180.03256: 'Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True', 181.02791: 'Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True', 191.09306: 'Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O', 194.04849: 'Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True', 209.05885: 'Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True'} 256.0602 3.079668 2109 O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mandipropamid C23H22NO4Cl KWLVWJPJKJMCSH-JOCHJYFZSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {204.10207: 'Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True', 328.11053: 'Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True', 356.10495: 'Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True', 412.13226: 'Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True'} 412.1314 6.964275 7168 C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mepanipyrim C14H13N3 CIFWZNRJIBNXRE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 102 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False', 91.05441: 'Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 94.06544: 'Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False', 106.06546: 'Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 107.07314: 'Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True', 121.07632: 'Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.04503: 'Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 130.04021: 'Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 146.0717: 'Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 157.0762: 'Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 167.06058: 'Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True', 168.06824: 'Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False', 168.08109: 'Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N', 169.07619: 'Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True', 170.0968: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 178.06569: 'Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N', 179.06082: 'Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2', 180.08119: 'Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False', 182.09682: 'Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N', 183.09206: 'Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True', 184.08746: 'Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 184.09952: 'Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False', 190.06572: 'Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N', 191.06046: 'Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2', 193.07642: 'Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True', 194.0717: 'Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True', 195.09225: 'Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True', 197.10789: 'Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True', 205.07669: 'Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2', 207.0918: 'Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2', 208.08714: 'Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True', 222.10307: 'Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3', 224.119: 'Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True'} 224.1185 6.936112 7089 CC#Cc1nc(Nc2ccccc2)nc(c1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Dinotefuran C7H14N4O3 YKBZOVFACRVRJN-ZCFIWIBFSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 13 {100.0872: 'Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True', 112.08705: 'Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True', 114.10273: 'Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True', 128.11842: 'Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True', 203.11415: 'Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True'} 203.1141 1.502809 1471 CN=C(NN(=O)=O)NCC1COCC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Metaflumizone C24H16N4O2F6 MIFOMMKAVSCNKQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 33 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 110.06045: 'Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True', 116.0497: 'Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True', 128.04958: 'Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True', 159.04192: 'Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True', 171.04201: 'Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True', 174.05289: 'Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True', 176.03242: 'Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True', 177.04025: 'Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False', 178.04784: 'Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True', 190.065: 'Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N', 191.07323: 'Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4', 204.02695: 'Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2', 219.09236: 'Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True', 220.05638: 'Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO', 221.05324: 'Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True', 233.05731: 'Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3', 238.06659: 'Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO', 240.06252: 'Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO', 245.07082: 'Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O', 247.06392: 'Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2', 247.06705: 'Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2', 260.0687: 'Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True', 267.07318: 'Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True', 273.06406: 'Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O', 273.07617: 'Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True', 287.07932: 'Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True', 330.08609: 'Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True'} 507.1251 7.19479 8648 N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Metalaxyl C15H21NO4 ZQEIXNIJLIKNTD-LBPRGKRZSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 24 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.06991: 'Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True', 117.0574: 'Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True', 121.08883: 'Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.08881: 'Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False', 146.09682: 'Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True', 148.11217: 'Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 162.12798: 'Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N', 164.10716: 'Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True', 192.13879: 'Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True', 220.13348: 'Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True'} 280.1547 5.550616 3592 COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Myclobutanil C15H17N4Cl HZJKXKUJVSEEFU-HNNXBMFYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 18 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 115.05431: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06212: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 128.04958: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 130.06528: 'Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.0106: 'Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 164.02652: 'Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True', 166.04185: 'Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True', 175.03131: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 178.04208: 'Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True'} 289.1221 6.259462 4181 CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Oxadixyl C14H18N2O4 UWVQIROCRJWDKL-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {102.05517: 'Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 160.07613: 'Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True', 192.10234: 'Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True', 219.11325: 'Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True', 279.13367: 'Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True'} 279.1344 4.402048 3029 COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Prochloraz C15H16N3O2Cl3 TVLSRXXIMLFWEO-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {265.95453: 'Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True', 308.00125: 'Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True', 376.03964: 'Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True'} 376.0388 7.089308 7968 CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Prometon_1 C10H19N5O ISEUFVQQFVOBCY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} 226.1667 3.185351 2214 COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Prometon_2 C10H19N5O ISEUFVQQFVOBCY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 97.03974: 'Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} 226.1663 3.288845 2376 COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pymetrozine C10H11N5O QHMTXANCGGJZRX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 2 {96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 105.04506: 'Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True'} 218.1044 1.373368 1328 CC1=NN=C(N(C1)N=Cc1cccnc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pyracarbolid C13H15NO2 YPCALTGLHFLNGA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True', 97.02871: 'Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True', 97.06489: 'Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 125.05998: 'Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2'} 218.1182 4.72542 3243 OC(=Nc1ccccc1)C1=C(C)OCCC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pyrimethanil C12H13N3 ZLIBICFPKPWGIZ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 43 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.06065: 'Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.0497: 'Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N', 117.0574: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 118.05279: 'Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.06059: 'Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.06062: 'Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 139.05466: 'Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7', 140.0497: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 142.06525: 'Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N', 143.06068: 'Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True', 143.07307: 'Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N', 154.06532: 'Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N', 155.06065: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06825: 'Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False', 156.08081: 'Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N', 158.08434: 'Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False', 158.0966: 'Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N', 159.09198: 'Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True', 166.06538: 'Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N', 168.06824: 'Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False', 173.10771: 'Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True', 181.07629: 'Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2', 182.08427: 'Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2', 183.09206: 'Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2', 184.08679: 'Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True', 198.10313: 'Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3', 200.11862: 'Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True'} 200.1186 5.598423 3684 Cc1cc(C)nc(n1)Nc1ccccc1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pyriproxyfen C20H19NO3 NHDHVHZZCFYRSB-INIZCTEOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 21 {91.05465: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06531: 'Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True', 134.07285: 'Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 153.07043: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 157.06509: 'Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 185.05991: 'Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True', 194.07315: 'Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O', 199.07576: 'Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True'} 322.1441 7.483148 10159 CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mepronil C17H19NO2 BCTQJXQXJVLSIG-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 8 {91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True', 108.0449: 'Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 119.04979: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 136.03949: 'Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True'} 270.1492 6.63015 5448 CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spiroxamine_2 C18H35NO2 PUYXTUJWRLOUCW-PQUAAJSLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} 298.2747 4.628222 3190 CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Tebufenpyrad C18H24N3OCl ZZYSLNWGKKDOML-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 17 {90.01088: 'Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 117.02172: 'Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True', 130.02946: 'Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False', 131.08559: 'Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.05318: 'Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True', 145.10149: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11679: 'Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 171.03239: 'Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True', 188.05853: 'Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True', 200.05861: 'Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True', 334.16821: 'Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True'} 334.1692 7.223254 8797 CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Terbumeton_1 C10H19N5O BCQMBFHBDZVHKU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True'} 226.1667 3.185351 2214 CCN=c1nc([nH]c(n1)OC)NC(C)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Terbumeton_2 C10H19N5O BCQMBFHBDZVHKU-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True'} 226.1663 3.288845 2376 CCN=c1nc([nH]c(n1)OC)NC(C)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Triadimefon C14H16N3O2Cl WURBVZBTWMNKQT-ZDUSSCGKSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 34 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03366: 'Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 94.04145: 'Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 103.03109: 'Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 109.0651: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 110.03504: 'Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True', 110.99978: 'Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True', 111.04436: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 120.05734: 'Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O', 121.03985: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 125.01533: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 126.99488: 'Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True', 127.03099: 'Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl', 129.01041: 'Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 141.0105: 'Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True', 146.07265: 'Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 155.02592: 'Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO', 159.02092: 'Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 175.07544: 'Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2', 190.09877: 'Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False', 197.073: 'Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO'} 294.101 6.495691 4753 O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Trifloxystrobin C20H19N2O4F3 ONCZDRURRATYFI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 20 {89.03905: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 91.05465: 'Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 105.07049: 'Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9', 116.05004: 'Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True', 117.05774: 'Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 130.06567: 'Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N', 131.07352: 'Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N', 132.04504: 'Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True', 132.08128: 'Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N', 134.06033: 'Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True', 145.02644: 'Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True', 146.06033: 'Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True', 147.06844: 'Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False', 163.03706: 'Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O', 173.03255: 'Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2', 186.05302: 'Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True', 206.08214: 'Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True'} 409.1378 7.117416 8085 CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Zoxamide C14H16Cl3NO2 SOUGWDPPRBKJEX-AWEZNQCLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {122.99966: 'Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 158.97681: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True', 160.99211: 'Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True', 176.98717: 'Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True', 186.97179: 'Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O', 203.99802: 'Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True'} 336.0327 7.042906 7511 CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Quinoxyfen C15H8NOCl2F WRPIRSINYZBGPK-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 28 {113.04024: 'Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True', 123.00003: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 133.05254: 'Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO', 150.01109: 'Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN', 162.01112: 'Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True', 168.02145: 'Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO', 183.97221: 'Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N', 184.97952: 'Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO', 196.98022: 'Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False', 210.0717: 'Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN', 213.98238: 'Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True', 217.02182: 'Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF', 219.02536: 'Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO', 238.06659: 'Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True', 244.03317: 'Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN', 254.03786: 'Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True', 272.02798: 'Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True', 280.00934: 'Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN', 287.99789: 'Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True', 308.00415: 'Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True'} 308.0046 7.693292 10658 Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Rotenone C23H22O6 JUVIOZPCNVVQFO-NDXORKPFSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 118 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 94.04169: 'Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False', 95.04953: 'Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True', 96.05724: 'Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.0702: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.04936: 'Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 108.05726: 'Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False', 109.0651: 'Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True', 115.05464: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 118.04178: 'Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False', 119.04944: 'Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 121.06523: 'Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True', 122.03665: 'Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False', 123.04434: 'Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True', 124.05232: 'Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False', 125.05998: 'Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.04935: 'Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O', 132.05725: 'Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O', 133.02864: 'Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 135.04427: 'Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.05228: 'Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False', 137.05997: 'Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True', 139.07579: 'Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True', 145.0649: 'Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True', 147.04451: 'Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True', 147.08089: 'Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True', 148.0522: 'Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False', 149.02341: 'Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True', 149.06003: 'Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True', 150.06783: 'Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2', 151.03905: 'Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True', 151.07541: 'Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2', 152.04688: 'Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False', 153.05467: 'Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True', 155.0705: 'Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True', 155.08604: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.06509: 'Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True', 157.10156: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 159.0446: 'Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True', 160.05222: 'Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False', 161.02338: 'Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True', 161.09631: 'Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False', 163.03929: 'Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True', 163.07561: 'Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True', 164.04738: 'Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False', 165.05518: 'Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True', 165.09103: 'Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True', 167.03391: 'Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4', 167.07042: 'Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True', 169.06497: 'Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True', 171.0444: 'Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True', 171.08104: 'Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True', 173.06004: 'Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True', 174.06767: 'Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False', 175.03938: 'Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True', 175.07544: 'Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True', 176.04684: 'Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False', 177.05479: 'Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True', 178.0625: 'Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False', 179.07047: 'Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True', 181.04948: 'Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4', 183.08076: 'Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O', 185.05991: 'Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True', 185.09641: 'Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O', 187.03905: 'Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True', 189.05499: 'Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True', 189.09126: 'Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True', 191.07039: 'Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True', 193.04977: 'Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True', 193.0865: 'Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True', 195.08057: 'Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O', 197.05963: 'Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True', 198.06796: 'Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False', 199.07576: 'Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True', 201.09085: 'Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True', 203.07065: 'Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True', 205.0499: 'Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True', 211.07547: 'Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True', 213.05545: 'Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True', 213.09134: 'Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True', 219.06538: 'Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True', 223.07542: 'Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True', 226.06303: 'Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False', 229.08595: 'Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True', 241.08595: 'Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True', 309.07611: 'Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True', 319.09708: 'Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4', 321.11215: 'Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4', 331.09756: 'Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True', 333.11328: 'Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True', 335.12769: 'Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True', 337.1073: 'Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True', 347.091: 'Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True', 349.10764: 'Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True', 377.13797: 'Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True'} 395.1498 7.674882 10564 COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Secbumeton_1 C10H19N5O ZJMZZNVGNSWOOM-ZETCQYMHSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True'} 226.1667 3.185351 2214 CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Secbumeton_2 C10H19N5O ZJMZZNVGNSWOOM-ZETCQYMHSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 85.07622: 'Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True', 86.03511: 'Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 97.03974: 'Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True', 99.06665: 'Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4', 100.05066: 'Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True', 114.06643: 'Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 125.0461: 'Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True', 127.09787: 'Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True', 128.08185: 'Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 142.07253: 'Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True', 153.07755: 'Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True', 168.0881: 'Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True', 170.10394: 'Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True', 184.11964: 'Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True', 226.16615: 'Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True'} 226.1663 3.288845 2376 CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spiroxamine_1 C18H35NO2 PUYXTUJWRLOUCW-PQUAAJSLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {100.11219: 'Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True', 126.12786: 'Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True', 144.13857: 'Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True'} 298.2746 4.508498 3100 CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Acibenzolar-S-methyl C8H6N2OS2 UELITFHSCLAHKR-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 19 {90.96726: 'Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 104.02592: 'Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False', 105.04505: 'Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True', 106.99528: 'Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True', 109.0107: 'Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 111.02646: 'Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True', 121.01091: 'Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S', 134.99037: 'Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True', 152.98305: 'Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2', 210.99977: 'Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True'} 210.9997 7.209623 6504 CSC(=O)c1cccc2c1snn2 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Bupirimate C13H24N4O3S DSKJPMWIHSOYEA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 55 {86.07153: 'Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.04461: 'Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO', 96.08099: 'Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 107.07314: 'Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N', 108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O', 123.09197: 'Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True', 136.0872: 'Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True', 138.06628: 'Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True', 138.10286: 'Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True', 139.12334: 'Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 148.08701: 'Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True', 151.12326: 'Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 164.08234: 'Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True', 179.12965: 'Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4', 180.11362: 'Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True', 180.14995: 'Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 191.11787: 'Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True', 192.14951: 'Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 194.12903: 'Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True', 208.14435: 'Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True', 209.17653: 'Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True', 224.17574: 'Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O', 237.20732: 'Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4', 272.10626: 'Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True'} 317.1649 6.076324 3267 CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Buprofezin C16H23N3OS PRLVTUNWOQKEAI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {86.06017: 'Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.03746: 'Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True', 102.99629: 'Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS', 106.06516: 'Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True', 145.04333: 'Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True', 208.05412: 'Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True'} 306.1638 7.028851 5627 CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Carboxin C12H13NO2S GYSSRZJIHXQEHQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 21 {86.99005: 'Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True', 89.00569: 'Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True', 92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 93.0575: 'Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True', 99.02643: 'Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True', 104.04956: 'Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True', 115.02152: 'Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True', 120.04463: 'Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True', 124.02155: 'Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 132.04463: 'Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True', 138.03711: 'Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS', 143.01614: 'Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S', 146.06033: 'Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True', 148.02174: 'Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True', 162.03714: 'Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True', 166.03207: 'Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True'} 236.0745 5.514598 2650 OC(=Nc1ccccc1)C1=C(C)OCCS1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Clethodim_1 C17H26NO3ClS SILSDTWXNBZOGF-KUZBFYBWSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 93 {89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.0575: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.0856: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06516: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.05498: 'Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 117.06997: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06519: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.04463: 'Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06487: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 123.04433: 'Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True', 124.03934: 'Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 128.06201: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 131.0731: 'Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N', 131.08559: 'Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08049: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.03949: 'Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True', 136.07568: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05496: 'Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 144.08099: 'Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09634: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04402: 'Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.05499: 'Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 150.12804: 'Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N', 152.07053: 'Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 160.07613: 'Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO', 160.11201: 'Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.0554: 'Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2', 162.0914: 'Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO', 163.06274: 'Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 178.08673: 'Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 180.08443: 'Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} 360.1401 6.687163 4128 CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Clethodim_2 C17H26NO3ClS SILSDTWXNBZOGF-KUZBFYBWSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 68 {89.0422: 'Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.05774: 'Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N', 93.07027: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 94.06543: 'Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N', 95.04953: 'Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11', 96.04461: 'Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True', 98.06032: 'Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True', 103.05467: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 106.06545: 'Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N', 107.04936: 'Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O', 107.08593: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 108.0446: 'Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True', 108.08108: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.0651: 'Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True', 117.07031: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 119.04944: 'Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O', 119.0857: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 122.06016: 'Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True', 122.09673: 'Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N', 124.07605: 'Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True', 127.02138: 'Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True', 133.10155: 'Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13', 134.06033: 'Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO', 134.09659: 'Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N', 135.08092: 'Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O', 136.07613: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 136.11234: 'Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N', 137.05997: 'Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True', 138.05539: 'Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True', 138.09154: 'Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO', 146.06033: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 146.09682: 'Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N', 147.04449: 'Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False', 147.06795: 'Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO', 147.08089: 'Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O', 148.0759: 'Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO', 149.06003: 'Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True', 150.09151: 'Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO', 152.07103: 'Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False', 161.09631: 'Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O', 162.09196: 'Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO', 163.06331: 'Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False', 164.07106: 'Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True', 164.10716: 'Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO', 166.08664: 'Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True', 166.12283: 'Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO', 167.09418: 'Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False', 177.07883: 'Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False', 178.12309: 'Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO', 179.09425: 'Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False', 180.10194: 'Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True', 190.1227: 'Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO', 192.10233: 'Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2', 206.11787: 'Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True', 208.13387: 'Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True', 212.11047: 'Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS', 240.10542: 'Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True'} 360.1401 7.277172 7016 CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Clothianidin C6H8N5O2ClS PGOOBECODWQEAB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {113.01702: 'Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True', 131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 146.97801: 'Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True', 169.05435: 'Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS', 203.01552: 'Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True', 206.01546: 'Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS', 250.01668: 'Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True'} 250.0162 2.767634 1358 CN=C(NN(=O)=O)NCc1cnc(s1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyazofamid C13H13N4O2ClS YXKMMRDKEKCERS-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 14 {108.01175: 'Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True', 216.03249: 'Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True', 218.0482: 'Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True', 225.11369: 'Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4', 233.06017: 'Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4', 251.07034: 'Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O', 261.09036: 'Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4', 325.052: 'Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True'} 325.0526 6.824718 4651 N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ethiprole C13H9N4OCl2F3S FNELVJVBIYMIMC-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 11 {212.94865: 'Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 227.9595: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 254.9706: 'Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 263.97287: 'Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O', 271.93167: 'Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS', 288.95517: 'Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True', 288.96835: 'Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O', 323.93817: 'Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S', 350.94952: 'Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False'} 396.991 5.828761 2873 N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ethofumesate C13H18O5S IRCMYGHHKLLGHV-GFCCVEGCSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {121.06523: 'Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O', 149.09618: 'Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True', 161.0601: 'Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True', 162.0676: 'Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False', 163.07561: 'Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True', 179.07047: 'Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True', 241.05281: 'Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True', 259.06424: 'Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True', 287.09497: 'Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True'} 287.0957 6.01901 3176 CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenamidone C17H17N3OS LMVPQMGRYSRMIW-KRWDZBQOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 23 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 104.04984: 'Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True', 118.05279: 'Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False', 120.081: 'Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO', 133.07642: 'Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2', 134.07159: 'Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3', 161.07108: 'Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True', 165.04834: 'Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True', 170.09679: 'Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N', 194.09637: 'Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N', 195.09152: 'Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2', 211.12321: 'Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2', 219.09235: 'Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2', 236.11884: 'Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True', 237.04855: 'Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S'} 312.1172 6.626915 4022 CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fipronil C12H4N4OCl2F6S ZOCSXAVNDGMNBV-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 44 {85.96982: 'Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True', 139.99144: 'Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True', 212.94781: 'Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True', 221.00912: 'Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True', 227.95949: 'Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True', 228.96689: 'Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False', 229.97443: 'Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True', 238.95135: 'Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False', 239.95872: 'Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True', 240.95441: 'Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True', 246.00426: 'Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True', 246.98785: 'Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O', 249.00337: 'Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O', 252.98164: 'Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S', 253.96179: 'Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False', 254.96948: 'Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True', 255.97771: 'Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False', 256.92007: 'Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S', 257.96988: 'Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S', 258.00436: 'Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True', 262.96518: 'Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S', 263.94986: 'Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS', 264.95398: 'Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True', 265.00839: 'Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O', 266.97012: 'Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True', 270.00439: 'Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True', 270.92358: 'Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS', 280.97632: 'Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS', 281.98138: 'Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True', 285.01489: 'Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True', 287.96118: 'Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS', 289.97687: 'Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS', 305.97165: 'Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS', 314.97189: 'Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S', 332.98279: 'Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True', 341.94772: 'Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True', 350.94775: 'Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True'} 436.9474 6.367518 3428 N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Flufenacet C14H13N3O2F4S IANUJLZYFUDJIH-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {124.05603: 'Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN', 152.0509: 'Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True', 152.08713: 'Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True', 194.09782: 'Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True', 364.07422: 'Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True'} 364.0744 6.476889 3663 Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Hexythiazox C17H21N2O2ClS XGWIJUOSCAQSSV-XHDPSFHLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 18 {115.0543: 'Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06212: 'Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 117.05739: 'Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N', 125.01533: 'Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 132.08089: 'Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 133.08878: 'Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N', 140.04968: 'Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N', 141.05769: 'Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 153.03435: 'Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O', 159.06828: 'Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO', 168.05769: 'Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True', 176.02615: 'Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True', 194.03688: 'Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True', 210.01369: 'Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True', 228.02509: 'Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True'} 353.1096 7.46046 7986 CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mefenacet C16H14N2O2S XIGAUIHYSDTJHW-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.07003: 'Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 105.05748: 'Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False', 118.06553: 'Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N', 120.081: 'Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N', 136.02161: 'Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True', 148.0759: 'Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True', 152.01669: 'Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True'} 299.0857 7.143147 6090 O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mesotrione C14H13NO7S KPUREKXXPHOJQT-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 21 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 94.02896: 'Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO', 95.01298: 'Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True', 104.01339: 'Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO', 107.0131: 'Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2', 108.02079: 'Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False', 111.04435: 'Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True', 119.01284: 'Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2', 122.02398: 'Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True', 136.03949: 'Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2', 154.97983: 'Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S', 166.0137: 'Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4', 170.00336: 'Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N', 182.0032: 'Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False', 214.06305: 'Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False', 216.00862: 'Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2', 227.99644: 'Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True', 260.02258: 'Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S', 275.03772: 'Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S', 293.04776: 'Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True'} 340.0492 4.438974 1880 O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Methoprotryne C11H21N5OS DDUIUBPJPOKOMV-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 103.03277: 'Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True', 108.05575: 'Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True', 150.07768: 'Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True', 152.09319: 'Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True', 156.03424: 'Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 170.04977: 'Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True', 198.08067: 'Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True', 212.09639: 'Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True', 230.10741: 'Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True', 240.1284: 'Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True'} 272.1545 4.953537 2365 COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Metribuzin C8H14N4OS FOXFZRUHNHCZPX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 62 {85.08886: 'Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False', 87.00137: 'Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True', 89.01718: 'Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2', 96.04461: 'Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True', 99.09205: 'Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True', 104.02791: 'Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True', 109.07641: 'Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06014: 'Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True', 114.03733: 'Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS', 114.99636: 'Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True', 117.01186: 'Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3', 125.07124: 'Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True', 125.0825: 'Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4', 126.10277: 'Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3', 131.03888: 'Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True', 139.03265: 'Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True', 139.09824: 'Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True', 141.04825: 'Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True', 143.06389: 'Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True', 145.05458: 'Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S', 153.07755: 'Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True', 154.04378: 'Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S', 155.06427: 'Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True', 156.05936: 'Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S', 157.04344: 'Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS', 157.05453: 'Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S', 168.02261: 'Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS', 170.07477: 'Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True', 171.05882: 'Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True', 171.07022: 'Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True', 182.03879: 'Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True', 184.05394: 'Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True', 187.10153: 'Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True', 215.09644: 'Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True'} 215.0965 4.458099 1932 CSc1nnc(c(=O)n1N)C(C)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Prometryne C10H19N5S AAEVYOVXGOFMJO-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True', 113.0825: 'Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True'} 242.1439 4.990861 2407 CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Pyridaben C19H25N2OClS DWFZBUWUXWZWKD-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {147.11726: 'Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 309.0834: 'Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True', 365.14478: 'Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True'} 365.1459 7.556859 8415 O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Simetryn C8H15N5S MGLWZSOBALDPEK-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05597: 'Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 124.08718: 'Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True', 166.10905: 'Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True', 214.11266: 'Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True'} 214.1124 3.75983 1608 CCN=c1nc(SC)[nH]c(=NCC)[nH]1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Sulfentrazone C11H10N4O3Cl2F2S OORLZFUTLGXMEF-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 48 {92.03084: 'Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True', 109.9793: 'Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN', 111.99506: 'Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN', 127.99009: 'Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO', 136.99023: 'Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2', 139.00583: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 145.95616: 'Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N', 146.00066: 'Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2', 146.96414: 'Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4', 149.04001: 'Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False', 155.00107: 'Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3', 157.95639: 'Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True', 163.96677: 'Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3', 172.96719: 'Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True', 173.95125: 'Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO', 173.97466: 'Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False', 175.96661: 'Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO', 178.01723: 'Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3', 180.03255: 'Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3', 182.01176: 'Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O', 186.98276: 'Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2', 190.97755: 'Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O', 198.94617: 'Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True', 200.96233: 'Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True', 212.00275: 'Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N', 213.9933: 'Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True', 218.9523: 'Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O', 221.02235: 'Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O', 222.03113: 'Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3', 223.03876: 'Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2', 226.96516: 'Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3', 232.00861: 'Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O', 245.96388: 'Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2', 246.97118: 'Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3', 256.99966: 'Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True', 258.00772: 'Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False', 271.01935: 'Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True', 273.035: 'Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True', 279.98544: 'Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True', 286.99054: 'Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True', 287.99789: 'Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False', 289.03033: 'Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2', 306.99692: 'Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True', 336.99271: 'Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True'} 386.99 4.825635 2110 Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Terbutryn C10H19N5S IROINLKCQGIITA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {85.05116: 'Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4', 91.03273: 'Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True', 96.05572: 'Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True', 102.03746: 'Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS', 110.04619: 'Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5', 110.0716: 'Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3', 113.0825: 'Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True', 116.0279: 'Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True', 138.07761: 'Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True', 144.05917: 'Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True', 158.04646: 'Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5', 158.04967: 'Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True', 186.08095: 'Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True', 200.09659: 'Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True'} 242.1439 4.990861 2407 CCN=c1nc([nH]c(n1)SC)NC(C)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Thiabendazole C10H7N3S WJCNZQLZVWNLKY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 7 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 158.07153: 'Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True', 170.07179: 'Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True', 175.03255: 'Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True', 202.04396: 'Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True'} 202.0437 2.44406 1232 c1scc(n1)c1nc2c([nH]1)cccc2 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Thiacloprid C10H9N4ClS HOKKPVIRMVDYPB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {90.03403: 'Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True', 91.04182: 'Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False', 98.99973: 'Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl', 126.01085: 'Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True'} 253.0315 4.159843 1685 N#CN=C1SCCN1Cc1ccc(nc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Thiamethoxam C8H10N5O3ClS NWWZPOKUUAIXIW-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {131.96729: 'Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True', 174.9729: 'Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True', 181.0547: 'Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S', 211.06477: 'Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True', 245.02655: 'Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True', 248.02554: 'Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S', 292.02722: 'Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True'} 292.0273 2.35524 1108 CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Tricyclazole C9H7N3S DQJCHOQLCLEDLL-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {92.0498: 'Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N', 109.01101: 'Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True', 119.06059: 'Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2', 129.04501: 'Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True', 130.04021: 'Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3', 136.02161: 'Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True', 137.01691: 'Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S', 163.03258: 'Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True', 190.04391: 'Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True'} 190.0439 5.514598 2638 Cc1cccc2c1n1cnnc1s2 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenarimol C17H12N2OCl2 NHOWDZOIZKMVAI-KRWDZBQOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 60 {129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 165.07053: 'Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9', 178.07843: 'Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 185.07138: 'Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True', 189.07033: 'Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9', 192.02161: 'Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True', 192.04518: 'Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False', 199.0313: 'Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 206.07339: 'Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN', 216.08105: 'Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N', 217.06558: 'Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O', 219.0323: 'Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 225.04663: 'Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True', 231.0923: 'Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 232.99239: 'Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True', 235.00783: 'Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True', 238.04195: 'Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True', 240.05751: 'Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True', 241.04176: 'Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True', 243.09258: 'Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True', 250.04214: 'Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True', 251.02657: 'Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO', 252.03401: 'Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False', 259.00827: 'Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True', 259.08661: 'Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True', 266.03717: 'Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True', 267.04504: 'Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False', 267.06848: 'Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True', 268.05276: 'Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True', 276.03445: 'Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True', 277.0527: 'Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True', 279.06857: 'Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True'} 331.0412 6.876775 2801 Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenbuconazole C19H17N4Cl RQDJADAKIFFEKQ-IBGZPJMESA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 9 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.062: 'Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl'} 337.1223 7.045859 3202 N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fluquinconazole C16H8N5OCl2F IJJVMEJXYNJXOJ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {108.02471: 'Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True', 123.99523: 'Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True', 126.03514: 'Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO', 158.97679: 'Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2', 163.03033: 'Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True', 181.04097: 'Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O', 243.01224: 'Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2', 244.01985: 'Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO', 251.97818: 'Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN', 272.01474: 'Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False', 278.98978: 'Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True', 279.97287: 'Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True', 306.98392: 'Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True', 313.02911: 'Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True', 331.97888: 'Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True', 349.00613: 'Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True'} 376.0173 7.093534 3422 Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Flutriafol C16H13N3OF2 JWUCHKBSVLQQCO-INIZCTEOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 11 {109.04492: 'Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True', 113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True', 137.03973: 'Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 194.05283: 'Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False', 195.06081: 'Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True', 215.0668: 'Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True'} 302.1111 5.240544 1408 Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fuberidazole C11H8N2O UYJUZNLFJAWNEZ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {92.0498: 'Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 118.05279: 'Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False', 119.06059: 'Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True', 128.04956: 'Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True', 129.05762: 'Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False', 130.06528: 'Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True', 131.06062: 'Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True', 156.06877: 'Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False', 157.07619: 'Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True', 185.0714: 'Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True'} 185.0715 2.456748 1202 c1coc(c1)c1nc2c([nH]1)cccc2 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyproconazole_1 C15H18N3OCl UFNOUKDBUJZYDE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} 292.122 6.138374 1619 CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Cyproconazole_2 C15H18N3OCl UFNOUKDBUJZYDE-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 4 {89.03882: 'Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2'} 292.1225 6.36811 1786 CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Diclobutrazol C15H19N3OCl2 URDNHJIVMYZFRT-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 11 {122.99965: 'Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97104: 'Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O', 186.97108: 'Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} 328.0983 6.830443 2657 Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Difenoconazole C19H17N3O3Cl2 BQYJATMQXGBDHF-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 13 {129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 181.06517: 'Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O', 187.03149: 'Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl', 215.02702: 'Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO', 216.03418: 'Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N', 223.00838: 'Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2', 251.0031: 'Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True', 264.98291: 'Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True'} 406.0727 7.351549 4342 CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Diniconazole C15H17N3OCl2 FBOUIAKEJMZPQG-CQSZACIVSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 52 {87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True', 123.00002: 'Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 143.08594: 'Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 148.08749: 'Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True', 153.07042: 'Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 165.01022: 'Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO', 166.0183: 'Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 170.97658: 'Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True', 172.95621: 'Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O', 172.96719: 'Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2', 172.99223: 'Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True', 175.0313: 'Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl', 179.02609: 'Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO', 180.03384: 'Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N', 182.07175: 'Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3', 182.97643: 'Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True', 185.98766: 'Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True', 189.0215: 'Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2', 189.04662: 'Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl', 190.02985: 'Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO', 191.02502: 'Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O', 193.04185: 'Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO', 196.99208: 'Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2', 203.03725: 'Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2', 203.06287: 'Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True', 205.01678: 'Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O', 207.0574: 'Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO', 216.03247: 'Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True', 217.0407: 'Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False', 230.04839: 'Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3', 234.04297: 'Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True', 240.0096: 'Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True', 252.00932: 'Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True', 264.0097: 'Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3', 270.01987: 'Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True', 278.02554: 'Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True'} 326.0832 6.999194 3119 Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Epoxiconazole C17H13N3OClF ZMYFCFLJBGAQRS-IAGOWNOFSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 12 {91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 101.03878: 'Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 113.04023: 'Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO', 119.04978: 'Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O', 121.04521: 'Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True', 123.02455: 'Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 129.04501: 'Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True'} 330.0806 6.999194 3124 Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Etaconazole C14H15N3O2Cl2 DWRKFAJEBUWTQM-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 10 {122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.01532: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True', 199.00793: 'Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2'} 328.0626 6.802904 2581 CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ethirimol C11H19N3O BBXXLROWFHWFQY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 32 {93.07027: 'Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True', 95.06072: 'Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True', 96.0446: 'Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True', 97.03999: 'Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True', 105.07019: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.07314: 'Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False', 109.0761: 'Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True', 110.06044: 'Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True', 110.0716: 'Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True', 110.09671: 'Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True', 112.11221: 'Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True', 114.06642: 'Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True', 120.081: 'Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True', 122.07138: 'Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True', 122.09672: 'Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True', 123.05569: 'Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True', 138.06627: 'Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True', 140.10709: 'Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True', 150.10286: 'Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True', 152.08211: 'Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True', 165.10242: 'Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True', 166.09755: 'Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True', 182.12912: 'Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True', 193.13402: 'Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True', 210.15997: 'Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True'} 210.1608 2.246086 1043 CCCCc1c(O)nc(=NCC)[nH]c1C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Hexaconazole C14H17N3OCl2 STMIIPIFODONDC-AWEZNQCLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 16 {115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 123.00002: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 125.0157: 'Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 139.00626: 'Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2', 146.97656: 'Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 153.01047: 'Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 170.97658: 'Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True', 174.97166: 'Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True', 188.98734: 'Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True'} 314.0833 6.793731 2543 CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Ipconazole C18H24N3OCl QTYCMDBMOLSEAM-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 18 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True', 116.06245: 'Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.03134: 'Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True'} 334.1694 7.112235 3476 CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Metconazole C17H22N3OCl XWPZUHJBOLQNMN-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 13 {95.08585: 'Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True', 107.08563: 'Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 163.0309: 'Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True'} 320.1538 7.017605 3161 OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Nuarimol C17H12N2OClF SAPGTCDSBGMXCD-KRWDZBQOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 59 {113.03991: 'Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO', 123.02419: 'Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True', 123.03554: 'Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2', 128.04956: 'Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N', 129.01041: 'Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO', 133.0451: 'Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True', 138.99483: 'Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True', 139.00581: 'Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2', 140.02657: 'Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN', 146.06032: 'Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO', 148.05606: 'Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 156.06824: 'Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2', 157.07619: 'Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2', 164.0265: 'Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True', 175.06673: 'Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True', 176.05058: 'Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True', 177.06996: 'Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9', 183.0555: 'Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True', 183.06081: 'Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True', 197.07671: 'Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True', 203.0621: 'Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True', 204.08092: 'Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N', 205.06487: 'Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O', 207.06059: 'Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True', 209.07669: 'Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True', 217.0218: 'Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True', 219.03754: 'Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True', 222.07198: 'Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True', 223.03162: 'Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True', 224.08748: 'Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True', 225.07111: 'Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True', 231.03761: 'Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True', 232.07594: 'Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO', 234.07179: 'Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True', 235.032: 'Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True', 235.05521: 'Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO', 236.06332: 'Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False', 243.03766: 'Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True', 250.06654: 'Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True', 251.07462: 'Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False', 251.0981: 'Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True', 252.08234: 'Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True', 260.06421: 'Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True', 261.08243: 'Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True', 263.09796: 'Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True', 270.04846: 'Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True'} 315.0705 6.452959 1883 Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Paclobutrazol C15H20N3OCl RMOGWMIKYWRTKW-UONOGXRCSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 22 {87.0807: 'Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True', 89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 103.05439: 'Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7', 113.0154: 'Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 137.01562: 'Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl'} 294.1362 6.358851 1764 OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Penconazole C13H15N3Cl2 WKBPZYKAUNRMKP-JTQLQIEISA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {102.04659: 'Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6', 122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.99223: 'Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True'} 284.0724 6.747501 2459 CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Propiconazole C15H17N3O2Cl2 STJLVHWMYQXCPB-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {122.99965: 'Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl', 158.97626: 'Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 172.9556: 'Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True', 186.97108: 'Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True', 190.96622: 'Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True'} 342.0777 6.999194 3131 CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Tebuconazole C16H22N3OCl PXMNMQRDXWABCY-INIZCTEOSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 103.05439: 'Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True', 115.0543: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 116.06211: 'Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 129.07021: 'Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9', 133.06488: 'Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O', 137.01562: 'Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl', 139.0309: 'Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True', 143.06068: 'Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2', 144.09352: 'Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12', 151.03107: 'Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True', 179.0621: 'Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl'} 308.1532 6.933391 2993 Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Tetraconazole C13H11N3OCl2F4 LQDARGUHUSPFNL-QMMMGPOBSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 6 {115.05463: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 149.01559: 'Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl', 150.02344: 'Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3', 158.97679: 'Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True', 176.96693: 'Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F', 184.99236: 'Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True'} 372.0302 6.434036 1845 Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Triflumizole C15H15N3OClF3 HSMVPDGQOIQYSR-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 2 {278.05542: 'Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True', 346.09351: 'Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True'} 346.094 6.821252 2640 CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Triticonazole C17H20N3OCl PPDBOQMNKNNODG-QGZVFWFLSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 59 {89.03882: 'Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 91.05464: 'Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 95.04953: 'Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True', 105.04505: 'Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2', 105.07019: 'Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True', 109.06509: 'Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True', 113.01572: 'Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True', 115.05463: 'Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True', 123.0806: 'Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True', 124.08866: 'Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False', 125.0157: 'Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True', 128.06239: 'Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False', 138.99483: 'Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO', 139.03134: 'Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True', 141.01048: 'Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO', 141.07028: 'Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9', 145.0649: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 149.01559: 'Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True', 151.03107: 'Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True', 153.06992: 'Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9', 155.06064: 'Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2', 155.07307: 'Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 162.97058: 'Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O', 163.0309: 'Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True', 165.04663: 'Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True', 165.06996: 'Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9', 167.08606: 'Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11', 174.97041: 'Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O', 175.0313: 'Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True', 177.04655: 'Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True', 181.10179: 'Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True', 189.04662: 'Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True', 190.04179: 'Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True', 191.06258: 'Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True'} 318.1369 6.793731 2549 OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spinetoram L C43H69NO10 KWVYSEWJJXXTEZ-GDMNSMANSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 21 {85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 101.06004: 'Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True', 183.11732: 'Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True', 211.11166: 'Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True', 213.09132: 'Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True'} 760.5021 6.970665 3229 CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Emamectin benzoate C49H75NO13 GCKZANITAMOIAR-XWVCPFKXSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 11 {95.04928: 'Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True', 98.06031: 'Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO', 108.08107: 'Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N', 109.10148: 'Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True', 114.0916: 'Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11', 123.11689: 'Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True', 126.09174: 'Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO', 140.10709: 'Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO', 158.11794: 'Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True'} 886.5328 6.999389 3373 CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Fenpropimorph C20H33NO RYAUSSKQMZRMAI-ALOPSCKCSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 14 {91.05441: 'Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True', 102.09142: 'Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True', 105.0699: 'Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9', 107.08563: 'Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11', 116.10709: 'Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True', 117.06997: 'Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True', 130.1226: 'Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True', 132.09351: 'Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False', 145.10147: 'Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13', 147.11678: 'Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True', 161.13254: 'Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True', 304.26379: 'Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True'} 304.2642 4.613603 1283 CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spirodiclofen C21H24O4Cl2 DTDSAWVUFPGDMX-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {313.03952: 'Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True', 411.11246: 'Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True'} 411.1127 7.279784 4501 CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spinosad C41H65NO10 SRJQTHAZUNRMPR-SFGMUSMWSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 24 {85.06505: 'Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True', 95.08585: 'Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True', 97.06514: 'Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True', 101.05976: 'Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True', 113.05991: 'Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True', 129.09106: 'Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 145.08598: 'Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True', 155.08551: 'Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 183.08075: 'Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True', 197.09599: 'Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True', 199.07574: 'Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2', 201.0916: 'Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True', 225.09103: 'Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True'} 732.4695 6.884336 2899 CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spirotetramat C21H27NO5 CLSVJBIHYWPGQY-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 25 {117.07031: 'Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True', 119.08569: 'Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True', 131.08598: 'Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True', 143.08594: 'Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True', 145.06535: 'Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True', 145.10147: 'Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True', 147.08087: 'Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True', 155.08603: 'Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11', 157.10155: 'Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13', 160.11253: 'Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True', 169.10155: 'Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13', 173.06003: 'Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True', 173.09608: 'Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O', 183.11732: 'Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15', 188.10699: 'Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True', 197.13313: 'Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17', 207.11739: 'Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15', 216.10236: 'Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True', 225.12729: 'Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O', 244.13345: 'Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True', 253.12317: 'Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2', 270.14972: 'Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True', 302.17508: 'Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True'} 374.1972 6.637813 1978 CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Spinetoram J C42H69NO10 GOENIMGKWNZVDA-RWGFPKGXSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 19 {87.04429: 'Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True', 95.04928: 'Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True', 97.06488: 'Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True', 98.09655: 'Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True', 99.04415: 'Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True', 99.08067: 'Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True', 115.0755: 'Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True', 124.11241: 'Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N', 125.05997: 'Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True', 127.07556: 'Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True', 142.12299: 'Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True', 157.08623: 'Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True', 157.10155: 'Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True', 160.13321: 'Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True', 171.11707: 'Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True', 199.11194: 'Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True', 203.10715: 'Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True', 217.12222: 'Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True'} 748.4996 6.875065 2785 CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Hydramethylnon C25H24N4F6 IQVNEKKDSLOHHK-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 48 {86.09703: 'Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N', 97.07668: 'Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2', 102.04713: 'Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6', 109.07671: 'Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2', 111.09241: 'Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2', 112.08799: 'Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3', 113.10799: 'Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2', 126.10352: 'Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3', 128.1188: 'Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True', 151.03604: 'Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True', 153.11414: 'Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True', 159.04243: 'Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3', 163.12367: 'Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2', 171.04259: 'Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3', 178.04718: 'Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N', 183.04219: 'Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True', 196.0376: 'Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True', 198.05374: 'Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N', 209.05803: 'Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True', 213.06461: 'Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2', 218.05339: 'Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3', 223.04858: 'Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True', 225.06474: 'Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2', 238.05968: 'Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True', 239.08025: 'Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True', 247.08057: 'Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4', 253.14586: 'Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True', 255.08643: 'Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True', 267.08603: 'Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True', 281.12677: 'Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2', 295.14307: 'Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2', 298.08517: 'Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True', 298.15424: 'Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3', 299.09323: 'Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4', 307.14276: 'Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2', 323.14941: 'Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True', 328.07541: 'Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N', 334.15344: 'Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True', 348.08228: 'Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True', 366.07346: 'Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N', 495.20059: 'Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4'} 495.1986 6.67979 1646 CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Aminocarb_1 C11H16N2O2 IMIDOCRTMDIQIJ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} 209.129 0.8035756 742 CN=C(Oc1ccc(c(c1)C)N(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Aminocarb_2 C11H16N2O2 IMIDOCRTMDIQIJ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {120.05733: 'Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False', 122.06016: 'Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO', 136.07611: 'Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True', 137.08363: 'Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False', 152.10725: 'Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True'} 209.129 1.13997 1198 CN=C(Oc1ccc(c(c1)C)N(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Propamocarb_1 C9H20N2O2 WZZLDXDUQPOXNW-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 2 {86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} 189.1603 0.7535679 687 CCCOC(=NCCCN(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Propamocarb_2 C9H20N2O2 WZZLDXDUQPOXNW-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 2 {86.0966: 'Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True', 102.05516: 'Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True'} 189.1603 1.081971 1108 CCCOC(=NCCCN(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Formetanate_1 C11H15N3O2 MYPKGPZHHQEODQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 13 {93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 118.04142: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} 222.1239 0.7730471 711 CN=C(Oc1cccc(c1)N=CN(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Formetanate_2 C11H15N3O2 MYPKGPZHHQEODQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 15 {91.05441: 'Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7', 93.03365: 'Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True', 107.04935: 'Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True', 111.04435: 'Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2', 115.05429: 'Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7', 117.06996: 'Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9', 118.04177: 'Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O', 120.04462: 'Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True', 121.03984: 'Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O', 122.06016: 'Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True', 124.07605: 'Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True', 135.04427: 'Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2', 145.06488: 'Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O', 165.1024: 'Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True'} 222.1239 1.13043 1161 CN=C(Oc1cccc(c1)N=CN(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Mexacarbate C12H18N2O2 YNEVBPNZHBAYOA-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {134.07283: 'Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False', 136.07611: 'Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO', 150.092: 'Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True', 151.09932: 'Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False', 166.12282: 'Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True'} 223.1443 1.682191 1328 CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Monceren C19H21N2OCl OGYFATSSENRIKG-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 5 {89.03881: 'Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True', 94.06543: 'Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True', 106.06545: 'Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True', 125.01532: 'Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True'} 329.1426 7.14553 3999 Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Desmedipham C16H16N2O4 WZJZMXBKUWKXTQ-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 3 {136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 154.04993: 'Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True', 182.08162: 'Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True'} 301.1192 6.430396 2271 CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O Centroid +[M+H]+ Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) Phenmedipham C16H16N2O4 IDOWTHOLJBTAFI-UHFFFAOYSA-N LC Orbitrap Fusion Tribrid MS LC-ESI-Orbitrap ESI+ positive CC BY-NC 2 {136.03947: 'Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True', 168.06587: 'Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True'} 301.1185 6.570995 2458 COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O Centroid diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/ms_lima_output.msp --- a/test-data/convert/ms_lima_output.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/convert/ms_lima_output.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,7 +1,7 @@ +NAME: Acephate FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N SMILES: COP(=O)(N=C(O)C)SC -NAME: Acephate RETENTIONTIME: 1.232997 PRECURSORMZ: 184.0194 PRECURSORTYPE: [M+H]+ @@ -24,10 +24,10 @@ 147.94205 1750.0 173.5094 2353.0 +NAME: Carbaryl FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N SMILES: CN=C(Oc1cccc2c1cccc2)O -NAME: Carbaryl RETENTIONTIME: 5.259445 PRECURSORMZ: 202.0863 PRECURSORTYPE: [M+H]+ @@ -35,10 +35,10 @@ NUM PEAKS: 1 145.06491 1326147.0 +NAME: Dicrotophos FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC -NAME: Dicrotophos RETENTIONTIME: 2.025499 PRECURSORMZ: 238.0844 PRECURSORTYPE: [M+H]+ @@ -50,10 +50,10 @@ 193.02605 7897744.0 238.08437 2973124.0 +NAME: Dimethoate FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N SMILES: CN=C(CSP(=S)(OC)OC)O -NAME: Dimethoate RETENTIONTIME: 2.866696 PRECURSORMZ: 230.0072 PRECURSORTYPE: [M+H]+ @@ -68,10 +68,10 @@ 198.96501 5415933.0 230.00722 497851.0 +NAME: Dimethomorph FORMULA: C21H22NO4Cl INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl -NAME: Dimethomorph RETENTIONTIME: 7.060486 PRECURSORMZ: 388.1316 PRECURSORTYPE: [M+H]+ @@ -100,10 +100,10 @@ 286.03912 483547.0 301.06311 4060551.0 +NAME: Methamidophos FORMULA: C2H8NO2PS INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N SMILES: COP(=O)(SC)N -NAME: Methamidophos RETENTIONTIME: 1.153307 PRECURSORMZ: 142.0089 PRECURSORTYPE: [M+H]+ @@ -114,10 +114,10 @@ 112.01607 2867923.0 127.99321 75837.0 +NAME: Mevinphos FORMULA: C7H13O6P INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N SMILES: COC(=O)C=C(OP(=O)(OC)OC)C -NAME: Mevinphos RETENTIONTIME: 2.876307 PRECURSORMZ: 225.0525 PRECURSORTYPE: [M+H]+ @@ -128,10 +128,10 @@ 193.02605 1150190.0 225.05209 101872.0 +NAME: Omethoate FORMULA: C5H12NO4PS INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N SMILES: CN=C(CSP(=O)(OC)OC)O -NAME: Omethoate RETENTIONTIME: 1.33423 PRECURSORMZ: 214.0303 PRECURSORTYPE: [M+H]+ @@ -143,10 +143,10 @@ 128.97701 47970.0 142.99275 4310988.0 +NAME: Temephos FORMULA: C16H20O6P2S3 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC -NAME: Temephos RETENTIONTIME: 7.736881 PRECURSORMZ: 466.9978 PRECURSORTYPE: [M+H]+ @@ -197,10 +197,10 @@ 357.03922 75786.0 387.9765 125383.0 +NAME: Trichlorfon FORMULA: C4H8O4Cl3P INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC -NAME: Trichlorfon RETENTIONTIME: 2.242985 PRECURSORMZ: 256.9308 PRECURSORTYPE: [M+H]+ @@ -211,10 +211,10 @@ 112.99994 32292.0 127.01563 3150219.0 +NAME: Vamidothion FORMULA: C8H18NO4PS2 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O -NAME: Vamidothion RETENTIONTIME: 2.914602 PRECURSORMZ: 288.0491 PRECURSORTYPE: [M+H]+ @@ -224,10 +224,10 @@ 146.06366 10321336.0 288.04907 1456244.0 +NAME: Aldicarb sulfone FORMULA: C7H14N2O4S INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O -NAME: Aldicarb sulfone RETENTIONTIME: 1.483623 PRECURSORMZ: 223.075 PRECURSORTYPE: [M+H]+ @@ -243,10 +243,10 @@ 223.06381 99297.0 223.07454 90546.0 +NAME: Benfuracarb FORMULA: C20H30N2O5S INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C -NAME: Benfuracarb RETENTIONTIME: 7.163228 PRECURSORMZ: 411.1956 PRECURSORTYPE: [M+H]+ @@ -275,10 +275,10 @@ 177.03709 172641.0 195.04765 2265269.0 +NAME: Butoxycarboxim FORMULA: C7H14N2O4S INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O -NAME: Butoxycarboxim RETENTIONTIME: 1.483623 PRECURSORMZ: 223.075 PRECURSORTYPE: [M+H]+ @@ -294,10 +294,10 @@ 223.06381 99297.0 223.07454 90546.0 +NAME: Furathiocarb FORMULA: C18H26N2O5S INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C -NAME: Furathiocarb RETENTIONTIME: 7.19165 PRECURSORMZ: 383.1642 PRECURSORTYPE: [M+H]+ @@ -353,10 +353,10 @@ 180.02414 213051.0 195.04765 11849349.0 +NAME: Methabenzthiazuron FORMULA: C10H11N3OS INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O -NAME: Methabenzthiazuron RETENTIONTIME: 6.711947 PRECURSORMZ: 222.0702 PRECURSORTYPE: [M+H]+ @@ -371,10 +371,10 @@ 163.03316 152108.0 165.04836 9598566.0 +NAME: Tebuthiuron FORMULA: C9H16N4OS INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O -NAME: Tebuthiuron RETENTIONTIME: 4.241355 PRECURSORMZ: 229.1121 PRECURSORTYPE: [M+H]+ @@ -390,10 +390,10 @@ 157.06721 6762498.0 172.09081 12592908.0 +NAME: Thidiazuron FORMULA: C9H8N4OS INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N SMILES: OC(=Nc1ccccc1)Nc1cnns1 -NAME: Thidiazuron RETENTIONTIME: 4.909884 PRECURSORMZ: 221.0497 PRECURSORTYPE: [M+H]+ @@ -407,10 +407,10 @@ 120.04464 76344.0 127.99126 615346.0 +NAME: Ethiofencarb FORMULA: C11H15NO2S INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N SMILES: CCSCc1ccccc1OC(=NC)O -NAME: Ethiofencarb RETENTIONTIME: 5.074083 PRECURSORMZ: 226.09 PRECURSORTYPE: [M+H]+ @@ -423,10 +423,10 @@ 134.0966 5759.0 147.93529 2678.0 +NAME: Methiocarb FORMULA: C11H15NO2S INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O -NAME: Methiocarb RETENTIONTIME: 6.352629 PRECURSORMZ: 226.0899 PRECURSORTYPE: [M+H]+ @@ -437,10 +437,10 @@ 169.06853 4882474.0 226.08951 145633.0 +NAME: Carbofuran FORMULA: C12H15NO3 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O -NAME: Carbofuran RETENTIONTIME: 4.14677 PRECURSORMZ: 222.1128 PRECURSORTYPE: [M+H]+ @@ -457,10 +457,10 @@ 137.05997 448261.0 147.08089 104307.0 +NAME: Chloroxuron FORMULA: C15H15N2O2Cl INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C -NAME: Chloroxuron RETENTIONTIME: 6.824893 PRECURSORMZ: 291.09 PRECURSORTYPE: [M+H]+ @@ -501,10 +501,10 @@ 246.03224 40845.0 249.18484 96150.0 +NAME: Chlortoluron FORMULA: C10H13N2OCl INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C -NAME: Chlortoluron RETENTIONTIME: 5.193264 PRECURSORMZ: 213.0795 PRECURSORTYPE: [M+H]+ @@ -525,10 +525,10 @@ 153.02165 91587.0 168.02145 83345.0 +NAME: Cycluron FORMULA: C11H22N2O INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N SMILES: CN(C(=NC1CCCCCCC1)O)C -NAME: Cycluron RETENTIONTIME: 5.00998 PRECURSORMZ: 199.1809 PRECURSORTYPE: [M+H]+ @@ -539,10 +539,10 @@ 147.92079 14411.0 147.93768 15209.0 +NAME: Diethofencarb FORMULA: C14H21NO4 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O -NAME: Diethofencarb RETENTIONTIME: 6.124817 PRECURSORMZ: 268.1547 PRECURSORTYPE: [M+H]+ @@ -556,10 +556,10 @@ 226.10776 6612320.0 268.15411 115526.0 +NAME: Diflubenzuron FORMULA: C14H9N2O2ClF2 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O -NAME: Diflubenzuron RETENTIONTIME: 6.959446 PRECURSORMZ: 311.0396 PRECURSORTYPE: [M+H]+ @@ -569,10 +569,10 @@ 158.04167 9035608.0 311.03952 2283440.0 +NAME: Diuron FORMULA: C9H10N2OCl2 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C -NAME: Diuron RETENTIONTIME: 5.711479 PRECURSORMZ: 233.0248 PRECURSORTYPE: [M+H]+ @@ -587,10 +587,10 @@ 172.96721 73012.0 187.96654 38425.0 +NAME: Dioxacarb FORMULA: C11H13NO4 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N SMILES: CN=C(Oc1ccccc1C1OCCO1)O -NAME: Dioxacarb RETENTIONTIME: 2.808769 PRECURSORMZ: 224.092 PRECURSORTYPE: [M+H]+ @@ -603,10 +603,10 @@ 208.95668 21966.0 224.12801 18664.0 +NAME: Bendiocarb FORMULA: C11H13NO4 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O -NAME: Bendiocarb RETENTIONTIME: 4.036841 PRECURSORMZ: 224.092 PRECURSORTYPE: [M+H]+ @@ -617,10 +617,10 @@ 224.092 50305.0 224.12801 22894.0 +NAME: Fenobucarb FORMULA: C12H17NO2 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N SMILES: CCC(c1ccccc1OC(=NC)O)C -NAME: Fenobucarb RETENTIONTIME: 5.279047 PRECURSORMZ: 208.1339 PRECURSORTYPE: [M+H]+ @@ -632,10 +632,10 @@ 208.13309 261671.0 208.15242 67196.0 +NAME: Flufenoxuron FORMULA: C21H11N2O3ClF6 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O -NAME: Flufenoxuron RETENTIONTIME: 7.258582 PRECURSORMZ: 489.044 PRECURSORTYPE: [M+H]+ @@ -651,10 +651,10 @@ 407.68225 401379.0 409.68002 103253.0 +NAME: Fluometuron FORMULA: C10H11N2OF3 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C -NAME: Fluometuron RETENTIONTIME: 4.295248 PRECURSORMZ: 233.0903 PRECURSORTYPE: [M+H]+ @@ -675,10 +675,10 @@ 188.03226 109696.0 192.06305 82452.0 +NAME: Forchlorfenuron FORMULA: C12H10N3OCl INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl -NAME: Forchlorfenuron RETENTIONTIME: 6.068144 PRECURSORMZ: 248.0593 PRECURSORTYPE: [M+H]+ @@ -691,10 +691,10 @@ 137.03458 1954463.0 155.00107 2962225.0 +NAME: 3-Hydroxycarbofuran FORMULA: C12H15NO4 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O -NAME: 3-Hydroxycarbofuran RETENTIONTIME: 2.534817 PRECURSORMZ: 238.1075 PRECURSORTYPE: [M+H]+ @@ -708,10 +708,10 @@ 220.09669 446913.0 238.10802 398788.0 +NAME: Indoxacarb FORMULA: C22H17N3O7ClF3 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F -NAME: Indoxacarb RETENTIONTIME: 7.23968 PRECURSORMZ: 528.0795 PRECURSORTYPE: [M+H]+ @@ -756,10 +756,10 @@ 219.03232 457473.0 223.01553 87858.0 +NAME: Iprovalicarb FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C -NAME: Iprovalicarb RETENTIONTIME: 6.291288 PRECURSORMZ: 321.218 PRECURSORTYPE: [M+H]+ @@ -775,10 +775,10 @@ 203.13902 3619220.0 321.21719 658523.0 +NAME: Isoproturon FORMULA: C12H18N2O INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C -NAME: Isoproturon RETENTIONTIME: 4.953308 PRECURSORMZ: 207.1494 PRECURSORTYPE: [M+H]+ @@ -812,10 +812,10 @@ 162.09142 42617.0 165.10242 74899.0 +NAME: Linuron FORMULA: C9H10N2O2Cl2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C -NAME: Linuron RETENTIONTIME: 6.428301 PRECURSORMZ: 249.0202 PRECURSORTYPE: [M+H]+ @@ -839,10 +839,10 @@ 182.02429 570846.0 216.99352 182540.0 +NAME: Metobromuron FORMULA: C9H11N2O2Br INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N SMILES: CON(C(=O)Nc1ccc(cc1)Br)C -NAME: Metobromuron RETENTIONTIME: 5.555997 PRECURSORMZ: 259.0081 PRECURSORTYPE: [M+H]+ @@ -864,10 +864,10 @@ 183.97557 70285.0 226.98169 352678.0 +NAME: Monolinuron FORMULA: C9H11N2O2Cl INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C -NAME: Monolinuron RETENTIONTIME: 5.086284 PRECURSORMZ: 215.0587 PRECURSORTYPE: [M+H]+ @@ -890,10 +890,10 @@ 148.06332 1071865.0 183.03224 448058.0 +NAME: Fenoxycarb FORMULA: C17H19NO4 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O -NAME: Fenoxycarb RETENTIONTIME: 7.007411 PRECURSORMZ: 302.1392 PRECURSORTYPE: [M+H]+ @@ -904,10 +904,10 @@ 256.09756 3714539.0 302.13986 4154405.0 +NAME: Fenuron FORMULA: C9H12N2O INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N SMILES: CN(C(=Nc1ccccc1)O)C -NAME: Fenuron RETENTIONTIME: 2.603287 PRECURSORMZ: 165.1026 PRECURSORTYPE: [M+H]+ @@ -922,10 +922,10 @@ 105.04477 391134.0 120.04464 89335.0 +NAME: Isoprocarb FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N SMILES: CN=C(Oc1ccccc1C(C)C)O -NAME: Isoprocarb RETENTIONTIME: 4.552796 PRECURSORMZ: 194.1181 PRECURSORTYPE: [M+H]+ @@ -936,10 +936,10 @@ 152.07103 658146.0 194.11743 393850.0 +NAME: Pyraclostrobin FORMULA: C19H18N3O4Cl INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC -NAME: Pyraclostrobin RETENTIONTIME: 7.421628 PRECURSORMZ: 388.107 PRECURSORTYPE: [M+H]+ @@ -957,10 +957,10 @@ 357.08807 317478.0 388.10776 6476718.0 +NAME: Siduron_1 FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N SMILES: CC1CCCCC1NC(=Nc1ccccc1)O -NAME: Siduron_1 RETENTIONTIME: 5.922128 PRECURSORMZ: 233.1652 PRECURSORTYPE: [M+H]+ @@ -975,10 +975,10 @@ 120.04464 1602718.0 137.07117 1760320.0 +NAME: Siduron_2 FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N SMILES: CC1CCCCC1NC(=Nc1ccccc1)O -NAME: Siduron_2 RETENTIONTIME: 6.048454 PRECURSORMZ: 233.1654 PRECURSORTYPE: [M+H]+ @@ -993,10 +993,10 @@ 120.04464 414038.0 137.07117 494688.0 +NAME: Thiobencarb FORMULA: C12H16NOClS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC -NAME: Thiobencarb RETENTIONTIME: 7.094566 PRECURSORMZ: 258.0717 PRECURSORTYPE: [M+H]+ @@ -1006,10 +1006,10 @@ 98.99973 585236.0 125.01533 28327212.0 +NAME: Triflumuron FORMULA: C15H10N2O3ClF3 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F -NAME: Triflumuron RETENTIONTIME: 6.978649 PRECURSORMZ: 359.0412 PRECURSORTYPE: [M+H]+ @@ -1023,10 +1023,10 @@ 156.02116 3353307.0 178.04784 200379.0 +NAME: Propham FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N SMILES: CC(OC(=Nc1ccccc1)O)C -NAME: Propham RETENTIONTIME: 6.134321 PRECURSORMZ: 180.1022 PRECURSORTYPE: [M+H]+ @@ -1046,10 +1046,10 @@ 134.0237 14609.0 152.0343 3135.0 +NAME: Propoxur FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N SMILES: CN=C(Oc1ccccc1OC(C)C)O -NAME: Propoxur RETENTIONTIME: 3.894733 PRECURSORMZ: 210.1129 PRECURSORTYPE: [M+H]+ @@ -1062,10 +1062,10 @@ 199.97662 26875.0 210.11256 38244.0 +NAME: Neburon FORMULA: C12H16N2OCl2 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C -NAME: Neburon RETENTIONTIME: 6.834164 PRECURSORMZ: 275.0721 PRECURSORTYPE: [M+H]+ @@ -1084,10 +1084,10 @@ 173.50816 20256.0 187.96652 106090.0 +NAME: Pirimicarb FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C -NAME: Pirimicarb RETENTIONTIME: 2.886323 PRECURSORMZ: 239.1508 PRECURSORTYPE: [M+H]+ @@ -1110,10 +1110,10 @@ 182.12914 1046026.0 195.16029 68565.0 +NAME: Promecarb FORMULA: C12H17NO2 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O -NAME: Promecarb RETENTIONTIME: 5.65392 PRECURSORMZ: 208.1339 PRECURSORTYPE: [M+H]+ @@ -1123,10 +1123,10 @@ 151.1118 3833728.0 208.13309 173991.0 +NAME: Ametryn FORMULA: C9H17N5S INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 -NAME: Ametryn RETENTIONTIME: 4.38309 PRECURSORMZ: 228.1282 PRECURSORTYPE: [M+H]+ @@ -1148,10 +1148,10 @@ 186.08095 4152044.0 228.12772 94575.0 +NAME: Azoxystrobin FORMULA: C22H17N3O5 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC -NAME: Azoxystrobin RETENTIONTIME: 6.9269 PRECURSORMZ: 404.1249 PRECURSORTYPE: [M+H]+ @@ -1204,10 +1204,10 @@ 344.10461 2718360.0 372.10004 167044.0 +NAME: Benalaxyl FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C -NAME: Benalaxyl RETENTIONTIME: 7.079875 PRECURSORMZ: 326.1756 PRECURSORTYPE: [M+H]+ @@ -1222,10 +1222,10 @@ 133.08878 546024.0 148.11217 23207426.0 +NAME: Boscalid FORMULA: C18H12N2OCl2 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O -NAME: Boscalid RETENTIONTIME: 6.811709 PRECURSORMZ: 343.0408 PRECURSORTYPE: [M+H]+ @@ -1259,10 +1259,10 @@ 306.05643 72921.0 307.06335 2958245.0 +NAME: Carbetamide FORMULA: C12H16N2O3 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O -NAME: Carbetamide RETENTIONTIME: 3.923062 PRECURSORMZ: 237.1238 PRECURSORTYPE: [M+H]+ @@ -1281,10 +1281,10 @@ 237.09068 314588.0 237.12401 187935.0 +NAME: Carfentrazone ethyl FORMULA: C15H14N3O3Cl2F3 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl -NAME: Carfentrazone ethyl RETENTIONTIME: 6.898515 PRECURSORMZ: 412.045 PRECURSORTYPE: [M+H]+ @@ -1366,10 +1366,10 @@ 338.00775 410316.0 345.99677 2618042.0 +NAME: Chlorantraniliprole FORMULA: C18H14N5O2BrCl2 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O -NAME: Chlorantraniliprole RETENTIONTIME: 6.589343 PRECURSORMZ: 481.9785 PRECURSORTYPE: [M+H]+ @@ -1380,10 +1380,10 @@ 463.96796 71876.0 481.97949 1501231.0 +NAME: Clofentezine FORMULA: C14H8N4Cl2 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl -NAME: Clofentezine RETENTIONTIME: 7.397017 PRECURSORMZ: 303.0207 PRECURSORTYPE: [M+H]+ @@ -1395,10 +1395,10 @@ 130.04021 2783936.0 138.01057 2494447.0 +NAME: Cyprodinil FORMULA: C14H15N3 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 -NAME: Cyprodinil RETENTIONTIME: 6.669806 PRECURSORMZ: 226.1346 PRECURSORTYPE: [M+H]+ @@ -1473,10 +1473,10 @@ 224.1181 912227.0 226.13422 16374867.0 +NAME: Cyromazine_1 FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 -NAME: Cyromazine_1 RETENTIONTIME: 0.7250975 PRECURSORMZ: 167.1043 PRECURSORTYPE: [M+H]+ @@ -1492,10 +1492,10 @@ 151.07292 35146.0 167.10403 54669.0 +NAME: Cyromazine_2 FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 -NAME: Cyromazine_2 RETENTIONTIME: 1.057777 PRECURSORMZ: 167.1043 PRECURSORTYPE: [M+H]+ @@ -1514,10 +1514,10 @@ 155.01868 3272.0 167.10403 33800.0 +NAME: Dimoxystrobin FORMULA: C19H22N2O3 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O -NAME: Dimoxystrobin RETENTIONTIME: 7.042906 PRECURSORMZ: 327.1716 PRECURSORTYPE: [M+H]+ @@ -1549,10 +1549,10 @@ 222.10396 66419.0 223.09956 719508.0 +NAME: Fenazaquin FORMULA: C20H22N2O INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C -NAME: Fenazaquin RETENTIONTIME: 7.977267 PRECURSORMZ: 307.1813 PRECURSORTYPE: [M+H]+ @@ -1573,10 +1573,10 @@ 147.05551 4215618.0 161.13255 3701806.0 +NAME: Fenhexamid FORMULA: C14H17NO2Cl2 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 -NAME: Fenhexamid RETENTIONTIME: 6.679342 PRECURSORMZ: 302.0717 PRECURSORTYPE: [M+H]+ @@ -1589,10 +1589,10 @@ 177.98218 162637.0 302.0708 49250.0 +NAME: Fenpyroximate FORMULA: C24H27N3O4 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C -NAME: Fenpyroximate RETENTIONTIME: 7.825895 PRECURSORMZ: 422.2081 PRECURSORTYPE: [M+H]+ @@ -1689,10 +1689,10 @@ 231.10078 772223.0 366.14682 271014.0 +NAME: Flonicamid FORMULA: C9H6N3OF3 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O -NAME: Flonicamid RETENTIONTIME: 1.603478 PRECURSORMZ: 230.054 PRECURSORTYPE: [M+H]+ @@ -1721,10 +1721,10 @@ 183.0369 1014810.0 203.04269 761411.0 +NAME: Fluoxastrobin FORMULA: C21H16N4O5ClF INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 -NAME: Fluoxastrobin RETENTIONTIME: 7.061409 PRECURSORMZ: 459.0882 PRECURSORTYPE: [M+H]+ @@ -1816,10 +1816,10 @@ 367.03973 216560.0 383.03424 104628.0 +NAME: Flutolanil FORMULA: C17H16NO2F3 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C -NAME: Flutolanil RETENTIONTIME: 6.193638 PRECURSORMZ: 324.1214 PRECURSORTYPE: [M+H]+ @@ -1838,10 +1838,10 @@ 242.06139 15929322.0 262.06796 878870.0 +NAME: Furalaxyl FORMULA: C17H19NO4 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C -NAME: Furalaxyl RETENTIONTIME: 6.193638 PRECURSORMZ: 302.1392 PRECURSORTYPE: [M+H]+ @@ -1849,10 +1849,10 @@ NUM PEAKS: 1 95.01299 22120298.0 +NAME: Imazalil FORMULA: C14H14N2OCl2 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 -NAME: Imazalil RETENTIONTIME: 3.913752 PRECURSORMZ: 297.0566 PRECURSORTYPE: [M+H]+ @@ -1876,10 +1876,10 @@ 200.98682 142186.0 255.00883 411510.0 +NAME: Imidacloprid FORMULA: C9H10N5O2Cl INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl -NAME: Imidacloprid RETENTIONTIME: 3.079668 PRECURSORMZ: 256.0602 PRECURSORTYPE: [M+H]+ @@ -1922,10 +1922,10 @@ 209.05724 1316587.0 209.05885 3531093.0 +NAME: Mandipropamid FORMULA: C23H22NO4Cl INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O -NAME: Mandipropamid RETENTIONTIME: 6.964275 PRECURSORMZ: 412.1314 PRECURSORTYPE: [M+H]+ @@ -1937,10 +1937,10 @@ 412.04471 215694.0 412.13226 2828841.0 +NAME: Mepanipyrim FORMULA: C14H13N3 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C -NAME: Mepanipyrim RETENTIONTIME: 6.936112 PRECURSORMZ: 224.1185 PRECURSORTYPE: [M+H]+ @@ -2049,10 +2049,10 @@ 223.11121 2054946.0 224.119 13923746.0 +NAME: Dinotefuran FORMULA: C7H14N4O3 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N SMILES: CN=C(NN(=O)=O)NCC1COCC1 -NAME: Dinotefuran RETENTIONTIME: 1.502809 PRECURSORMZ: 203.1141 PRECURSORTYPE: [M+H]+ @@ -2072,10 +2072,10 @@ 173.11627 46987.0 203.11415 399504.0 +NAME: Metaflumizone FORMULA: C24H16N4O2F6 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F -NAME: Metaflumizone RETENTIONTIME: 7.19479 PRECURSORMZ: 507.1251 PRECURSORTYPE: [M+H]+ @@ -2115,10 +2115,10 @@ 288.0871 575359.0 330.08609 207585.0 +NAME: Metalaxyl FORMULA: C15H21NO4 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C -NAME: Metalaxyl RETENTIONTIME: 5.550616 PRECURSORMZ: 280.1547 PRECURSORTYPE: [M+H]+ @@ -2149,10 +2149,10 @@ 192.13879 614235.0 220.13348 136200.0 +NAME: Myclobutanil FORMULA: C15H17N4Cl INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N -NAME: Myclobutanil RETENTIONTIME: 6.259462 PRECURSORMZ: 289.1221 PRECURSORTYPE: [M+H]+ @@ -2177,10 +2177,10 @@ 175.03131 41390.0 178.04208 93247.0 +NAME: Oxadixyl FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O -NAME: Oxadixyl RETENTIONTIME: 4.402048 PRECURSORMZ: 279.1344 PRECURSORTYPE: [M+H]+ @@ -2194,10 +2194,10 @@ 219.11325 4470994.0 279.13367 216370.0 +NAME: Prochloraz FORMULA: C15H16N3O2Cl3 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl -NAME: Prochloraz RETENTIONTIME: 7.089308 PRECURSORMZ: 376.0388 PRECURSORTYPE: [M+H]+ @@ -2207,10 +2207,10 @@ 308.00125 53942956.0 376.03964 3704219.0 +NAME: Prometon_1 FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 -NAME: Prometon_1 RETENTIONTIME: 3.185351 PRECURSORMZ: 226.1667 PRECURSORTYPE: [M+H]+ @@ -2233,10 +2233,10 @@ 170.10394 12296676.0 184.11964 1858746.0 +NAME: Prometon_2 FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 -NAME: Prometon_2 RETENTIONTIME: 3.288845 PRECURSORMZ: 226.1663 PRECURSORTYPE: [M+H]+ @@ -2265,10 +2265,10 @@ 184.11964 137608.0 226.16615 243943.0 +NAME: Pymetrozine FORMULA: C10H11N5O INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O -NAME: Pymetrozine RETENTIONTIME: 1.373368 PRECURSORMZ: 218.1044 PRECURSORTYPE: [M+H]+ @@ -2277,10 +2277,10 @@ 96.04461 383408.0 105.04506 15166273.0 +NAME: Pyracarbolid FORMULA: C13H15NO2 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 -NAME: Pyracarbolid RETENTIONTIME: 4.72542 PRECURSORMZ: 218.1182 PRECURSORTYPE: [M+H]+ @@ -2295,10 +2295,10 @@ 115.03907 949155.0 125.05998 14590636.0 +NAME: Pyrimethanil FORMULA: C12H13N3 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 -NAME: Pyrimethanil RETENTIONTIME: 5.598423 PRECURSORMZ: 200.1186 PRECURSORTYPE: [M+H]+ @@ -2348,10 +2348,10 @@ 199.11044 154902.0 200.11862 13352280.0 +NAME: Pyriproxyfen FORMULA: C20H19NO3 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 -NAME: Pyriproxyfen RETENTIONTIME: 7.483148 PRECURSORMZ: 322.1441 PRECURSORTYPE: [M+H]+ @@ -2379,10 +2379,10 @@ 194.07315 653455.0 199.07576 804230.0 +NAME: Mepronil FORMULA: C17H19NO2 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C -NAME: Mepronil RETENTIONTIME: 6.63015 PRECURSORMZ: 270.1492 PRECURSORTYPE: [M+H]+ @@ -2397,10 +2397,10 @@ 119.0592 353581.0 136.03949 166339.0 +NAME: Spiroxamine_2 FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC -NAME: Spiroxamine_2 RETENTIONTIME: 4.628222 PRECURSORMZ: 298.2747 PRECURSORTYPE: [M+H]+ @@ -2411,10 +2411,10 @@ 126.12786 286929.0 144.13857 10367585.0 +NAME: Tebufenpyrad FORMULA: C18H24N3OCl INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C -NAME: Tebufenpyrad RETENTIONTIME: 7.223254 PRECURSORMZ: 334.1692 PRECURSORTYPE: [M+H]+ @@ -2438,10 +2438,10 @@ 200.05861 396435.0 334.16821 933979.0 +NAME: Terbumeton_1 FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C -NAME: Terbumeton_1 RETENTIONTIME: 3.185351 PRECURSORMZ: 226.1667 PRECURSORTYPE: [M+H]+ @@ -2464,10 +2464,10 @@ 170.10394 12296676.0 184.11964 1858746.0 +NAME: Terbumeton_2 FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C -NAME: Terbumeton_2 RETENTIONTIME: 3.288845 PRECURSORMZ: 226.1663 PRECURSORTYPE: [M+H]+ @@ -2496,10 +2496,10 @@ 184.11964 137608.0 226.16615 243943.0 +NAME: Triadimefon FORMULA: C14H16N3O2Cl INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl -NAME: Triadimefon RETENTIONTIME: 6.495691 PRECURSORMZ: 294.101 PRECURSORTYPE: [M+H]+ @@ -2540,10 +2540,10 @@ 190.09877 46793.0 197.073 124633.0 +NAME: Trifloxystrobin FORMULA: C20H19N2O4F3 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC -NAME: Trifloxystrobin RETENTIONTIME: 7.117416 PRECURSORMZ: 409.1378 PRECURSORTYPE: [M+H]+ @@ -2570,10 +2570,10 @@ 186.05302 16153518.0 206.08214 362046.0 +NAME: Zoxamide FORMULA: C14H16Cl3NO2 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C -NAME: Zoxamide RETENTIONTIME: 7.042906 PRECURSORMZ: 336.0327 PRECURSORTYPE: [M+H]+ @@ -2587,10 +2587,10 @@ 186.98138 1310863.0 203.99802 105210.0 +NAME: Quinoxyfen FORMULA: C15H8NOCl2F INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl -NAME: Quinoxyfen RETENTIONTIME: 7.693292 PRECURSORMZ: 308.0046 PRECURSORTYPE: [M+H]+ @@ -2625,10 +2625,10 @@ 287.99789 1053238.0 308.00415 16622164.0 +NAME: Rotenone FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C -NAME: Rotenone RETENTIONTIME: 7.674882 PRECURSORMZ: 395.1498 PRECURSORTYPE: [M+H]+ @@ -2753,10 +2753,10 @@ 349.10764 9303.0 377.13797 5836.0 +NAME: Secbumeton_1 FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 -NAME: Secbumeton_1 RETENTIONTIME: 3.185351 PRECURSORMZ: 226.1667 PRECURSORTYPE: [M+H]+ @@ -2779,10 +2779,10 @@ 170.10394 12296676.0 184.11964 1858746.0 +NAME: Secbumeton_2 FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 -NAME: Secbumeton_2 RETENTIONTIME: 3.288845 PRECURSORMZ: 226.1663 PRECURSORTYPE: [M+H]+ @@ -2811,10 +2811,10 @@ 184.11964 137608.0 226.16615 243943.0 +NAME: Spiroxamine_1 FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC -NAME: Spiroxamine_1 RETENTIONTIME: 4.508498 PRECURSORMZ: 298.2746 PRECURSORTYPE: [M+H]+ @@ -2825,10 +2825,10 @@ 126.12786 85740.0 144.13857 3215019.0 +NAME: Acibenzolar-S-methyl FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N SMILES: CSC(=O)c1cccc2c1snn2 -NAME: Acibenzolar-S-methyl RETENTIONTIME: 7.209623 PRECURSORMZ: 210.9997 PRECURSORTYPE: [M+H]+ @@ -2854,10 +2854,10 @@ 167.97003 464522.0 210.99977 327401.0 +NAME: Bupirimate FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C -NAME: Bupirimate RETENTIONTIME: 6.076324 PRECURSORMZ: 317.1649 PRECURSORTYPE: [M+H]+ @@ -2919,10 +2919,10 @@ 262.08615 349666.0 272.10626 143082.0 +NAME: Buprofezin FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C -NAME: Buprofezin RETENTIONTIME: 7.028851 PRECURSORMZ: 306.1638 PRECURSORTYPE: [M+H]+ @@ -2936,10 +2936,10 @@ 145.04333 786651.0 208.05412 1036458.0 +NAME: Carboxin FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 -NAME: Carboxin RETENTIONTIME: 5.514598 PRECURSORMZ: 236.0745 PRECURSORTYPE: [M+H]+ @@ -2967,10 +2967,10 @@ 165.02444 140508.0 166.03207 97516.0 +NAME: Clethodim_1 FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C -NAME: Clethodim_1 RETENTIONTIME: 6.687163 PRECURSORMZ: 360.1401 PRECURSORTYPE: [M+H]+ @@ -3070,10 +3070,10 @@ 212.11047 16431.0 240.10542 8682.0 +NAME: Clethodim_2 FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C -NAME: Clethodim_2 RETENTIONTIME: 7.277172 PRECURSORMZ: 360.1401 PRECURSORTYPE: [M+H]+ @@ -3148,10 +3148,10 @@ 212.11047 103531.0 240.10542 87328.0 +NAME: Clothianidin FORMULA: C6H8N5O2ClS INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl -NAME: Clothianidin RETENTIONTIME: 2.767634 PRECURSORMZ: 250.0162 PRECURSORTYPE: [M+H]+ @@ -3170,10 +3170,10 @@ 220.01871 34828.0 250.01668 782407.0 +NAME: Cyazofamid FORMULA: C13H13N4O2ClS INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl -NAME: Cyazofamid RETENTIONTIME: 6.824718 PRECURSORMZ: 325.0526 PRECURSORTYPE: [M+H]+ @@ -3194,10 +3194,10 @@ 325.14325 121241.0 325.23611 85648.0 +NAME: Ethiprole FORMULA: C13H9N4OCl2F3S INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F -NAME: Ethiprole RETENTIONTIME: 5.828761 PRECURSORMZ: 396.991 PRECURSORTYPE: [M+H]+ @@ -3215,10 +3215,10 @@ 323.93817 233169.0 350.94952 1933706.0 +NAME: Ethofumesate FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C -NAME: Ethofumesate RETENTIONTIME: 6.01901 PRECURSORMZ: 287.0957 PRECURSORTYPE: [M+H]+ @@ -3235,10 +3235,10 @@ 277.07498 105295.0 287.09497 1000737.0 +NAME: Fenamidone FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 -NAME: Fenamidone RETENTIONTIME: 6.626915 PRECURSORMZ: 312.1172 PRECURSORTYPE: [M+H]+ @@ -3268,10 +3268,10 @@ 236.11884 5452674.0 237.04855 688489.0 +NAME: Fipronil FORMULA: C12H4N4OCl2F6S INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F -NAME: Fipronil RETENTIONTIME: 6.367518 PRECURSORMZ: 436.9474 PRECURSORTYPE: [M+H]+ @@ -3322,10 +3322,10 @@ 350.94775 6206.0 367.95102 6446.0 +NAME: Flufenacet FORMULA: C14H13N3O2F4S INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C -NAME: Flufenacet RETENTIONTIME: 6.476889 PRECURSORMZ: 364.0744 PRECURSORTYPE: [M+H]+ @@ -3337,10 +3337,10 @@ 194.09782 19271964.0 364.07422 2107439.0 +NAME: Hexythiazox FORMULA: C17H21N2O2ClS INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O -NAME: Hexythiazox RETENTIONTIME: 7.46046 PRECURSORMZ: 353.1096 PRECURSORTYPE: [M+H]+ @@ -3365,10 +3365,10 @@ 210.01369 101590.0 228.02509 203533.0 +NAME: Mefenacet FORMULA: C16H14N2O2S INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 -NAME: Mefenacet RETENTIONTIME: 7.143147 PRECURSORMZ: 299.0857 PRECURSORTYPE: [M+H]+ @@ -3385,10 +3385,10 @@ 148.0759 2833957.0 152.01669 272045.0 +NAME: Mesotrione FORMULA: C14H13NO7S INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C -NAME: Mesotrione RETENTIONTIME: 4.438974 PRECURSORMZ: 340.0492 PRECURSORTYPE: [M+H]+ @@ -3416,10 +3416,10 @@ 293.04776 19676.0 294.05606 18376.0 +NAME: Methoprotryne FORMULA: C11H21N5OS INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 -NAME: Methoprotryne RETENTIONTIME: 4.953537 PRECURSORMZ: 272.1545 PRECURSORTYPE: [M+H]+ @@ -3441,10 +3441,10 @@ 230.10741 452827.0 240.1284 1276547.0 +NAME: Metribuzin FORMULA: C8H14N4OS INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C -NAME: Metribuzin RETENTIONTIME: 4.458099 PRECURSORMZ: 215.0965 PRECURSORTYPE: [M+H]+ @@ -3513,10 +3513,10 @@ 187.10153 1851092.0 215.09644 112225.0 +NAME: Prometryne FORMULA: C10H19N5S INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 -NAME: Prometryne RETENTIONTIME: 4.990861 PRECURSORMZ: 242.1439 PRECURSORTYPE: [M+H]+ @@ -3538,10 +3538,10 @@ 186.08095 16656961.0 200.09659 2036050.0 +NAME: Pyridaben FORMULA: C19H25N2OClS INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C -NAME: Pyridaben RETENTIONTIME: 7.556859 PRECURSORMZ: 365.1459 PRECURSORTYPE: [M+H]+ @@ -3551,10 +3551,10 @@ 309.0834 39061400.0 365.14478 6893662.0 +NAME: Simetryn FORMULA: C8H15N5S INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 -NAME: Simetryn RETENTIONTIME: 3.75983 PRECURSORMZ: 214.1124 PRECURSORTYPE: [M+H]+ @@ -3573,10 +3573,10 @@ 186.08095 411980.0 214.11266 506708.0 +NAME: Sulfentrazone FORMULA: C11H10N4O3Cl2F2S INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C -NAME: Sulfentrazone RETENTIONTIME: 4.825635 PRECURSORMZ: 386.99 PRECURSORTYPE: [M+H]+ @@ -3631,10 +3631,10 @@ 308.00412 68794.0 336.99271 19232.0 +NAME: Terbutryn FORMULA: C10H19N5S INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C -NAME: Terbutryn RETENTIONTIME: 4.990861 PRECURSORMZ: 242.1439 PRECURSORTYPE: [M+H]+ @@ -3656,10 +3656,10 @@ 186.08095 16656961.0 200.09659 2036050.0 +NAME: Thiabendazole FORMULA: C10H7N3S INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 -NAME: Thiabendazole RETENTIONTIME: 2.44406 PRECURSORMZ: 202.0437 PRECURSORTYPE: [M+H]+ @@ -3673,10 +3673,10 @@ 175.03255 9873992.0 202.04396 3731232.0 +NAME: Thiacloprid FORMULA: C10H9N4ClS INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl -NAME: Thiacloprid RETENTIONTIME: 4.159843 PRECURSORMZ: 253.0315 PRECURSORTYPE: [M+H]+ @@ -3689,10 +3689,10 @@ 126.01085 11655971.0 144.02113 633179.0 +NAME: Thiamethoxam FORMULA: C8H10N5O3ClS INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl -NAME: Thiamethoxam RETENTIONTIME: 2.35524 PRECURSORMZ: 292.0273 PRECURSORTYPE: [M+H]+ @@ -3709,10 +3709,10 @@ 248.02554 112237.0 292.02722 584625.0 +NAME: Tricyclazole FORMULA: C9H7N3S INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N SMILES: Cc1cccc2c1n1cnnc1s2 -NAME: Tricyclazole RETENTIONTIME: 5.514598 PRECURSORMZ: 190.0439 PRECURSORTYPE: [M+H]+ @@ -3729,10 +3729,10 @@ 163.03258 14491751.0 190.04391 4390148.0 +NAME: Fenarimol FORMULA: C17H12N2OCl2 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O -NAME: Fenarimol RETENTIONTIME: 6.876775 PRECURSORMZ: 331.0412 PRECURSORTYPE: [M+H]+ @@ -3799,10 +3799,10 @@ 278.06161 515869.0 279.06857 114232.0 +NAME: Fenbuconazole FORMULA: C19H17N4Cl INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl -NAME: Fenbuconazole RETENTIONTIME: 7.045859 PRECURSORMZ: 337.1223 PRECURSORTYPE: [M+H]+ @@ -3818,10 +3818,10 @@ 155.06064 335216.0 163.0309 736285.0 +NAME: Fluquinconazole FORMULA: C16H8N5OCl2F INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 -NAME: Fluquinconazole RETENTIONTIME: 7.093534 PRECURSORMZ: 376.0173 PRECURSORTYPE: [M+H]+ @@ -3850,10 +3850,10 @@ 349.00613 731296.0 349.98984 271485.0 +NAME: Flutriafol FORMULA: C16H13N3OF2 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O -NAME: Flutriafol RETENTIONTIME: 5.240544 PRECURSORMZ: 302.1111 PRECURSORTYPE: [M+H]+ @@ -3871,10 +3871,10 @@ 214.05884 311976.0 215.0668 353163.0 +NAME: Fuberidazole FORMULA: C11H8N2O INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 -NAME: Fuberidazole RETENTIONTIME: 2.456748 PRECURSORMZ: 185.0715 PRECURSORTYPE: [M+H]+ @@ -3896,10 +3896,10 @@ 157.07619 39653584.0 185.0714 6790632.0 +NAME: Cyproconazole_1 FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 -NAME: Cyproconazole_1 RETENTIONTIME: 6.138374 PRECURSORMZ: 292.122 PRECURSORTYPE: [M+H]+ @@ -3910,10 +3910,10 @@ 138.99483 329090.0 139.00581 166501.0 +NAME: Cyproconazole_2 FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 -NAME: Cyproconazole_2 RETENTIONTIME: 6.36811 PRECURSORMZ: 292.1225 PRECURSORTYPE: [M+H]+ @@ -3924,10 +3924,10 @@ 138.99483 403028.0 139.00581 198856.0 +NAME: Diclobutrazol FORMULA: C15H19N3OCl2 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 -NAME: Diclobutrazol RETENTIONTIME: 6.830443 PRECURSORMZ: 328.0983 PRECURSORTYPE: [M+H]+ @@ -3945,10 +3945,10 @@ 190.96622 746907.0 199.00793 579087.0 +NAME: Difenoconazole FORMULA: C19H17N3O3Cl2 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl -NAME: Difenoconazole RETENTIONTIME: 7.351549 PRECURSORMZ: 406.0727 PRECURSORTYPE: [M+H]+ @@ -3968,10 +3968,10 @@ 251.0031 32513990.0 264.98291 3756956.0 +NAME: Diniconazole FORMULA: C15H17N3OCl2 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 -NAME: Diniconazole RETENTIONTIME: 6.999194 PRECURSORMZ: 326.0832 PRECURSORTYPE: [M+H]+ @@ -4030,10 +4030,10 @@ 270.01987 48934.0 278.02554 102202.0 +NAME: Epoxiconazole FORMULA: C17H13N3OClF INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl -NAME: Epoxiconazole RETENTIONTIME: 6.999194 PRECURSORMZ: 330.0806 PRECURSORTYPE: [M+H]+ @@ -4052,10 +4052,10 @@ 138.99483 468356.0 141.01048 1219612.0 +NAME: Etaconazole FORMULA: C14H15N3O2Cl2 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl -NAME: Etaconazole RETENTIONTIME: 6.802904 PRECURSORMZ: 328.0626 PRECURSORTYPE: [M+H]+ @@ -4072,10 +4072,10 @@ 190.96622 527039.0 199.00793 567443.0 +NAME: Ethirimol FORMULA: C11H19N3O INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C -NAME: Ethirimol RETENTIONTIME: 2.246086 PRECURSORMZ: 210.1608 PRECURSORTYPE: [M+H]+ @@ -4114,10 +4114,10 @@ 193.13402 1554662.0 210.15997 2414378.0 +NAME: Hexaconazole FORMULA: C14H17N3OCl2 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O -NAME: Hexaconazole RETENTIONTIME: 6.793731 PRECURSORMZ: 314.0833 PRECURSORTYPE: [M+H]+ @@ -4140,10 +4140,10 @@ 184.99236 690533.0 188.98734 151249.0 +NAME: Ipconazole FORMULA: C18H24N3OCl INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C -NAME: Ipconazole RETENTIONTIME: 7.112235 PRECURSORMZ: 334.1694 PRECURSORTYPE: [M+H]+ @@ -4168,10 +4168,10 @@ 177.04655 269267.0 191.06258 291856.0 +NAME: Metconazole FORMULA: C17H22N3OCl INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl -NAME: Metconazole RETENTIONTIME: 7.017605 PRECURSORMZ: 320.1538 PRECURSORTYPE: [M+H]+ @@ -4191,10 +4191,10 @@ 177.04655 645875.0 191.06258 194319.0 +NAME: Nuarimol FORMULA: C17H12N2OClF INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O -NAME: Nuarimol RETENTIONTIME: 6.452959 PRECURSORMZ: 315.0705 PRECURSORTYPE: [M+H]+ @@ -4260,10 +4260,10 @@ 269.04013 16405.0 270.04846 16960.0 +NAME: Paclobutrazol FORMULA: C15H20N3OCl INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl -NAME: Paclobutrazol RETENTIONTIME: 6.358851 PRECURSORMZ: 294.1362 PRECURSORTYPE: [M+H]+ @@ -4292,10 +4292,10 @@ 165.04663 986782.0 173.50876 86407.0 +NAME: Penconazole FORMULA: C13H15N3Cl2 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 -NAME: Penconazole RETENTIONTIME: 6.747501 PRECURSORMZ: 284.0724 PRECURSORTYPE: [M+H]+ @@ -4307,10 +4307,10 @@ 158.97626 62049868.0 172.99223 3885430.0 +NAME: Propiconazole FORMULA: C15H17N3O2Cl2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl -NAME: Propiconazole RETENTIONTIME: 6.999194 PRECURSORMZ: 342.0777 PRECURSORTYPE: [M+H]+ @@ -4322,10 +4322,10 @@ 186.97108 391981.0 190.96622 431621.0 +NAME: Tebuconazole FORMULA: C16H22N3OCl INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O -NAME: Tebuconazole RETENTIONTIME: 6.933391 PRECURSORMZ: 308.1532 PRECURSORTYPE: [M+H]+ @@ -4347,10 +4347,10 @@ 165.04663 474739.0 179.0621 93619.0 +NAME: Tetraconazole FORMULA: C13H11N3OCl2F4 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F -NAME: Tetraconazole RETENTIONTIME: 6.434036 PRECURSORMZ: 372.0302 PRECURSORTYPE: [M+H]+ @@ -4363,10 +4363,10 @@ 176.96693 301907.0 184.99236 249943.0 +NAME: Triflumizole FORMULA: C15H15N3OClF3 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 -NAME: Triflumizole RETENTIONTIME: 6.821252 PRECURSORMZ: 346.094 PRECURSORTYPE: [M+H]+ @@ -4375,10 +4375,10 @@ 278.05542 29552484.0 346.09351 955540.0 +NAME: Triticonazole FORMULA: C17H20N3OCl INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C -NAME: Triticonazole RETENTIONTIME: 6.793731 PRECURSORMZ: 318.1369 PRECURSORTYPE: [M+H]+ @@ -4444,10 +4444,10 @@ 191.06258 581232.0 196.12456 74697.0 +NAME: Spinetoram L FORMULA: C43H69NO10 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C -NAME: Spinetoram L RETENTIONTIME: 6.970665 PRECURSORMZ: 760.5021 PRECURSORTYPE: [M+H]+ @@ -4475,10 +4475,10 @@ 211.11166 121662.0 213.09132 89441.0 +NAME: Emamectin benzoate FORMULA: C49H75NO13 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C -NAME: Emamectin benzoate RETENTIONTIME: 6.999389 PRECURSORMZ: 886.5328 PRECURSORTYPE: [M+H]+ @@ -4496,10 +4496,10 @@ 158.11794 18414448.0 173.50876 230972.0 +NAME: Fenpropimorph FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C -NAME: Fenpropimorph RETENTIONTIME: 4.613603 PRECURSORMZ: 304.2642 PRECURSORTYPE: [M+H]+ @@ -4520,10 +4520,10 @@ 161.13254 881881.0 304.26379 2555976.0 +NAME: Spirodiclofen FORMULA: C21H24O4Cl2 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C -NAME: Spirodiclofen RETENTIONTIME: 7.279784 PRECURSORMZ: 411.1127 PRECURSORTYPE: [M+H]+ @@ -4533,10 +4533,10 @@ 313.03952 12618725.0 411.11246 2380661.0 +NAME: Spinosad FORMULA: C41H65NO10 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC -NAME: Spinosad RETENTIONTIME: 6.884336 PRECURSORMZ: 732.4695 PRECURSORTYPE: [M+H]+ @@ -4567,10 +4567,10 @@ 201.0916 354498.0 225.09103 339682.0 +NAME: Spirotetramat FORMULA: C21H27NO5 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C -NAME: Spirotetramat RETENTIONTIME: 6.637813 PRECURSORMZ: 374.1972 PRECURSORTYPE: [M+H]+ @@ -4602,10 +4602,10 @@ 270.14972 5260680.0 302.17508 467268.0 +NAME: Spinetoram J FORMULA: C42H69NO10 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C -NAME: Spinetoram J RETENTIONTIME: 6.875065 PRECURSORMZ: 748.4996 PRECURSORTYPE: [M+H]+ @@ -4631,10 +4631,10 @@ 203.10715 581698.0 217.12222 236328.0 +NAME: Hydramethylnon FORMULA: C25H24N4F6 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F -NAME: Hydramethylnon RETENTIONTIME: 6.67979 PRECURSORMZ: 495.1986 PRECURSORTYPE: [M+H]+ @@ -4689,10 +4689,10 @@ 368.08932 5815862.0 495.20059 2433116.0 +NAME: Aminocarb_1 FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O -NAME: Aminocarb_1 RETENTIONTIME: 0.8035756 PRECURSORMZ: 209.129 PRECURSORTYPE: [M+H]+ @@ -4704,10 +4704,10 @@ 137.08363 8823033.0 152.10725 186336.0 +NAME: Aminocarb_2 FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O -NAME: Aminocarb_2 RETENTIONTIME: 1.13997 PRECURSORMZ: 209.129 PRECURSORTYPE: [M+H]+ @@ -4719,10 +4719,10 @@ 137.08363 12201258.0 152.10725 242082.0 +NAME: Propamocarb_1 FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N SMILES: CCCOC(=NCCCN(C)C)O -NAME: Propamocarb_1 RETENTIONTIME: 0.7535679 PRECURSORMZ: 189.1603 PRECURSORTYPE: [M+H]+ @@ -4731,10 +4731,10 @@ 86.0966 201548.0 102.05516 5038638.0 +NAME: Propamocarb_2 FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N SMILES: CCCOC(=NCCCN(C)C)O -NAME: Propamocarb_2 RETENTIONTIME: 1.081971 PRECURSORMZ: 189.1603 PRECURSORTYPE: [M+H]+ @@ -4743,10 +4743,10 @@ 86.0966 107829.0 102.05516 2507023.0 +NAME: Formetanate_1 FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O -NAME: Formetanate_1 RETENTIONTIME: 0.7730471 PRECURSORMZ: 222.1239 PRECURSORTYPE: [M+H]+ @@ -4766,10 +4766,10 @@ 200.05632 2056.0 208.52768 2170.0 +NAME: Formetanate_2 FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O -NAME: Formetanate_2 RETENTIONTIME: 1.13043 PRECURSORMZ: 222.1239 PRECURSORTYPE: [M+H]+ @@ -4791,10 +4791,10 @@ 164.95049 3848.0 165.1024 263802.0 +NAME: Mexacarbate FORMULA: C12H18N2O2 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O -NAME: Mexacarbate RETENTIONTIME: 1.682191 PRECURSORMZ: 223.1443 PRECURSORTYPE: [M+H]+ @@ -4806,10 +4806,10 @@ 151.09932 54847764.0 166.12282 1541928.0 +NAME: Monceren FORMULA: C19H21N2OCl INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 -NAME: Monceren RETENTIONTIME: 7.14553 PRECURSORMZ: 329.1426 PRECURSORTYPE: [M+H]+ @@ -4821,10 +4821,10 @@ 125.01307 512150.0 125.01532 37442116.0 +NAME: Desmedipham FORMULA: C16H16N2O4 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O -NAME: Desmedipham RETENTIONTIME: 6.430396 PRECURSORMZ: 301.1192 PRECURSORTYPE: [M+H]+ @@ -4834,10 +4834,10 @@ 154.04993 1002798.0 182.08162 6480130.0 +NAME: Phenmedipham FORMULA: C16H16N2O4 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O -NAME: Phenmedipham RETENTIONTIME: 6.570995 PRECURSORMZ: 301.1185 PRECURSORTYPE: [M+H]+ diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/convert/msp_out.msp --- a/test-data/convert/msp_out.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/convert/msp_out.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Acephate SCANNUMBER: 1161 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -10,30 +11,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.09368 1128.0 -93.11512 1241.0 -95.10279 1118.0 -101.31465 1152.0 -102.90688 1322.0 -103.98039 1201.0 -112.01607 12289.0 -112.99994 38027.0 -115.00399 1634.0 -124.98121 922.0 -128.97701 9208.0 -132.57193 1350.0 -135.84808 1428.0 -142.99275 16419.0 -147.94205 1750.0 -173.5094 2353.0 - +90.09368 1128.0 +93.11512 1241.0 +95.10279 1118.0 +101.31465 1152.0 +102.90688 1322.0 +103.98039 1201.0 +112.01607 12289.0 +112.99994 38027.0 +115.00399 1634.0 +124.98121 922.0 +128.97701 9208.0 +132.57193 1350.0 +135.84808 1428.0 +142.99275 16419.0 +147.94205 1750.0 +173.5094 2353.0 + +COMPOUND_NAME: Carbaryl SCANNUMBER: 2257 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -46,15 +47,15 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -145.06491 1326147.0 - +145.06491 1326147.0 + +COMPOUND_NAME: Dicrotophos SCANNUMBER: 1516 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -67,19 +68,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -112.074 102027.0 -112.07591 9070987.0 -127.01563 3230337.0 -193.02605 7897744.0 -238.08437 2973124.0 - +112.074 102027.0 +112.07591 9070987.0 +127.01563 3230337.0 +193.02605 7897744.0 +238.08437 2973124.0 + +COMPOUND_NAME: Dimethoate SCANNUMBER: 1865 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -92,22 +93,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -88.0219 548446.0 -124.98233 183861.0 -142.99275 722053.0 -156.95422 80792.0 -170.97 1426256.0 -197.98123 240915.0 -198.96501 5415933.0 -230.00722 497851.0 - +88.0219 548446.0 +124.98233 183861.0 +142.99275 722053.0 +156.95422 80792.0 +170.97 1426256.0 +197.98123 240915.0 +198.96501 5415933.0 +230.00722 497851.0 + +COMPOUND_NAME: Dimethomorph SCANNUMBER: 3852 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -120,36 +121,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -114.05532 468862.0 -125.01571 886745.0 -138.99484 4138370.0 -155.0705 425164.0 -165.05519 15513399.0 -165.06543 350695.0 -195.08057 386226.0 -215.0262 490061.0 -223.07544 702025.0 -227.02576 230514.0 -229.04225 216308.0 -235.07555 241142.0 -238.09914 1323577.0 -242.04929 2449236.0 -243.02142 891584.0 -257.03726 578874.0 -258.04443 3232295.0 -266.0943 358273.0 -270.04492 608851.0 -273.06772 3866006.0 -286.03912 483547.0 -301.06311 4060551.0 - +114.05532 468862.0 +125.01571 886745.0 +138.99484 4138370.0 +155.0705 425164.0 +165.05519 15513399.0 +165.06543 350695.0 +195.08057 386226.0 +215.0262 490061.0 +223.07544 702025.0 +227.02576 230514.0 +229.04225 216308.0 +235.07555 241142.0 +238.09914 1323577.0 +242.04929 2449236.0 +243.02142 891584.0 +257.03726 578874.0 +258.04443 3232295.0 +266.0943 358273.0 +270.04492 608851.0 +273.06772 3866006.0 +286.03912 483547.0 +301.06311 4060551.0 + +COMPOUND_NAME: Methamidophos SCANNUMBER: 1009 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -162,18 +163,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -98.00042 37721.0 -109.98272 71172.0 -112.01607 2867923.0 -127.99321 75837.0 - +98.00042 37721.0 +109.98272 71172.0 +112.01607 2867923.0 +127.99321 75837.0 + +COMPOUND_NAME: Mevinphos SCANNUMBER: 1924 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -186,18 +187,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -99.04416 295529.0 -127.01563 1960973.0 -193.02605 1150190.0 -225.05209 101872.0 - +99.04416 295529.0 +127.01563 1960973.0 +193.02605 1150190.0 +225.05209 101872.0 + +COMPOUND_NAME: Omethoate SCANNUMBER: 1246 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -210,19 +211,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -104.01654 86844.0 -124.98233 194375.0 -127.01563 4696021.0 -128.97701 47970.0 -142.99275 4310988.0 - +104.01654 86844.0 +124.98233 194375.0 +127.01563 4696021.0 +128.97701 47970.0 +142.99275 4310988.0 + +COMPOUND_NAME: Temephos SCANNUMBER: 5447 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -235,58 +236,58 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -124.98233 218400.0 -125.00596 124192.0 -127.01563 590561.0 -139.02167 79978.0 -139.05467 105470.0 -140.95975 428071.0 -142.99275 7482486.0 -154.99849 619650.0 -157.00861 365474.0 -171.02641 502869.0 -172.03448 151150.0 -183.02695 176056.0 -184.03453 206568.0 -187.02121 240339.0 -199.02151 245544.0 -200.02902 385101.0 -201.03729 198527.0 -211.03268 88063.0 -215.01689 538632.0 -217.03214 259530.0 -218.98798 87371.0 -219.02972 94609.0 -230.99336 108101.0 -232.03233 244260.0 -233.00958 88058.0 -247.02538 224924.0 -248.03291 127038.0 -261.98486 132283.0 -262.99268 185876.0 -264.00052 186556.0 -278.98856 208891.0 -293.00336 81563.0 -293.99384 84250.0 -294.96494 87413.0 -296.99844 481380.0 -298.0065 151600.0 -311.01453 119733.0 -313.01282 181581.0 -327.99893 299098.0 -341.00787 2218540.0 -342.01566 293721.0 -356.03104 227870.0 -357.03922 75786.0 -387.9765 125383.0 - +124.98233 218400.0 +125.00596 124192.0 +127.01563 590561.0 +139.02167 79978.0 +139.05467 105470.0 +140.95975 428071.0 +142.99275 7482486.0 +154.99849 619650.0 +157.00861 365474.0 +171.02641 502869.0 +172.03448 151150.0 +183.02695 176056.0 +184.03453 206568.0 +187.02121 240339.0 +199.02151 245544.0 +200.02902 385101.0 +201.03729 198527.0 +211.03268 88063.0 +215.01689 538632.0 +217.03214 259530.0 +218.98798 87371.0 +219.02972 94609.0 +230.99336 108101.0 +232.03233 244260.0 +233.00958 88058.0 +247.02538 224924.0 +248.03291 127038.0 +261.98486 132283.0 +262.99268 185876.0 +264.00052 186556.0 +278.98856 208891.0 +293.00336 81563.0 +293.99384 84250.0 +294.96494 87413.0 +296.99844 481380.0 +298.0065 151600.0 +311.01453 119733.0 +313.01282 181581.0 +327.99893 299098.0 +341.00787 2218540.0 +342.01566 293721.0 +356.03104 227870.0 +357.03922 75786.0 +387.9765 125383.0 + +COMPOUND_NAME: Trichlorfon SCANNUMBER: 1625 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -299,18 +300,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -93.01007 104589.0 -97.00512 72293.0 -112.99994 32292.0 -127.01563 3150219.0 - +93.01007 104589.0 +97.00512 72293.0 +112.99994 32292.0 +127.01563 3150219.0 + +COMPOUND_NAME: Vamidothion SCANNUMBER: 2002 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -323,17 +324,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -118.03215 464396.0 -146.06366 10321336.0 -288.04907 1456244.0 - +118.03215 464396.0 +146.06366 10321336.0 +288.04907 1456244.0 + +COMPOUND_NAME: Aldicarb sulfone SCANNUMBER: 1209 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -346,23 +347,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 -106.03234 330646.0 -120.04782 16624.0 -148.03964 11931.0 -148.04301 1170924.0 -166.05334 738329.0 -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 - +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +COMPOUND_NAME: Benfuracarb SCANNUMBER: 4766 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -375,36 +376,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -90.03748 30498.0 -102.00096 69259.0 -109.02874 31641.0 -111.08049 29319.0 -112.07591 44046.0 -115.05431 43630.0 -116.07085 30236.0 -125.00558 53990.0 -133.0649 58728.0 -137.05998 23811.0 -143.04921 51685.0 -144.05734 107852.0 -149.04198 61180.0 -153.0369 175741.0 -158.11797 70456.0 -161.06012 99721.0 -162.0676 971826.0 -167.01654 45521.0 -167.05246 131346.0 -171.0114 23364.0 -177.03709 172641.0 -195.04765 2265269.0 - +90.03748 30498.0 +102.00096 69259.0 +109.02874 31641.0 +111.08049 29319.0 +112.07591 44046.0 +115.05431 43630.0 +116.07085 30236.0 +125.00558 53990.0 +133.0649 58728.0 +137.05998 23811.0 +143.04921 51685.0 +144.05734 107852.0 +149.04198 61180.0 +153.0369 175741.0 +158.11797 70456.0 +161.06012 99721.0 +162.0676 971826.0 +167.01654 45521.0 +167.05246 131346.0 +171.0114 23364.0 +177.03709 172641.0 +195.04765 2265269.0 + +COMPOUND_NAME: Butoxycarboxim SCANNUMBER: 1209 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -417,23 +418,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -86.06018 763151.0 -106.03234 330646.0 -120.04782 16624.0 -148.03964 11931.0 -148.04301 1170924.0 -166.05334 738329.0 -208.9567 12192.0 -223.06381 99297.0 -223.07454 90546.0 - +86.06018 763151.0 +106.03234 330646.0 +120.04782 16624.0 +148.03964 11931.0 +148.04301 1170924.0 +166.05334 738329.0 +208.9567 12192.0 +223.06381 99297.0 +223.07454 90546.0 + +COMPOUND_NAME: Furathiocarb SCANNUMBER: 4928 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -446,63 +447,63 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 -87.02665 170322.0 -90.03748 426298.0 -91.05442 232061.0 -95.04954 175219.0 -97.01102 504855.0 -105.0702 848188.0 -107.04936 404555.0 -107.08593 329012.0 -109.02874 370826.0 -109.0651 289619.0 -111.0808 200502.0 -115.05464 651489.0 -116.06246 367386.0 -117.07032 300497.0 -118.07793 135317.0 -121.06524 216247.0 -122.03665 593314.0 -123.04434 862460.0 -125.00596 4842440.0 -131.04935 572523.0 -133.0649 1461373.0 -134.01871 277355.0 -134.07285 254631.0 -135.08093 991426.0 -137.05998 186090.0 -139.02167 356706.0 -139.05775 475631.0 -143.04967 427124.0 -144.05734 1163702.0 -145.0649 273080.0 -146.07314 822073.0 -147.04451 460929.0 -147.08089 234097.0 -149.00584 154496.0 -149.04247 1446405.0 -149.06004 3536863.0 -153.00082 192002.0 -153.0374 1282857.0 -161.06012 1492726.0 -162.0676 9461931.0 -163.07562 216378.0 -164.08348 6924294.0 -165.09103 228313.0 -167.01654 354658.0 -167.05304 10929155.0 -171.0114 128914.0 -177.03709 3978125.0 -180.02414 213051.0 -195.04765 11849349.0 - +87.02665 170322.0 +90.03748 426298.0 +91.05442 232061.0 +95.04954 175219.0 +97.01102 504855.0 +105.0702 848188.0 +107.04936 404555.0 +107.08593 329012.0 +109.02874 370826.0 +109.0651 289619.0 +111.0808 200502.0 +115.05464 651489.0 +116.06246 367386.0 +117.07032 300497.0 +118.07793 135317.0 +121.06524 216247.0 +122.03665 593314.0 +123.04434 862460.0 +125.00596 4842440.0 +131.04935 572523.0 +133.0649 1461373.0 +134.01871 277355.0 +134.07285 254631.0 +135.08093 991426.0 +137.05998 186090.0 +139.02167 356706.0 +139.05775 475631.0 +143.04967 427124.0 +144.05734 1163702.0 +145.0649 273080.0 +146.07314 822073.0 +147.04451 460929.0 +147.08089 234097.0 +149.00584 154496.0 +149.04247 1446405.0 +149.06004 3536863.0 +153.00082 192002.0 +153.0374 1282857.0 +161.06012 1492726.0 +162.0676 9461931.0 +163.07562 216378.0 +164.08348 6924294.0 +165.09103 228313.0 +167.01654 354658.0 +167.05304 10929155.0 +171.0114 128914.0 +177.03709 3978125.0 +180.02414 213051.0 +195.04765 11849349.0 + +COMPOUND_NAME: Methabenzthiazuron SCANNUMBER: 3333 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -515,22 +516,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 456372.0 -109.01102 367319.0 -123.01394 375280.0 -124.02193 2568680.0 -132.06825 123566.0 -150.02492 9399192.0 -163.03316 152108.0 -165.04836 9598566.0 - +92.0498 456372.0 +109.01102 367319.0 +123.01394 375280.0 +124.02193 2568680.0 +132.06825 123566.0 +150.02492 9399192.0 +163.03316 152108.0 +165.04836 9598566.0 + +COMPOUND_NAME: Tebuthiuron SCANNUMBER: 1984 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -543,23 +544,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -88.0219 230604.0 -89.01719 2030070.0 -101.04233 435137.0 -116.0279 20609154.0 -141.04826 319289.0 -142.04346 1851694.0 -156.05936 1133851.0 -157.06721 6762498.0 -172.09081 12592908.0 - +88.0219 230604.0 +89.01719 2030070.0 +101.04233 435137.0 +116.0279 20609154.0 +141.04826 319289.0 +142.04346 1851694.0 +156.05936 1133851.0 +157.06721 6762498.0 +172.09081 12592908.0 + +COMPOUND_NAME: Thidiazuron SCANNUMBER: 2185 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -572,21 +573,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.04957 154355.0 -94.0652 188105.0 -95.04929 172328.0 -102.0123 2547264.0 -105.04477 127605.0 -120.04464 76344.0 -127.99126 615346.0 - +92.04957 154355.0 +94.0652 188105.0 +95.04929 172328.0 +102.0123 2547264.0 +105.04477 127605.0 +120.04464 76344.0 +127.99126 615346.0 + +COMPOUND_NAME: Ethiofencarb SCANNUMBER: 2307 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -599,20 +600,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 42106.0 -105.04477 32913.0 -107.04936 243964.0 -120.08101 4266.0 -134.0966 5759.0 -147.93529 2678.0 - +95.04929 42106.0 +105.04477 32913.0 +107.04936 243964.0 +120.08101 4266.0 +134.0966 5759.0 +147.93529 2678.0 + +COMPOUND_NAME: Methiocarb SCANNUMBER: 2724 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -625,18 +626,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -121.06488 799606.0 -122.07284 96691.0 -169.06853 4882474.0 -226.08951 145633.0 - +121.06488 799606.0 +122.07284 96691.0 +169.06853 4882474.0 +226.08951 145633.0 + +COMPOUND_NAME: Carbofuran SCANNUMBER: 1753 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -649,24 +650,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05442 804154.0 -95.04929 737907.0 -105.03379 225770.0 -105.04506 153330.0 -111.04436 105844.0 -119.04944 164758.0 -119.0857 227890.0 -123.04434 10121862.0 -137.05997 448261.0 -147.08089 104307.0 - +91.05442 804154.0 +95.04929 737907.0 +105.03379 225770.0 +105.04506 153330.0 +111.04436 105844.0 +119.04944 164758.0 +119.0857 227890.0 +123.04434 10121862.0 +137.05997 448261.0 +147.08089 104307.0 + +COMPOUND_NAME: Chloroxuron SCANNUMBER: 4866 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -679,48 +680,48 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -94.04169 27706.0 -98.99973 58512.0 -106.06546 243512.0 -118.06519 562204.0 -119.07315 45536.0 -120.081 78773.0 -126.99488 83528.0 -128.06239 310868.0 -129.01042 87060.0 -139.00583 288886.0 -145.0649 99810.0 -146.06033 24021.0 -147.06796 35662.0 -149.01559 36207.0 -152.00261 21619.0 -154.06534 101982.0 -155.06065 198243.0 -155.07309 108829.0 -163.03091 1196885.0 -163.08679 138657.0 -164.09476 19883.0 -168.05711 61850.0 -173.50755 33783.0 -175.03131 42262.0 -182.05989 34322.0 -183.06813 160230.0 -190.04181 279261.0 -191.02574 49125.0 -211.06313 28451.0 -218.03699 1977628.0 -219.04449 20961.0 -233.15379 75598.0 -246.03224 40845.0 -249.18484 96150.0 - +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 + +COMPOUND_NAME: Chlortoluron SCANNUMBER: 2586 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -733,28 +734,28 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -89.03883 57032.0 -95.04929 125786.0 -96.04461 17062.0 -98.99973 31149.0 -104.04956 355337.0 -105.04477 72262.0 -105.05748 49060.0 -113.01541 282031.0 -125.01533 380427.0 -132.04463 44913.0 -133.05254 86668.0 -140.02612 1662428.0 -153.02165 91587.0 -168.02145 83345.0 - +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 + +COMPOUND_NAME: Cycluron SCANNUMBER: 2273 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -767,18 +768,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.07108 1303776.0 -111.11694 18709.0 -147.92079 14411.0 -147.93768 15209.0 - +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 + +COMPOUND_NAME: Diethofencarb SCANNUMBER: 3582 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -791,21 +792,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -152.07103 98482.0 -180.06563 117586.0 -180.10194 441784.0 -198.0762 507187.0 -208.09682 172166.0 -226.10776 6612320.0 -268.15411 115526.0 - +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 + +COMPOUND_NAME: Diflubenzuron SCANNUMBER: 5619 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -818,17 +819,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -141.01498 340685.0 -158.04167 9035608.0 -311.03952 2283440.0 - +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 + +COMPOUND_NAME: Diuron SCANNUMBER: 3192 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -841,22 +842,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -123.99487 30141.0 -125.00295 82231.0 -132.96072 233186.0 -151.03258 25890.0 -152.99777 66942.0 -159.97182 940217.0 -172.96721 73012.0 -187.96654 38425.0 - +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 + +COMPOUND_NAME: Dioxacarb SCANNUMBER: 1320 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -869,20 +870,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -95.04929 26554.0 -123.04434 805609.0 -162.05486 264649.0 -167.07042 1519113.0 -208.95668 21966.0 -224.12801 18664.0 - +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 + +COMPOUND_NAME: Bendiocarb SCANNUMBER: 1667 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -895,18 +896,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -109.02843 576717.0 -167.07042 2075283.0 -224.092 50305.0 -224.12801 22894.0 - +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 + +COMPOUND_NAME: Fenobucarb SCANNUMBER: 2735 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -919,19 +920,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -95.04929 2304002.0 -151.1118 339052.0 -152.07103 1283617.0 -208.13309 261671.0 -208.15242 67196.0 - +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 + +COMPOUND_NAME: Flufenoxuron SCANNUMBER: 7794 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -944,23 +945,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -140.03102 198040.0 -141.01498 8731300.0 -141.02489 125031.0 -158.04167 5469943.0 -306.03055 226666.0 -326.76685 460767.0 -328.76389 301405.0 -407.68225 401379.0 -409.68002 103253.0 - +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +COMPOUND_NAME: Fluometuron SCANNUMBER: 1879 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -973,28 +974,28 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -133.02617 72647.0 -140.03056 412576.0 -141.02579 30382.0 -145.02599 1001995.0 -148.03093 43335.0 -160.03375 16242.0 -160.037 1435798.0 -163.0365 19807.0 -168.02554 576288.0 -173.03194 272722.0 -173.50755 34131.0 -178.04784 113811.0 -188.03226 109696.0 -192.06305 82452.0 - +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 + +COMPOUND_NAME: Forchlorfenuron SCANNUMBER: 3521 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1007,20 +1008,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.04498 1144138.0 -94.06544 222850.0 -111.05567 15214406.0 -129.02182 20609304.0 -137.03458 1954463.0 -155.00107 2962225.0 - +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 + +COMPOUND_NAME: 3-Hydroxycarbofuran SCANNUMBER: 1109 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1033,21 +1034,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -135.08051 61121.0 -163.07562 1270756.0 -181.08611 3459316.0 -207.06541 67306.0 -208.95668 38515.0 -220.09669 446913.0 -238.10802 398788.0 - +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 + +COMPOUND_NAME: Indoxacarb SCANNUMBER: 7519 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1060,52 +1061,52 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 -104.04956 303700.0 -127.04175 99545.0 -128.06201 117126.0 -132.04463 290691.0 -134.0237 264912.0 -137.0152 94534.0 -142.06526 75186.0 -149.01559 214826.0 -150.0106 1405054.0 -155.06065 232073.0 -160.05058 254333.0 -162.01057 1521152.0 -163.01862 86648.0 -163.03091 132653.0 -164.02652 208730.0 -165.03412 90438.0 -167.0258 357529.0 -168.02145 1690027.0 -174.99464 101678.0 -177.01054 92638.0 -177.03394 231314.0 -179.02611 358184.0 -180.02089 413839.0 -182.03682 119810.0 -189.02151 643960.0 -190.00526 1446936.0 -190.04744 486518.0 -194.03688 93119.0 -195.02061 551503.0 -203.01863 7362278.0 -204.00897 308332.0 -207.02065 269934.0 -208.01628 221573.0 -215.04312 81774.0 -217.01668 489943.0 -218.04218 536326.0 -219.03232 457473.0 -223.01553 87858.0 - +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 + +COMPOUND_NAME: Iprovalicarb SCANNUMBER: 3798 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1118,23 +1119,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -116.07085 2061421.0 -117.10262 213026.0 -119.0857 8088768.0 -144.06569 976637.0 -158.11795 349762.0 -161.09248 110448.0 -186.11298 1809182.0 -203.13902 3619220.0 -321.21719 658523.0 - +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 + +COMPOUND_NAME: Isoproturon SCANNUMBER: 2221 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1147,41 +1148,41 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -91.05442 804905.0 -92.04957 254047.0 -93.0575 33128.0 -93.07003 116103.0 -94.06519 63492.0 -95.04929 164116.0 -103.05439 51947.0 -104.0621 43995.0 -105.04477 78368.0 -105.06991 101627.0 -106.06517 86652.0 -107.08415 19657.0 -107.08563 575392.0 -108.08108 26529.0 -109.0651 34575.0 -115.05431 109513.0 -117.06998 312366.0 -118.06519 123299.0 -119.0606 36796.0 -119.07315 606574.0 -120.04464 242145.0 -132.08089 72884.0 -134.0966 1730390.0 -137.09615 58215.0 -147.0919 129941.0 -162.09142 42617.0 -165.10242 74899.0 - +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 + +COMPOUND_NAME: Linuron SCANNUMBER: 3991 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1194,31 +1195,31 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -123.99524 160993.0 -125.00295 934482.0 -126.01085 53171.0 -127.0187 34132.0 -132.96072 2098030.0 -133.96875 42332.0 -142.00574 58394.0 -153.02165 907640.0 -154.02942 31975.0 -159.97182 1453641.0 -160.97951 1564652.0 -165.02161 76894.0 -167.0009 34764.0 -173.98759 32777.0 -181.0168 457538.0 -182.02429 570846.0 -216.99352 182540.0 - +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 + +COMPOUND_NAME: Metobromuron SCANNUMBER: 2948 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1231,29 +1232,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -90.03403 60649.0 -91.04183 2389714.0 -92.04957 214805.0 -93.0575 47461.0 -110.06014 105724.0 -119.0606 1438162.0 -120.06829 52547.0 -131.06062 84354.0 -142.94916 1281698.0 -147.05553 745419.0 -148.06332 717928.0 -169.95995 3654354.0 -170.96819 2866842.0 -183.97557 70285.0 -226.98169 352678.0 - +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 + +COMPOUND_NAME: Monolinuron SCANNUMBER: 2345 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1266,30 +1267,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -90.03403 245033.0 -91.04183 266487.0 -92.0498 149734.0 -93.0575 65470.0 -98.99973 5081895.0 -100.00744 171810.0 -119.0606 1725493.0 -120.06829 76212.0 -126.01085 4292995.0 -127.01831 4179362.0 -131.06062 91755.0 -140.02657 95768.0 -141.02174 52283.0 -147.05553 873918.0 -148.06332 1071865.0 -183.03224 448058.0 - +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 + +COMPOUND_NAME: Fenoxycarb SCANNUMBER: 6056 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1302,18 +1303,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -88.03963 3398675.0 -116.07085 7870537.0 -256.09756 3714539.0 -302.13986 4154405.0 - +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 + +COMPOUND_NAME: Fenuron SCANNUMBER: 1173 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1326,22 +1327,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -90.94795 13666.0 -92.04957 465012.0 -93.0575 10288.0 -95.0478 10698.0 -95.04929 620773.0 -104.96333 7099.0 -105.04477 391134.0 -120.04464 89335.0 - +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 + +COMPOUND_NAME: Isoprocarb SCANNUMBER: 2001 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1354,18 +1355,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -95.04929 1741248.0 -137.09615 1255669.0 -152.07103 658146.0 -194.11743 393850.0 - +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +COMPOUND_NAME: Pyraclostrobin SCANNUMBER: 8910 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1378,25 +1379,25 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -162.0554 983545.0 -163.06332 1950324.0 -164.07108 4818863.0 -194.08186 23217608.0 -296.05423 282175.0 -296.05969 5986147.0 -324.05402 1024635.0 -356.07611 701579.0 -356.08151 2958382.0 -357.08807 317478.0 -388.10776 6476718.0 - +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 + +COMPOUND_NAME: Siduron_1 SCANNUMBER: 3358 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1409,22 +1410,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.0498 933541.0 -93.0575 170423.0 -94.06544 14211722.0 -95.04929 2073643.0 -97.10134 599721.0 -105.04506 1075144.0 -120.04464 1602718.0 -137.07117 1760320.0 - +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 + +COMPOUND_NAME: Siduron_2 SCANNUMBER: 3451 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1437,22 +1438,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -92.04957 227079.0 -93.0575 48287.0 -94.06519 3308508.0 -95.04929 491391.0 -97.10134 147324.0 -105.04477 331107.0 -120.04464 414038.0 -137.07117 494688.0 - +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 + +COMPOUND_NAME: Thiobencarb SCANNUMBER: 6489 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1465,17 +1466,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -89.03883 1114558.0 -98.99973 585236.0 -125.01533 28327212.0 - +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 + +COMPOUND_NAME: Triflumuron SCANNUMBER: 5946 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1488,21 +1489,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -113.01541 658622.0 -129.01042 138249.0 -138.011 140957.0 -138.99484 9851099.0 -139.00452 474854.0 -156.02116 3353307.0 -178.04784 200379.0 - +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 + +COMPOUND_NAME: Propham SCANNUMBER: 3629 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1515,27 +1516,27 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -91.05442 8291.0 -93.0575 2806.0 -95.04929 8647.0 -96.04461 67785.0 -97.02845 206258.0 -105.0335 4841.0 -105.04477 6538.0 -106.02882 185730.0 -109.02843 2611.0 -117.0574 2236.0 -124.03935 187312.0 -134.0237 14609.0 -152.0343 3135.0 - +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 + +COMPOUND_NAME: Propoxur SCANNUMBER: 1562 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1548,20 +1549,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -93.03366 11976.0 -111.04436 1112660.0 -153.09126 254920.0 -168.06589 785437.0 -199.97662 26875.0 -210.11256 38244.0 - +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 + +COMPOUND_NAME: Neburon SCANNUMBER: 4942 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1574,26 +1575,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -88.11217 614563.0 -114.09161 31817.0 -123.99487 30163.0 -125.00258 66386.0 -127.01831 315476.0 -132.96072 198326.0 -152.99777 149347.0 -159.97182 1502459.0 -161.98734 127589.0 -172.9666 45053.0 -173.50816 20256.0 -187.96652 106090.0 - +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 + +COMPOUND_NAME: Pirimicarb SCANNUMBER: 1410 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1606,30 +1607,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.07622 1062158.0 -94.05271 17085.0 -109.07641 1234692.0 -123.0557 18419.0 -124.06345 155955.0 -137.07117 726268.0 -138.0789 659866.0 -139.08681 37108.0 -150.10287 446134.0 -152.08211 433568.0 -166.09756 38582.0 -167.10577 250650.0 -168.11327 14402.0 -180.11363 53047.0 -182.12914 1046026.0 -195.16029 68565.0 - +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 + +COMPOUND_NAME: Promecarb SCANNUMBER: 3089 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1642,17 +1643,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -109.0651 1911986.0 -151.1118 3833728.0 -208.13309 173991.0 - +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 + +COMPOUND_NAME: Ametryn SCANNUMBER: 2984 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1665,29 +1666,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 494786.0 -91.03273 2410460.0 -96.05421 57071.0 -96.05572 4102907.0 -102.03746 125646.0 -110.04619 527391.0 -113.08218 433234.0 -116.0279 3479269.0 -138.07761 1659836.0 -140.09331 43027.0 -144.05919 1428619.0 -158.04967 1355067.0 -184.06534 61690.0 -186.08095 4152044.0 -228.12772 94575.0 - +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 + +COMPOUND_NAME: Azoxystrobin SCANNUMBER: 7002 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1700,60 +1701,60 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 -120.04499 298934.0 -129.04543 475852.0 -130.0406 263606.0 -133.05293 386291.0 -134.06076 1413032.0 -141.04556 164042.0 -143.06114 793237.0 -145.02927 438571.0 -145.0527 469026.0 -155.06116 174099.0 -156.04523 1265874.0 -169.04019 657911.0 -170.04799 171763.0 -171.03239 360415.0 -171.05582 571918.0 -172.03992 1796369.0 -173.04782 282353.0 -177.05542 349400.0 -182.04868 292236.0 -182.0724 305597.0 -183.05617 4029271.0 -199.05089 723420.0 -200.03506 1025293.0 -201.04263 1807636.0 -201.06636 510108.0 -210.04311 1974682.0 -210.0668 342264.0 -211.05078 355209.0 -216.06657 1168439.0 -246.07988 182890.0 -272.0834 1282380.0 -273.06769 795436.0 -273.0907 1168355.0 -274.07443 221912.0 -275.08304 260482.0 -287.08322 453884.0 -288.06744 172169.0 -300.07855 1244681.0 -301.08551 3241347.0 -312.07855 219216.0 -315.10245 205186.0 -316.10916 292099.0 -328.07382 3766201.0 -329.08087 15964814.0 -344.10461 2718360.0 -372.10004 167044.0 - +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 + +COMPOUND_NAME: Benalaxyl SCANNUMBER: 7850 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1766,22 +1767,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05441 11560916.0 -105.0702 367839.0 -106.06546 647312.0 -120.081 385637.0 -121.08883 11501126.0 -122.09673 517871.0 -133.08878 546024.0 -148.11217 23207426.0 - +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 + +COMPOUND_NAME: Boscalid SCANNUMBER: 6328 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1794,41 +1795,41 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 -96.04461 588528.0 -111.99506 131288.0 -112.03961 562594.0 -114.01087 183518.0 -130.00558 256565.0 -139.99011 1220289.0 -152.06248 66998.0 -216.08105 60699.0 -227.07349 93814.0 -228.08148 96430.0 -229.08876 93365.0 -230.03716 77307.0 -238.04195 58994.0 -242.08464 181011.0 -243.09259 680474.0 -244.09969 317520.0 -253.07672 424600.0 -254.08458 657164.0 -264.05807 118437.0 -270.07944 187992.0 -271.08762 5868577.0 -272.09424 5476461.0 -279.0686 68522.0 -289.05276 1245064.0 -305.04871 107573.0 -306.05643 72921.0 -307.06335 2958245.0 - +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 + +COMPOUND_NAME: Carbetamide SCANNUMBER: 2756 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1841,26 +1842,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.07622 86855.0 -100.07591 86451.0 -118.08654 1614784.0 -120.04464 757563.0 -126.01047 99599.0 -138.05496 54640.0 -144.06567 88684.0 -164.0705 45687.0 -192.0659 2143350.0 -237.07993 102575.0 -237.09068 314588.0 -237.12401 187935.0 - +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 + +COMPOUND_NAME: Carfentrazone ethyl SCANNUMBER: 6914 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1873,89 +1874,89 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 -87.03558 102938.0 -92.03108 108928.0 -140.99028 93612.0 -168.00159 290200.0 -168.98535 256214.0 -169.00954 280404.0 -169.99326 139258.0 -176.0387 59605.0 -176.96758 2472383.0 -183.0123 267100.0 -183.99632 81664.0 -186.01216 91455.0 -194.98845 136592.0 -195.99637 326492.0 -197.00471 52605.0 -201.9623 154634.0 -203.97847 447264.0 -204.96245 1832179.0 -206.02895 92544.0 -207.03662 171674.0 -209.02803 384802.0 -209.99982 113563.0 -211.00719 472507.0 -212.01517 66934.0 -213.00288 312895.0 -214.01096 51013.0 -215.02534 55407.0 -220.9915 95557.0 -221.97609 58129.0 -222.00006 181469.0 -223.00748 74723.0 -223.9912 1241221.0 -226.03568 99992.0 -227.98999 56867.0 -228.9734 154659.0 -228.99759 849754.0 -229.9576 291454.0 -230.96507 364210.0 -231.97353 309882.0 -232.98094 634253.0 -233.00957 190835.0 -233.99303 64478.0 -236.01566 50291.0 -239.00291 79639.0 -240.99757 4112806.0 -242.00581 1279056.0 -246.98367 100821.0 -248.98016 83634.0 -248.9865 48588.0 -249.9944 112801.0 -251.02658 84213.0 -252.03403 720952.0 -256.96869 464576.0 -257.95212 120792.0 -258.96021 600062.0 -261.00433 486923.0 -268.00449 56951.0 -268.99277 70677.0 -270.00082 107703.0 -270.98462 439596.0 -274.97897 367619.0 -276.97476 4577284.0 -280.02945 127558.0 -282.0246 396042.0 -284.96323 117220.0 -288.01102 1894072.0 -290.03122 319337.0 -298.97946 85527.0 -302.03137 2921622.0 -303.0383 181158.0 -316.00662 372285.0 -318.00153 484008.0 -320.04153 58056.0 -338.00775 410316.0 -345.99677 2618042.0 - +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 + +COMPOUND_NAME: Chlorantraniliprole SCANNUMBER: 5260 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1968,18 +1969,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -283.92297 5735542.0 -450.93774 4907420.0 -463.96796 71876.0 -481.97949 1501231.0 - +283.92297 5735542.0 +450.93774 4907420.0 +463.96796 71876.0 +481.97949 1501231.0 + +COMPOUND_NAME: Clofentezine SCANNUMBER: 9818 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -1992,19 +1993,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -92.0498 44376.0 -102.03414 382179.0 -120.04463 495630.0 -130.04021 2783936.0 -138.01057 2494447.0 - +92.0498 44376.0 +102.03414 382179.0 +120.04463 495630.0 +130.04021 2783936.0 +138.01057 2494447.0 + +COMPOUND_NAME: Cyprodinil SCANNUMBER: 5584 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2017,82 +2018,82 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 -89.03882 250501.0 -91.05441 2917894.0 -92.0498 1832571.0 -92.06236 327913.0 -93.0575 7935048.0 -94.06544 551055.0 -95.04928 1106686.0 -104.04984 578815.0 -105.04505 751939.0 -106.06546 3348979.0 -107.07314 366893.0 -108.06842 996581.0 -108.08108 5293585.0 -109.0761 435067.0 -110.06014 373109.0 -115.0543 340655.0 -116.0497 1136768.0 -117.0574 936588.0 -118.05279 3491518.0 -118.06519 1243941.0 -119.06059 3591314.0 -123.09197 364628.0 -124.07606 563904.0 -130.06528 192669.0 -131.06062 1377516.0 -132.06825 1932161.0 -133.07642 3211678.0 -134.06033 753709.0 -142.06525 584454.0 -143.06068 1778669.0 -143.07307 279220.0 -144.05594 191195.0 -144.08099 2104332.0 -145.07616 882365.0 -149.07127 251299.0 -156.06825 169085.0 -157.0762 329957.0 -158.0838 181590.0 -159.09198 963940.0 -165.06998 303199.0 -167.06058 287846.0 -167.07332 1087973.0 -168.06824 523675.0 -168.08109 896186.0 -169.07619 575896.0 -170.0843 204211.0 -171.09184 238779.0 -181.07629 410526.0 -182.08427 540213.0 -182.09682 243307.0 -183.07944 619682.0 -183.09206 583441.0 -184.08746 1461784.0 -185.10789 904319.0 -191.07323 180652.0 -193.07642 1237200.0 -194.08405 2240403.0 -196.08698 270421.0 -197.09528 430359.0 -198.10313 664506.0 -199.11044 212040.0 -207.0918 1191559.0 -208.10004 666594.0 -209.10754 1644491.0 -210.10275 4134248.0 -211.11086 699261.0 -224.1181 912227.0 -226.13422 16374867.0 - +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 +165.06998 303199.0 +167.06058 287846.0 +167.07332 1087973.0 +168.06824 523675.0 +168.08109 896186.0 +169.07619 575896.0 +170.0843 204211.0 +171.09184 238779.0 +181.07629 410526.0 +182.08427 540213.0 +182.09682 243307.0 +183.07944 619682.0 +183.09206 583441.0 +184.08746 1461784.0 +185.10789 904319.0 +191.07323 180652.0 +193.07642 1237200.0 +194.08405 2240403.0 +196.08698 270421.0 +197.09528 430359.0 +198.10313 664506.0 +199.11044 212040.0 +207.0918 1191559.0 +208.10004 666594.0 +209.10754 1644491.0 +210.10275 4134248.0 +211.11086 699261.0 +224.1181 912227.0 +226.13422 16374867.0 + +COMPOUND_NAME: Cyromazine_1 SCANNUMBER: 614 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2105,23 +2106,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -85.05116 569181.0 -108.05576 364390.0 -110.0462 49797.0 -125.08251 178192.0 -127.07288 24861.0 -139.07271 33973.0 -150.0777 7345.0 -151.07292 35146.0 -167.10403 54669.0 - +85.05116 569181.0 +108.05576 364390.0 +110.0462 49797.0 +125.08251 178192.0 +127.07288 24861.0 +139.07271 33973.0 +150.0777 7345.0 +151.07292 35146.0 +167.10403 54669.0 + +COMPOUND_NAME: Cyromazine_2 SCANNUMBER: 946 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2134,26 +2135,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -85.05095 323769.0 -100.08693 5287.0 -108.05576 223896.0 -110.0462 30873.0 -112.06189 4105.0 -125.08213 95867.0 -127.07288 11228.0 -139.07271 22781.0 -150.0777 3986.0 -151.07292 16833.0 -155.01868 3272.0 -167.10403 33800.0 - +85.05095 323769.0 +100.08693 5287.0 +108.05576 223896.0 +110.0462 30873.0 +112.06189 4105.0 +125.08213 95867.0 +127.07288 11228.0 +139.07271 22781.0 +150.0777 3986.0 +151.07292 16833.0 +155.01868 3272.0 +167.10403 33800.0 + +COMPOUND_NAME: Dimoxystrobin SCANNUMBER: 7508 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2166,39 +2167,39 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -89.03882 267042.0 -91.05465 1177860.0 -92.05786 587003.0 -106.06546 63219.0 -116.0497 4287725.0 -117.0574 207058.0 -118.06553 62777.0 -121.06523 72575.0 -121.08883 992075.0 -122.09238 613096.0 -134.06033 559976.0 -135.08092 79495.0 -148.07639 58182.0 -148.11266 1671042.0 -149.10986 53924.0 -149.11572 1649040.0 -178.0778 129475.0 -180.08119 207313.0 -193.10162 104706.0 -194.09711 110382.0 -195.10469 223024.0 -221.09647 105352.0 -222.09152 46935.0 -222.10396 66419.0 -223.09956 719508.0 - +89.03882 267042.0 +91.05465 1177860.0 +92.05786 587003.0 +106.06546 63219.0 +116.0497 4287725.0 +117.0574 207058.0 +118.06553 62777.0 +121.06523 72575.0 +121.08883 992075.0 +122.09238 613096.0 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LC-ESI-Orbitrap NUM PEAKS: 90 -91.04206 117996.0 -91.05465 106024.0 -92.0498 87696.0 -93.05774 260654.0 -94.04169 108699.0 -95.04953 62385.0 -95.06073 350683.0 -96.06861 923552.0 -104.04984 232471.0 -106.06546 218843.0 -107.02439 77423.0 -107.04966 430579.0 -109.04004 148437.0 -110.0716 266167.0 -111.05566 267693.0 -112.06348 143921.0 -113.07121 165810.0 -117.05774 475621.0 -118.06553 207059.0 -121.0638 98676.0 -121.07632 211577.0 -122.07175 1015735.0 -123.05569 588803.0 -124.05084 136544.0 -129.05762 234973.0 -130.06567 646047.0 -131.06102 64470.0 -131.07352 162979.0 -132.04504 124496.0 -132.06866 204911.0 -135.04469 1656891.0 -136.05099 82782.0 -137.05911 95506.0 -138.06671 5569473.0 -139.0507 103856.0 -141.05769 86459.0 -142.05298 63910.0 -142.0657 196862.0 -143.06068 233150.0 -143.07355 214610.0 -144.0448 925002.0 -144.06847 64229.0 -144.08099 258802.0 -145.0527 116335.0 -145.06537 86828.0 -145.07661 796518.0 -146.06033 143788.0 -146.08401 227348.0 -155.04976 327910.0 -155.06065 279544.0 -156.06877 75745.0 -157.05295 67758.0 -157.0614 631707.0 -157.0762 440265.0 -158.06033 63862.0 -158.08434 1135306.0 -159.06828 1092296.0 -159.09198 191557.0 -160.07613 68662.0 -169.07677 248853.0 -170.06049 475510.0 -170.0843 65958.0 -171.05582 124587.0 -171.09184 186652.0 -172.07626 63322.0 -172.08717 90299.0 -173.07166 613565.0 -174.07939 186701.0 -174.10281 124566.0 -183.0555 60224.0 -185.0714 282332.0 -186.05576 83272.0 -186.10275 837404.0 -187.08711 307005.0 -187.11115 179545.0 -188.08208 68182.0 -188.09454 56664.0 -189.10245 172485.0 -197.0715 161124.0 -198.07919 265419.0 -199.07426 148687.0 -199.08707 368116.0 -200.08215 638373.0 -201.10309 239504.0 -202.09793 790032.0 -214.09836 4878472.0 -215.10576 1548726.0 -230.09335 285190.0 -231.10078 772223.0 -366.14682 271014.0 - +91.04206 117996.0 +91.05465 106024.0 +92.0498 87696.0 +93.05774 260654.0 +94.04169 108699.0 +95.04953 62385.0 +95.06073 350683.0 +96.06861 923552.0 +104.04984 232471.0 +106.06546 218843.0 +107.02439 77423.0 +107.04966 430579.0 +109.04004 148437.0 +110.0716 266167.0 +111.05566 267693.0 +112.06348 143921.0 +113.07121 165810.0 +117.05774 475621.0 +118.06553 207059.0 +121.0638 98676.0 +121.07632 211577.0 +122.07175 1015735.0 +123.05569 588803.0 +124.05084 136544.0 +129.05762 234973.0 +130.06567 646047.0 +131.06102 64470.0 +131.07352 162979.0 +132.04504 124496.0 +132.06866 204911.0 +135.04469 1656891.0 +136.05099 82782.0 +137.05911 95506.0 +138.06671 5569473.0 +139.0507 103856.0 +141.05769 86459.0 +142.05298 63910.0 +142.0657 196862.0 +143.06068 233150.0 +143.07355 214610.0 +144.0448 925002.0 +144.06847 64229.0 +144.08099 258802.0 +145.0527 116335.0 +145.06537 86828.0 +145.07661 796518.0 +146.06033 143788.0 +146.08401 227348.0 +155.04976 327910.0 +155.06065 279544.0 +156.06877 75745.0 +157.05295 67758.0 +157.0614 631707.0 +157.0762 440265.0 +158.06033 63862.0 +158.08434 1135306.0 +159.06828 1092296.0 +159.09198 191557.0 +160.07613 68662.0 +169.07677 248853.0 +170.06049 475510.0 +170.0843 65958.0 +171.05582 124587.0 +171.09184 186652.0 +172.07626 63322.0 +172.08717 90299.0 +173.07166 613565.0 +174.07939 186701.0 +174.10281 124566.0 +183.0555 60224.0 +185.0714 282332.0 +186.05576 83272.0 +186.10275 837404.0 +187.08711 307005.0 +187.11115 179545.0 +188.08208 68182.0 +188.09454 56664.0 +189.10245 172485.0 +197.0715 161124.0 +198.07919 265419.0 +199.07426 148687.0 +199.08707 368116.0 +200.08215 638373.0 +201.10309 239504.0 +202.09793 790032.0 +214.09836 4878472.0 +215.10576 1548726.0 +230.09335 285190.0 +231.10078 772223.0 +366.14682 271014.0 + +COMPOUND_NAME: Flonicamid SCANNUMBER: 1609 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2381,36 +2382,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -98.04052 1513015.0 -101.01998 130358.0 -126.03515 270418.0 -128.0309 1130827.0 -129.03873 894240.0 -134.04785 187862.0 -135.03584 106359.0 -136.04333 85854.0 -140.03102 72212.0 -144.02579 576288.0 -146.02148 1739781.0 -147.02966 723489.0 -148.03722 5717933.0 -153.04604 178370.0 -155.04199 750642.0 -156.02586 62411.0 -164.03217 431199.0 -174.01654 1374723.0 -175.0481 152887.0 -176.0318 1685318.0 -183.0369 1014810.0 -203.04269 761411.0 - +98.04052 1513015.0 +101.01998 130358.0 +126.03515 270418.0 +128.0309 1130827.0 +129.03873 894240.0 +134.04785 187862.0 +135.03584 106359.0 +136.04333 85854.0 +140.03102 72212.0 +144.02579 576288.0 +146.02148 1739781.0 +147.02966 723489.0 +148.03722 5717933.0 +153.04604 178370.0 +155.04199 750642.0 +156.02586 62411.0 +164.03217 431199.0 +174.01654 1374723.0 +175.0481 152887.0 +176.0318 1685318.0 +183.0369 1014810.0 +203.04269 761411.0 + +COMPOUND_NAME: Fluoxastrobin SCANNUMBER: 7721 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2423,99 +2424,99 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 -90.03426 262008.0 -93.0339 81235.0 -95.04953 126363.0 -104.04984 132927.0 -105.04505 96553.0 -106.02911 119639.0 -111.04436 132213.0 -118.05279 109270.0 -119.03689 143696.0 -120.04464 501451.0 -122.04026 150489.0 -129.01041 330269.0 -129.04503 292390.0 -130.02905 326516.0 -130.04021 649052.0 -132.04463 118853.0 -134.04034 93930.0 -138.011 2207225.0 -138.99483 184424.0 -139.00627 992155.0 -144.03229 102927.0 -145.04005 956703.0 -150.03526 1178492.0 -151.00616 106379.0 -154.04019 85122.0 -157.04028 88434.0 -159.036 96008.0 -160.02722 141264.0 -160.04352 103289.0 -161.03488 323066.0 -162.03548 140596.0 -162.04268 203634.0 -162.0554 114359.0 -163.00633 194952.0 -163.05046 168483.0 -164.03441 768408.0 -168.00159 464518.0 -170.03549 190735.0 -175.03069 390492.0 -176.0387 156295.0 -178.02998 1064297.0 -179.00104 397625.0 -183.99632 171687.0 -188.03847 7591765.0 -188.05785 92062.0 -189.04591 91704.0 -190.04181 129380.0 -191.02574 180590.0 -202.04166 121581.0 -205.04123 347646.0 -205.06093 241613.0 -214.00674 231209.0 -214.0412 97985.0 -216.05721 78878.0 -218.03612 98376.0 -223.00748 102872.0 -223.9912 115573.0 -225.05933 90781.0 -228.04449 112509.0 -229.02827 136264.0 -230.03622 724472.0 -240.04454 142077.0 -241.05283 128789.0 -244.05261 88750.0 -246.0312 274116.0 -251.06181 83031.0 -252.06947 77596.0 -255.03178 103007.0 -257.04721 91609.0 -266.01273 226670.0 -274.06223 117152.0 -277.06509 115503.0 -278.07285 221625.0 -279.05734 137186.0 -280.06467 243149.0 -304.0531 127719.0 -306.0679 3047910.0 -313.04251 87383.0 -315.03339 303129.0 -318.06851 266951.0 -331.0636 304000.0 -340.02972 444209.0 -342.04449 118004.0 -367.03973 216560.0 -383.03424 104628.0 - +90.03426 262008.0 +93.0339 81235.0 +95.04953 126363.0 +104.04984 132927.0 +105.04505 96553.0 +106.02911 119639.0 +111.04436 132213.0 +118.05279 109270.0 +119.03689 143696.0 +120.04464 501451.0 +122.04026 150489.0 +129.01041 330269.0 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128789.0 +244.05261 88750.0 +246.0312 274116.0 +251.06181 83031.0 +252.06947 77596.0 +255.03178 103007.0 +257.04721 91609.0 +266.01273 226670.0 +274.06223 117152.0 +277.06509 115503.0 +278.07285 221625.0 +279.05734 137186.0 +280.06467 243149.0 +304.0531 127719.0 +306.0679 3047910.0 +313.04251 87383.0 +315.03339 303129.0 +318.06851 266951.0 +331.0636 304000.0 +340.02972 444209.0 +342.04449 118004.0 +367.03973 216560.0 +383.03424 104628.0 + +COMPOUND_NAME: Flutolanil SCANNUMBER: 3979 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2528,26 +2529,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Flutolanil RETENTION_TIME: 6.193638 PRECURSOR_MZ: 324.1214 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -111.04436 4020810.0 -121.03985 3392917.0 -130.02905 2402830.0 -145.02599 877135.0 -166.06538 168609.0 -173.02094 3306207.0 -194.0601 203214.0 -214.06641 383897.0 -222.05511 217155.0 -242.05533 161728.0 -242.06139 15929322.0 -262.06796 878870.0 - +111.04436 4020810.0 +121.03985 3392917.0 +130.02905 2402830.0 +145.02599 877135.0 +166.06538 168609.0 +173.02094 3306207.0 +194.0601 203214.0 +214.06641 383897.0 +222.05511 217155.0 +242.05533 161728.0 +242.06139 15929322.0 +262.06796 878870.0 + +COMPOUND_NAME: Furalaxyl SCANNUMBER: 3970 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2560,15 +2561,15 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 -95.01299 22120298.0 - +95.01299 22120298.0 + +COMPOUND_NAME: Imazalil SCANNUMBER: 2732 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2581,31 +2582,31 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -102.04659 83349.0 -109.0761 370634.0 -122.99966 169161.0 -129.07021 173674.0 -137.01562 175055.0 -138.02319 151710.0 -141.0703 676682.0 -149.01559 103927.0 -150.02344 201572.0 -158.97626 8128112.0 -164.03893 173925.0 -172.99223 1736974.0 -175.03131 122074.0 -176.0387 901695.0 -186.97179 139839.0 -200.98682 142186.0 -255.00883 411510.0 - +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 + +COMPOUND_NAME: Imidacloprid SCANNUMBER: 2109 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2618,50 +2619,50 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 -99.05553 45726.0 -105.04505 49039.0 -106.06546 54345.0 -107.06065 64812.0 -113.00283 42520.0 -119.04804 44604.0 -119.06059 69901.0 -120.05593 48869.0 -126.01085 269914.0 -127.01869 53555.0 -128.02625 263416.0 -131.06062 65155.0 -132.05562 39478.0 -133.06364 158210.0 -133.076 126641.0 -134.07159 138270.0 -141.02173 133666.0 -146.05891 66316.0 -146.0717 317182.0 -147.06651 418911.0 -148.08702 165957.0 -158.07153 211685.0 -159.06667 39062.0 -159.07906 265140.0 -166.01717 43422.0 -167.03738 137027.0 -173.08266 507123.0 -174.09048 481291.0 -175.09782 2784924.0 -180.03256 49532.0 -181.02791 160573.0 -191.09306 100802.0 -194.04849 73037.0 -208.05171 91411.0 -209.05724 1316587.0 -209.05885 3531093.0 - +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 +134.07159 138270.0 +141.02173 133666.0 +146.05891 66316.0 +146.0717 317182.0 +147.06651 418911.0 +148.08702 165957.0 +158.07153 211685.0 +159.06667 39062.0 +159.07906 265140.0 +166.01717 43422.0 +167.03738 137027.0 +173.08266 507123.0 +174.09048 481291.0 +175.09782 2784924.0 +180.03256 49532.0 +181.02791 160573.0 +191.09306 100802.0 +194.04849 73037.0 +208.05171 91411.0 +209.05724 1316587.0 +209.05885 3531093.0 + +COMPOUND_NAME: Mandipropamid SCANNUMBER: 7168 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2674,19 +2675,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -204.10207 530532.0 -328.11053 16472820.0 -356.10495 7175862.0 -412.04471 215694.0 -412.13226 2828841.0 - +204.10207 530532.0 +328.11053 16472820.0 +356.10495 7175862.0 +412.04471 215694.0 +412.13226 2828841.0 + +COMPOUND_NAME: Mepanipyrim SCANNUMBER: 7089 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2699,116 +2700,116 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mepanipyrim RETENTION_TIME: 6.936112 PRECURSOR_MZ: 224.1185 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 102 -89.03882 517274.0 -90.03403 2492239.0 -91.04182 279822.0 -91.05441 689902.0 -92.0498 1156467.0 -93.0575 1581720.0 -94.04169 907699.0 -94.06544 4247548.0 -95.04928 7648441.0 -96.04461 836099.0 -104.04984 9863130.0 -105.04505 4799141.0 -105.05748 280682.0 -106.05285 481449.0 -106.06546 21345988.0 -107.06065 1636304.0 -107.07314 792818.0 -115.05464 3041902.0 -116.0497 1214108.0 -117.0574 623912.0 -118.05279 352181.0 -118.06553 2089902.0 -119.06059 6016274.0 -121.07632 4716914.0 -122.06017 546355.0 -124.07606 570495.0 -128.04958 351035.0 -128.06239 268794.0 -129.04503 342815.0 -129.05762 223642.0 -129.07021 809903.0 -130.04021 505143.0 -130.05293 226615.0 -130.06528 631733.0 -131.06062 6745162.0 -132.06825 1922003.0 -139.05466 759207.0 -139.08679 888214.0 -140.0497 2660486.0 -141.05769 432867.0 -142.06525 4535240.0 -143.06068 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2660486.0 +141.05769 432867.0 +142.06525 4535240.0 +143.06068 6551342.0 +143.07307 827696.0 +146.06033 239932.0 +146.0717 582762.0 +147.07945 1981982.0 +149.07127 472905.0 +152.06248 907036.0 +153.06992 747588.0 +154.06532 634466.0 +155.06065 477098.0 +156.06825 343240.0 +156.08081 938982.0 +157.0762 689823.0 +157.08888 215289.0 +158.08434 241364.0 +159.09198 967686.0 +160.07613 1334605.0 +165.05745 274138.0 +166.06538 1659086.0 +167.06058 783829.0 +167.07332 1978108.0 +168.06824 5290008.0 +168.08109 220063.0 +169.06438 286507.0 +169.07619 592750.0 +170.0968 225887.0 +178.06569 490619.0 +179.06082 272597.0 +179.07304 1573880.0 +180.08119 4503916.0 +181.07629 4276790.0 +181.08871 558180.0 +182.08427 8178091.0 +182.09682 299282.0 +183.07944 1118528.0 +183.09206 3652070.0 +184.08746 3084619.0 +184.09952 366883.0 +185.0714 378043.0 +190.06572 671329.0 +191.06046 256444.0 +191.07323 287427.0 +192.06876 5238670.0 +193.07642 340761.0 +194.0717 335171.0 +194.08405 455850.0 +195.09225 1664615.0 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+128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 + +COMPOUND_NAME: Metaflumizone SCANNUMBER: 8648 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2854,47 +2855,47 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 -89.03882 112603.0 -92.0498 159120.0 -93.0575 96261.0 -110.06045 137716.0 -116.0497 2188022.0 -128.04958 82526.0 -159.04192 72170.0 -171.04201 111513.0 -174.05289 67561.0 -176.03242 127986.0 -177.04025 145377.0 -178.04784 4081576.0 -190.065 44917.0 -191.07323 105042.0 -204.02695 55744.0 -218.08452 1276107.0 -219.09236 53088.0 -220.05638 42611.0 -221.05324 329863.0 -233.05731 59799.0 -238.06659 64784.0 -240.06252 447032.0 -245.07082 222043.0 -247.06392 273902.0 -247.06705 1414469.0 -260.0687 348712.0 -267.07318 2569566.0 -273.06406 84541.0 -273.07617 78440.0 -286.07156 143270.0 -287.07932 2154516.0 -288.0871 575359.0 -330.08609 207585.0 - +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 + +COMPOUND_NAME: Metalaxyl SCANNUMBER: 3592 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2907,38 +2908,38 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -91.05441 81742.0 -105.06991 446715.0 -117.0574 85397.0 -118.06519 181419.0 -119.0857 203031.0 -120.081 86040.0 -121.08883 168662.0 -130.06528 459915.0 -131.0731 294735.0 -132.08089 1629425.0 -133.08878 1053467.0 -134.09659 2186175.0 -144.08099 390383.0 -145.08881 2412390.0 -146.09682 729220.0 -147.10434 123350.0 -148.11217 2255058.0 -150.09151 223495.0 -158.0966 105904.0 -160.11201 8036024.0 -162.12798 1800051.0 -164.10716 139534.0 -192.13879 614235.0 -220.13348 136200.0 - +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 + +COMPOUND_NAME: Myclobutanil SCANNUMBER: 4181 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2951,32 +2952,32 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 46919.0 -98.99973 29039.0 -115.05431 84807.0 -116.06212 93918.0 -125.01308 47666.0 -125.01533 2894088.0 -128.04958 45144.0 -130.06528 66651.0 -137.01562 42490.0 -149.01559 47429.0 -150.0106 90969.0 -151.03107 531808.0 -153.06992 32172.0 -164.02652 222253.0 -166.04185 38601.0 -168.09337 31175.0 -175.03131 41390.0 -178.04208 93247.0 - +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +COMPOUND_NAME: Oxadixyl SCANNUMBER: 3029 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -2989,21 +2990,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -102.05517 448694.0 -132.08089 139055.0 -133.08878 111093.0 -160.07613 49235.0 -192.10234 94587.0 -219.11325 4470994.0 -279.13367 216370.0 - +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 + +COMPOUND_NAME: Prochloraz SCANNUMBER: 7968 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3016,17 +3017,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -265.95453 2776909.0 -308.00125 53942956.0 -376.03964 3704219.0 - +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +COMPOUND_NAME: Prometon_1 SCANNUMBER: 2214 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3039,30 +3040,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 -85.07622 1248785.0 -86.03511 7693232.0 -96.05572 2045746.0 -97.03974 2776563.0 -99.06665 1175450.0 -100.05066 9824308.0 -110.04619 496522.0 -110.0716 223643.0 -114.06643 4195590.0 -128.08185 3094754.0 -138.07761 783556.0 -142.07253 19868644.0 -168.0881 278497.0 -170.10394 12296676.0 -184.11964 1858746.0 - +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +COMPOUND_NAME: Prometon_2 SCANNUMBER: 2376 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3075,36 +3076,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 -85.07622 1795800.0 -86.03511 4360152.0 -96.05572 3992152.0 -97.03974 3296917.0 -99.06665 489124.0 -100.05066 11922340.0 -110.04619 311190.0 -110.0716 143123.0 -113.0825 152844.0 -114.06643 5615716.0 -125.0461 170765.0 -127.09787 169642.0 -128.08185 4145137.0 -129.0112 167032.0 -138.07761 953215.0 -142.07253 8482599.0 -153.07755 208846.0 -168.0881 343548.0 -170.10394 12923365.0 -184.11964 137608.0 -226.16615 243943.0 - +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 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279492.0 -107.04936 2653095.0 -115.03907 949155.0 -125.05998 14590636.0 - +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 + +COMPOUND_NAME: Pyrimethanil SCANNUMBER: 3684 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3167,57 +3168,57 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 -91.05441 269141.0 -92.0498 1006183.0 -93.0575 798806.0 -95.04928 864623.0 -105.04505 538940.0 -107.06065 6806452.0 -115.05464 651194.0 -116.0497 189558.0 -117.0574 297627.0 -118.05279 470418.0 -118.06519 941436.0 -119.06059 1862863.0 -125.07124 2658422.0 -129.07021 373721.0 -131.06062 510426.0 -132.08089 163131.0 -139.05466 180641.0 -140.0497 332716.0 -141.05769 348146.0 -142.06525 1271766.0 -143.06068 2584610.0 -143.07307 643411.0 -154.06532 150404.0 -155.06065 150810.0 -156.06825 358067.0 -156.08081 843618.0 -158.08434 235445.0 -158.0966 250403.0 -159.09198 1057014.0 -166.06538 692025.0 -167.07332 885398.0 -168.06824 6869380.0 -173.10771 334158.0 -173.50755 193551.0 -181.07629 2021052.0 -182.08163 471666.0 -182.08427 7602030.0 -183.09206 8147444.0 -184.08679 232595.0 -185.09505 609372.0 -198.10313 499158.0 -199.11044 154902.0 -200.11862 13352280.0 - +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 + +COMPOUND_NAME: Pyriproxyfen SCANNUMBER: 10159 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3230,35 +3231,35 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -91.05465 1995486.0 -95.04953 2794273.0 -96.04461 57722984.0 -105.04505 1487815.0 -105.0702 2138528.0 -115.05464 2166874.0 -119.04944 13154060.0 -128.06239 2789226.0 -129.07021 18069414.0 -133.06531 2250340.0 -134.07285 5007071.0 -141.07028 4802710.0 -153.07043 578116.0 -155.06065 601649.0 -157.06509 3489445.0 -170.07298 834102.0 -181.06517 682957.0 -185.05991 13867037.0 -186.06801 602621.0 -194.07315 653455.0 -199.07576 804230.0 - +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 + +COMPOUND_NAME: Mepronil SCANNUMBER: 5448 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3271,22 +3272,22 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 -91.05465 4818532.0 -107.04936 268915.0 -108.0449 232011.0 -109.0651 1528311.0 -111.04436 177960.0 -119.04979 16405699.0 -119.0592 353581.0 -136.03949 166339.0 - +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 + +COMPOUND_NAME: Spiroxamine_2 SCANNUMBER: 3190 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3299,18 +3300,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -100.11219 10585697.0 -102.09142 415934.0 -126.12786 286929.0 -144.13857 10367585.0 - +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 + +COMPOUND_NAME: Tebufenpyrad SCANNUMBER: 8797 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3323,31 +3324,31 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 -90.01088 682936.0 -91.05441 694638.0 -105.0702 2926113.0 -107.08593 482744.0 -117.02172 17275010.0 -117.06997 1213127.0 -119.0857 4335492.0 -130.02946 271510.0 -131.08559 179894.0 -132.09351 4494128.0 -145.05318 15327344.0 -145.10149 224176.0 -147.11679 8812113.0 -171.03239 1499108.0 -188.05853 456215.0 -200.05861 396435.0 -334.16821 933979.0 - +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 + +COMPOUND_NAME: Terbumeton_1 SCANNUMBER: 2214 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3360,30 +3361,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -85.05116 254026.0 -85.07622 1248785.0 -86.03511 7693232.0 -96.05572 2045746.0 -97.03974 2776563.0 -99.06665 1175450.0 -100.05066 9824308.0 -110.04619 496522.0 -110.0716 223643.0 -114.06643 4195590.0 -128.08185 3094754.0 -138.07761 783556.0 -142.07253 19868644.0 -168.0881 278497.0 -170.10394 12296676.0 -184.11964 1858746.0 - +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +COMPOUND_NAME: Terbumeton_2 SCANNUMBER: 2376 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3396,36 +3397,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -85.05116 203704.0 -85.07622 1795800.0 -86.03511 4360152.0 -96.05572 3992152.0 -97.03974 3296917.0 -99.06665 489124.0 -100.05066 11922340.0 -110.04619 311190.0 -110.0716 143123.0 -113.0825 152844.0 -114.06643 5615716.0 -125.0461 170765.0 -127.09787 169642.0 -128.08185 4145137.0 -129.0112 167032.0 -138.07761 953215.0 -142.07253 8482599.0 -153.07755 208846.0 -168.0881 343548.0 -170.10394 12923365.0 -184.11964 137608.0 -226.16615 243943.0 - +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +COMPOUND_NAME: Triadimefon SCANNUMBER: 4753 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3438,48 +3439,48 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 -91.05441 220380.0 -93.03366 110759.0 -94.04145 226678.0 -95.04928 293143.0 -98.99973 2161492.0 -103.03109 47635.0 -105.04505 158971.0 -107.04936 77343.0 -109.0651 56624.0 -110.03504 91263.0 -110.99978 78358.0 -111.04436 239293.0 -113.0154 1133437.0 -119.04944 129126.0 -119.06059 60561.0 -120.05734 170448.0 -121.03985 123630.0 -125.01533 88037.0 -126.99488 4331208.0 -127.03099 234800.0 -129.01041 2984985.0 -133.10155 53571.0 -137.01562 52817.0 -139.00583 1903109.0 -141.0105 4051184.0 -146.07265 75724.0 -147.08089 154110.0 -155.02592 1609516.0 -159.02092 270169.0 -161.09631 105167.0 -173.50877 58953.0 -175.07544 124355.0 -190.09877 46793.0 -197.073 124633.0 - +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 + +COMPOUND_NAME: Trifloxystrobin SCANNUMBER: 8085 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3492,34 +3493,34 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 -89.03905 311273.0 -91.05465 552137.0 -105.07049 281496.0 -116.05004 3644672.0 -117.05774 1059431.0 -118.06553 996646.0 -119.04944 261371.0 -130.06567 752094.0 -131.07352 3968814.0 -132.04504 549533.0 -132.08128 1313192.0 -134.06033 476020.0 -145.02644 9201794.0 -146.06033 1786913.0 -147.06844 435652.0 -161.0475 625467.0 -163.03706 449951.0 -173.03255 3885334.0 -186.05302 16153518.0 -206.08214 362046.0 - +89.03905 311273.0 +91.05465 552137.0 +105.07049 281496.0 +116.05004 3644672.0 +117.05774 1059431.0 +118.06553 996646.0 +119.04944 261371.0 +130.06567 752094.0 +131.07352 3968814.0 +132.04504 549533.0 +132.08128 1313192.0 +134.06033 476020.0 +145.02644 9201794.0 +146.06033 1786913.0 +147.06844 435652.0 +161.0475 625467.0 +163.03706 449951.0 +173.03255 3885334.0 +186.05302 16153518.0 +206.08214 362046.0 + +COMPOUND_NAME: Zoxamide SCANNUMBER: 7511 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3532,21 +3533,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -122.99966 189624.0 -158.97681 2350836.0 -160.99211 84080.0 -176.98717 132424.0 -186.97179 7551578.0 -186.98138 1310863.0 -203.99802 105210.0 - +122.99966 189624.0 +158.97681 2350836.0 +160.99211 84080.0 +176.98717 132424.0 +186.97179 7551578.0 +186.98138 1310863.0 +203.99802 105210.0 + +COMPOUND_NAME: Quinoxyfen SCANNUMBER: 10658 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3559,42 +3560,42 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 -113.04024 951160.0 -123.00003 519051.0 -123.03591 2234640.0 -133.05254 505534.0 -150.01109 1173838.0 -162.01112 4388227.0 -168.02145 1536952.0 -178.01723 957090.0 -183.97221 586345.0 -184.97952 1042789.0 -196.98022 34758736.0 -209.06372 991608.0 -210.0717 743797.0 -212.97452 543051.0 -213.98238 16892596.0 -217.02182 350576.0 -219.02536 368183.0 -225.03487 908834.0 -237.05934 2476225.0 -238.06659 390133.0 -244.03317 3467599.0 -245.04095 5069296.0 -253.02917 653474.0 -254.03786 417640.0 -272.02798 14312807.0 -280.00934 1380984.0 -287.99789 1053238.0 -308.00415 16622164.0 - +113.04024 951160.0 +123.00003 519051.0 +123.03591 2234640.0 +133.05254 505534.0 +150.01109 1173838.0 +162.01112 4388227.0 +168.02145 1536952.0 +178.01723 957090.0 +183.97221 586345.0 +184.97952 1042789.0 +196.98022 34758736.0 +209.06372 991608.0 +210.0717 743797.0 +212.97452 543051.0 +213.98238 16892596.0 +217.02182 350576.0 +219.02536 368183.0 +225.03487 908834.0 +237.05934 2476225.0 +238.06659 390133.0 +244.03317 3467599.0 +245.04095 5069296.0 +253.02917 653474.0 +254.03786 417640.0 +272.02798 14312807.0 +280.00934 1380984.0 +287.99789 1053238.0 +308.00415 16622164.0 + +COMPOUND_NAME: Rotenone SCANNUMBER: 10564 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -3607,132 +3608,132 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Rotenone RETENTION_TIME: 7.674882 PRECURSOR_MZ: 395.1498 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 118 -91.05441 20240.0 -94.04169 8976.0 -95.04953 15733.0 -96.05724 5644.0 -103.05439 9409.0 -105.04505 12948.0 -105.0702 18947.0 -107.04936 14407.0 -108.05726 28276.0 -109.0651 27746.0 -115.05464 7748.0 -118.04178 6690.0 -119.04944 11358.0 -119.0857 16350.0 -121.06523 31422.0 -122.03665 11422.0 -123.04434 5563.0 -124.05232 66924.0 -125.05998 10770.0 -128.06239 12472.0 -129.07021 21798.0 -131.04935 9618.0 -132.05725 6374.0 -133.02864 9569.0 -133.06488 59218.0 -135.04427 48791.0 -135.08092 12734.0 -136.05228 31669.0 -137.05997 22461.0 -139.07579 190263.0 -141.07028 6275.0 -142.07797 14608.0 -143.08594 13615.0 -144.05733 5067.0 -145.0649 8486.0 -147.04451 61525.0 -147.08089 94625.0 -148.0522 39063.0 -149.02341 19610.0 -149.06003 21143.0 -150.06783 16274.0 -151.03905 10391.0 -151.07541 203001.0 -152.04688 7942.0 -152.06248 13044.0 -153.05467 9160.0 -155.0705 50109.0 -155.08604 5247.0 -157.06509 11481.0 -157.10156 7250.0 -159.0446 58047.0 -160.05222 12860.0 -161.02338 80194.0 -161.0601 108267.0 -161.09631 10911.0 -162.0676 99660.0 -163.03929 24087.0 -163.07561 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+COMPOUND_NAME: Clothianidin SCANNUMBER: 1358 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4230,26 +4231,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -113.01702 68898.0 -131.96729 1556136.0 -146.97801 24619.0 -168.04659 701063.0 -169.05435 2394222.0 -172.98125 33776.0 -174.9729 46060.0 -203.01552 30320.0 -204.02304 121736.0 -206.01546 199604.0 -220.01871 34828.0 -250.01668 782407.0 - +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 + +COMPOUND_NAME: Cyazofamid SCANNUMBER: 4651 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4262,28 +4263,28 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -108.01175 7160721.0 -216.03249 215458.0 -217.0407 634975.0 -218.0482 106134.0 -225.11369 156877.0 -226.12143 91884.0 -233.06017 429313.0 -251.07034 448093.0 -251.10664 310661.0 -261.09036 1553497.0 -279.10236 522333.0 -325.052 1817226.0 -325.14325 121241.0 -325.23611 85648.0 - +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 + +COMPOUND_NAME: Ethiprole SCANNUMBER: 2873 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4296,25 +4297,25 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -212.94865 522963.0 -227.9595 466048.0 -240.95441 720208.0 -254.9706 13822754.0 -263.97287 158454.0 -271.93167 238242.0 -288.95517 162603.0 -288.96835 478467.0 -315.97946 548987.0 -323.93817 233169.0 -350.94952 1933706.0 - +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 + +COMPOUND_NAME: Ethofumesate SCANNUMBER: 3176 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4327,24 +4328,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -121.06523 2086509.0 -149.09618 158152.0 -161.0601 278315.0 -162.0676 51729.0 -163.07561 321436.0 -179.07047 102226.0 -241.05281 803837.0 -259.06424 3450423.0 -277.07498 105295.0 -287.09497 1000737.0 - +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 + +COMPOUND_NAME: Fenamidone SCANNUMBER: 4022 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4357,37 +4358,37 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 -92.0498 32114948.0 -103.05439 9639649.0 -104.04984 654872.0 -118.05279 339058.0 -120.081 4707760.0 -124.07605 564026.0 -133.06364 333596.0 -133.07642 2035568.0 -134.07159 10042268.0 -150.02492 4123380.0 -158.07153 1565433.0 -161.07108 557286.0 -165.04834 2679578.0 -170.09679 350930.0 -194.09637 1767185.0 -195.09152 465030.0 -206.08372 504328.0 -207.06779 429040.0 -211.12321 535099.0 -219.09235 850480.0 -221.0947 1138537.0 -236.11884 5452674.0 -237.04855 688489.0 - +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 + +COMPOUND_NAME: Fipronil SCANNUMBER: 3428 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4400,58 +4401,58 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 -85.96982 4313.0 -113.00444 3712.0 -113.98832 5133.0 -139.99144 7362.0 -212.94781 4882.0 -221.00912 225249.0 -227.95949 26131.0 -228.96689 57334.0 -229.97443 5477.0 -238.95135 20431.0 -239.95872 31698.0 -240.95441 5173.0 -246.00426 38514.0 -246.98785 4361.0 -249.00337 20177.0 -252.98164 49955.0 -253.96179 34002.0 -254.96948 369569.0 -255.97771 5120.0 -256.92007 8581.0 -257.96988 6310.0 -258.00436 15884.0 -262.96518 141114.0 -263.94986 4319.0 -264.95398 10810.0 -265.00839 13074.0 -266.97012 5374.0 -270.00439 13928.0 -270.92358 71148.0 -277.9621 52537.0 -280.97632 110429.0 -281.98138 13157.0 -284.00772 9139.0 -285.01489 32296.0 -287.96118 3855.0 -289.97687 181252.0 -305.97165 38958.0 -314.97189 30271.0 -315.97946 17897.0 -319.98468 18911.0 -332.98279 23894.0 -341.94772 7327.0 -350.94775 6206.0 -367.95102 6446.0 - +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 + +COMPOUND_NAME: Flufenacet SCANNUMBER: 3663 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4464,19 +4465,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -124.05603 201655.0 -152.0509 5487354.0 -152.08713 528888.0 -194.09782 19271964.0 -364.07422 2107439.0 - +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 + +COMPOUND_NAME: Hexythiazox SCANNUMBER: 7986 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4489,32 +4490,32 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -115.0543 1419536.0 -116.06212 1728574.0 -117.05739 141175.0 -125.01533 77703.0 -132.08089 464129.0 -133.06488 142255.0 -133.08878 1059309.0 -140.04968 116606.0 -141.05769 118308.0 -143.06068 285902.0 -151.03107 3098662.0 -153.03435 252766.0 -159.06828 444319.0 -168.05769 6763262.0 -176.02615 779438.0 -194.03688 1165217.0 -210.01369 101590.0 -228.02509 203533.0 - +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 + +COMPOUND_NAME: Mefenacet SCANNUMBER: 6090 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4527,24 +4528,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -91.05441 4904942.0 -93.07003 396728.0 -95.04928 309109.0 -103.05439 240325.0 -105.05748 315163.0 -118.06553 748880.0 -120.081 20302168.0 -136.02161 2145909.0 -148.0759 2833957.0 -152.01669 272045.0 - +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 + +COMPOUND_NAME: Mesotrione SCANNUMBER: 1880 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4557,35 +4558,35 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -92.0498 20384.0 -94.02896 22521.0 -95.01298 42541.0 -104.01339 1414098.0 -107.0131 68271.0 -108.02079 22960.0 -111.04435 27776.0 -119.01284 29585.0 -122.02398 38301.0 -136.03949 15704.0 -154.97983 175640.0 -166.0137 179306.0 -170.00336 47194.0 -182.0032 34021.0 -214.06305 78325.0 -216.00862 81842.0 -227.99644 875193.0 -260.02258 25724.0 -275.03772 37760.0 -293.04776 19676.0 -294.05606 18376.0 - +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 + +COMPOUND_NAME: Methoprotryne SCANNUMBER: 2365 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4598,29 +4599,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.03273 1224280.0 -103.03277 469421.0 -108.05575 1098439.0 -116.0279 2387399.0 -125.0825 7238442.0 -150.07768 1073510.0 -152.09319 544524.0 -156.03424 386143.0 -156.05936 523005.0 -158.04967 579874.0 -170.04977 30639952.0 -198.08067 12326767.0 -212.09639 2176296.0 -230.10741 452827.0 -240.1284 1276547.0 - +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 + +COMPOUND_NAME: Metribuzin SCANNUMBER: 1932 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4633,76 +4634,76 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 -85.08886 22454.0 -87.00137 169483.0 -88.00926 84542.0 -89.01718 426359.0 -95.06072 92527.0 -96.04461 50118.0 -97.06514 96987.0 -98.05901 20223.0 -99.09205 39234.0 -104.02791 100681.0 -108.06841 101836.0 -109.07641 56085.0 -110.06014 53533.0 -110.08431 26239.0 -114.03733 55997.0 -114.99636 118244.0 -115.0202 36933.0 -116.01549 91102.0 -117.01186 22228.0 -123.05569 75674.0 -123.07951 19671.0 -124.06344 40346.0 -124.08718 18832.0 -125.07124 54613.0 -125.0825 115086.0 -126.10277 28501.0 -129.03598 19818.0 -130.03105 252134.0 -131.0276 22354.0 -131.03888 1631897.0 -139.03265 27241.0 -139.09824 52072.0 -140.04034 101100.0 -141.03566 33429.0 -141.04825 19469.0 -143.06389 91872.0 -144.03552 36694.0 -145.05458 227341.0 -147.91982 56049.0 -147.93188 52360.0 -147.93575 42677.0 -147.94106 55028.0 -153.07755 94895.0 -154.04378 27710.0 -155.05132 25496.0 -155.06427 49916.0 -156.05936 708006.0 -157.04344 120558.0 -157.05453 30768.0 -168.02261 18988.0 -170.07477 29338.0 -171.05882 968992.0 -171.07022 30976.0 -171.08282 34546.0 -172.07808 172693.0 -173.50877 74710.0 -182.03879 33707.0 -183.04619 29308.0 -184.05394 333698.0 -186.08231 47791.0 -187.10153 1851092.0 -215.09644 112225.0 - +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 + +COMPOUND_NAME: Prometryne SCANNUMBER: 2407 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4715,29 +4716,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 -91.03273 8009682.0 -96.05572 6069758.0 -102.03746 367626.0 -110.04619 4165152.0 -110.0716 444450.0 -113.0825 1093208.0 -116.0279 11189147.0 -138.07761 4951850.0 -144.05917 3781341.0 -158.04646 408855.0 -158.04967 34215304.0 -173.50693 425480.0 -186.08095 16656961.0 -200.09659 2036050.0 - +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +COMPOUND_NAME: Pyridaben SCANNUMBER: 8415 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4750,17 +4751,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -147.11726 1746679.0 -309.0834 39061400.0 -365.14478 6893662.0 - +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +COMPOUND_NAME: Simetryn SCANNUMBER: 1608 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4773,26 +4774,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.03273 299056.0 -96.05597 10435853.0 -102.03746 159989.0 -113.0825 349517.0 -116.0279 6039216.0 -124.08718 4340512.0 -138.07761 424357.0 -144.05917 2698291.0 -158.04967 123923.0 -166.10905 576911.0 -186.08095 411980.0 -214.11266 506708.0 - +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 + +COMPOUND_NAME: Sulfentrazone SCANNUMBER: 2110 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4805,62 +4806,62 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -92.03084 36986.0 -109.9793 24541.0 -111.99506 13105.0 -127.99009 18850.0 -136.99023 73690.0 -139.00583 127950.0 -145.95616 142592.0 -146.00066 61013.0 -146.96414 17631.0 -149.04001 58665.0 -155.00107 516575.0 -157.95639 179021.0 -163.96677 638082.0 -172.96719 294246.0 -173.50693 15383.0 -173.95125 25670.0 -173.97466 222766.0 -175.96661 26415.0 -178.01723 464585.0 -180.03255 13838.0 -182.01176 108423.0 -186.98276 774653.0 -190.97755 43534.0 -198.94617 336099.0 -200.96233 30494.0 -212.00275 22753.0 -213.9933 128858.0 -218.9523 26640.0 -221.02235 12118.0 -222.03113 12834.0 -223.03876 132014.0 -226.96516 14865.0 -232.00861 308335.0 -245.96388 122236.0 -246.97118 31675.0 -256.99966 41655.0 -258.00772 138182.0 -271.01935 68960.0 -272.02798 110904.0 -273.035 1123625.0 -274.04276 16257.0 -279.98544 298347.0 -286.99054 64325.0 -287.99789 19349.0 -289.03033 15241.0 -306.99692 72556.0 -308.00412 68794.0 -336.99271 19232.0 - +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +COMPOUND_NAME: Terbutryn SCANNUMBER: 2407 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4873,29 +4874,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -85.05116 4457818.0 -91.03273 8009682.0 -96.05572 6069758.0 -102.03746 367626.0 -110.04619 4165152.0 -110.0716 444450.0 -113.0825 1093208.0 -116.0279 11189147.0 -138.07761 4951850.0 -144.05917 3781341.0 -158.04646 408855.0 -158.04967 34215304.0 -173.50693 425480.0 -186.08095 16656961.0 -200.09659 2036050.0 - +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +COMPOUND_NAME: Thiabendazole SCANNUMBER: 1232 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4908,21 +4909,21 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 -92.0498 482307.0 -131.06062 3699935.0 -143.06068 408061.0 -158.07153 301732.0 -170.07179 139529.0 -175.03255 9873992.0 -202.04396 3731232.0 - +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 + +COMPOUND_NAME: Thiacloprid SCANNUMBER: 1685 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4935,20 +4936,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -90.03403 1177314.0 -91.04182 256154.0 -98.99973 1052050.0 -108.0446 146293.0 -126.01085 11655971.0 -144.02113 633179.0 - +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 + +COMPOUND_NAME: Thiamethoxam SCANNUMBER: 1108 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4961,24 +4962,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -131.96729 856494.0 -174.9729 61417.0 -180.04681 65222.0 -181.0547 129376.0 -210.05699 499700.0 -211.06477 3262623.0 -245.02655 33196.0 -246.0343 359117.0 -248.02554 112237.0 -292.02722 584625.0 - +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 + +COMPOUND_NAME: Tricyclazole SCANNUMBER: 2638 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -4991,24 +4992,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -92.0498 1103195.0 -109.01101 3220386.0 -119.06059 619856.0 -127.02138 192273.0 -129.04501 178061.0 -130.04021 316945.0 -136.02161 16492967.0 -137.01691 212259.0 -163.03258 14491751.0 -190.04391 4390148.0 - +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 + +COMPOUND_NAME: Fenarimol SCANNUMBER: 2801 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5021,74 +5022,74 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 -129.01041 62692.0 -138.99483 4713270.0 -139.00581 348352.0 -140.02657 87193.0 -149.01559 101793.0 -156.06877 160067.0 -157.07619 145321.0 -160.97346 447898.0 -161.97681 363570.0 -164.0265 120667.0 -165.07053 109460.0 -178.07843 118150.0 -183.0555 74353.0 -184.06332 56066.0 -185.07138 63091.0 -189.07033 2498508.0 -192.02161 92048.0 -192.04518 47251.0 -199.0313 150848.0 -200.03886 96007.0 -203.07297 92058.0 -204.08092 678200.0 -205.06487 253030.0 -205.08929 197254.0 -206.07339 64967.0 -212.03918 81877.0 -216.08105 187436.0 -217.06558 157687.0 -219.0323 135275.0 -220.0406 48463.0 -223.03162 1274143.0 -224.03886 340107.0 -225.04663 54849.0 -231.0923 53552.0 -232.07594 380360.0 -232.09967 52199.0 -232.99239 244669.0 -233.08405 997290.0 -235.00783 124586.0 -238.04195 729158.0 -240.05751 690775.0 -241.04176 517674.0 -241.06586 115853.0 -242.08463 143951.0 -243.09258 198185.0 -250.04214 378960.0 -251.0031 434485.0 -251.02657 76166.0 -251.05006 585923.0 -252.03401 1565574.0 -259.00827 2379846.0 -259.08661 47950.0 -266.03717 318342.0 -267.04504 216878.0 -267.06848 215642.0 -268.05276 3869425.0 -276.03445 91579.0 -277.0527 143152.0 -278.06161 515869.0 -279.06857 114232.0 - +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 + +COMPOUND_NAME: Fenbuconazole SCANNUMBER: 3202 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5101,23 +5102,23 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 -89.03882 491858.0 -91.05441 1708709.0 -103.05439 763259.0 -125.01532 31583906.0 -128.062 614101.0 -129.07021 1018109.0 -139.0309 716816.0 -155.06064 335216.0 -163.0309 736285.0 - +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 + +COMPOUND_NAME: Fluquinconazole SCANNUMBER: 3422 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5130,36 +5131,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -108.02471 848273.0 -123.99523 983397.0 -126.03514 85852.0 -158.97679 294325.0 -163.03033 1264696.0 -181.04097 120423.0 -195.05714 105799.0 -243.01224 134077.0 -244.01985 783328.0 -251.97818 94741.0 -272.01474 3792436.0 -278.98978 1325774.0 -279.97287 100928.0 -287.02576 171499.0 -306.98392 7738432.0 -313.02911 148350.0 -314.03632 96754.0 -324.99539 291864.0 -331.97888 91552.0 -339.01056 449848.0 -349.00613 731296.0 -349.98984 271485.0 - +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 + +COMPOUND_NAME: Flutriafol SCANNUMBER: 1408 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5172,25 +5173,25 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -109.04492 5549990.0 -113.03991 603136.0 -123.02199 197823.0 -123.02419 14667272.0 -123.03517 2231147.0 -137.03973 187845.0 -165.06996 216662.0 -194.05283 196543.0 -195.06081 577107.0 -214.05884 311976.0 -215.0668 353163.0 - +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 + +COMPOUND_NAME: Fuberidazole SCANNUMBER: 1202 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5203,29 +5204,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -92.0498 2714348.0 -103.05439 924742.0 -118.05279 1356359.0 -119.06059 1561269.0 -128.04956 416024.0 -129.04501 934098.0 -129.05762 1711080.0 -130.06528 5627980.0 -131.06062 2006719.0 -142.05298 1703655.0 -143.06068 769483.0 -155.06064 2222038.0 -156.06877 35950644.0 -157.07619 39653584.0 -185.0714 6790632.0 - +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 + +COMPOUND_NAME: Cyproconazole_1 SCANNUMBER: 1619 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5238,18 +5239,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 111896.0 -125.01532 6537308.0 -138.99483 329090.0 -139.00581 166501.0 - +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +COMPOUND_NAME: Cyproconazole_2 SCANNUMBER: 1786 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5262,18 +5263,18 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 -89.03882 144933.0 -125.01532 8553550.0 -138.99483 403028.0 -139.00581 198856.0 - +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +COMPOUND_NAME: Diclobutrazol SCANNUMBER: 2657 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5286,25 +5287,25 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -122.99965 485826.0 -125.01532 529574.0 -137.01562 496542.0 -158.97626 45675696.0 -164.03891 599051.0 -172.9556 1689517.0 -172.99223 1044544.0 -174.97104 486149.0 -186.97108 498843.0 -190.96622 746907.0 -199.00793 579087.0 - +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 + +COMPOUND_NAME: Difenoconazole SCANNUMBER: 4342 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5317,27 +5318,27 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -129.07021 341601.0 -139.00626 338485.0 -141.01048 334473.0 -152.06247 924840.0 -153.07042 500230.0 -181.06517 598188.0 -187.03149 1315167.0 -188.03915 3752594.0 -215.02702 454036.0 -216.03418 363614.0 -223.00838 2665156.0 -251.0031 32513990.0 -264.98291 3756956.0 - +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 + +COMPOUND_NAME: Diniconazole SCANNUMBER: 3119 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5350,66 +5351,66 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 -87.0807 115189.0 -110.0716 52760.0 -123.00002 65949.0 -136.00755 116731.0 -137.01562 125799.0 -141.07028 87788.0 -143.08594 53581.0 -145.0649 52799.0 -148.08749 54447.0 -150.02344 61653.0 -153.07042 57255.0 -154.07816 75541.0 -158.97679 4013011.0 -162.0233 223821.0 -164.03891 43958.0 -165.01022 141964.0 -166.0183 79777.0 -169.10155 324107.0 -170.97658 348553.0 -172.95621 929271.0 -172.96719 160833.0 -172.99223 196389.0 -175.0313 83110.0 -176.03931 389366.0 -179.02609 125863.0 -180.03384 98155.0 -182.07175 55824.0 -182.97643 126111.0 -184.99236 46623.0 -185.98766 43685.0 -189.0215 81465.0 -189.04662 463062.0 -190.02985 105876.0 -191.02502 124599.0 -193.04185 237565.0 -196.99208 133380.0 -203.03725 47288.0 -203.06287 40626.0 -204.07076 337511.0 -205.01678 42726.0 -207.0574 131489.0 -209.9998 62865.0 -216.03247 187324.0 -217.0407 287524.0 -224.01547 69804.0 -230.04839 54464.0 -234.04297 67828.0 -240.0096 86885.0 -252.00932 126391.0 -264.0097 43206.0 -270.01987 48934.0 -278.02554 102202.0 - +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 + +COMPOUND_NAME: Epoxiconazole SCANNUMBER: 3124 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5422,26 +5423,26 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 -91.05464 783917.0 -101.03878 454726.0 -113.01572 623551.0 -113.04023 604178.0 -119.04978 1591248.0 -121.04307 362239.0 -121.04521 27069946.0 -123.02455 5942544.0 -123.03517 2030362.0 -129.04501 7068444.0 -138.99483 468356.0 -141.01048 1219612.0 - +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 + +COMPOUND_NAME: Etaconazole SCANNUMBER: 2581 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5454,24 +5455,24 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 -122.99965 480348.0 -125.01532 599928.0 -137.01562 455760.0 -158.97626 39434140.0 -164.03891 610435.0 -172.9556 1469728.0 -172.99223 970218.0 -174.97166 597883.0 -190.96622 527039.0 -199.00793 567443.0 - +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 + +COMPOUND_NAME: Ethirimol SCANNUMBER: 1043 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5484,46 +5485,46 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 -93.07027 325229.0 -95.06072 869968.0 -95.08585 891568.0 -96.0446 781962.0 -97.03999 1008744.0 -98.06031 16588468.0 -105.07019 215544.0 -107.07314 1858556.0 -109.0761 345145.0 -110.06044 242964.0 -110.0716 341679.0 -110.09671 170712.0 -111.07922 353713.0 -112.11221 261603.0 -114.06642 269861.0 -120.081 391118.0 -122.07138 761007.0 -122.08405 230087.0 -122.09672 693029.0 -123.05569 456004.0 -124.06344 347297.0 -138.06627 3057256.0 -139.07446 2046408.0 -140.10709 14705233.0 -150.10286 1256237.0 -152.08211 570565.0 -165.10242 2897067.0 -166.09755 407251.0 -167.10577 1091732.0 -182.12912 2661313.0 -193.13402 1554662.0 -210.15997 2414378.0 - +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 + +COMPOUND_NAME: Hexaconazole SCANNUMBER: 2543 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5536,30 +5537,30 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 -115.05463 149487.0 -123.00002 104704.0 -125.0157 1580755.0 -129.01041 156034.0 -136.00755 162737.0 -139.00626 458884.0 -146.97656 554008.0 -149.01559 424582.0 -150.02344 1003022.0 -153.01047 351412.0 -158.97679 7629371.0 -170.97658 545468.0 -172.99223 112377.0 -174.97166 740773.0 -184.99236 690533.0 -188.98734 151249.0 - +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 + +COMPOUND_NAME: Ipconazole SCANNUMBER: 3476 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5572,32 +5573,32 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 -89.03882 79221.0 -95.08585 152078.0 -109.10148 351087.0 -115.05463 110112.0 -116.06245 125067.0 -125.01532 7756546.0 -128.06239 168573.0 -130.078 83461.0 -139.03134 219182.0 -142.07797 176298.0 -149.01559 120448.0 -151.03107 544953.0 -155.06064 99629.0 -156.09335 164234.0 -163.0309 672001.0 -165.04663 173374.0 -177.04655 269267.0 -191.06258 291856.0 - +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 + +COMPOUND_NAME: Metconazole SCANNUMBER: 3161 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5610,27 +5611,27 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -95.08585 468079.0 -107.08563 155599.0 -125.01532 7873925.0 -128.06239 109318.0 -139.0309 414801.0 -141.07028 83342.0 -142.07797 413140.0 -151.03107 437268.0 -156.09335 90865.0 -163.0309 398692.0 -165.04663 82686.0 -177.04655 645875.0 -191.06258 194319.0 - +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 + +COMPOUND_NAME: Nuarimol SCANNUMBER: 1883 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5643,73 +5644,73 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -113.03991 15277.0 -123.02419 689099.0 -123.03554 68936.0 -128.04956 14564.0 -129.01041 14843.0 -133.0451 22041.0 -138.99483 1332636.0 -139.00581 94456.0 -140.02657 19300.0 -146.06032 14189.0 -148.05606 39683.0 -149.01559 14981.0 -155.06064 19858.0 -156.06824 55221.0 -157.07619 36997.0 -164.0265 18608.0 -175.06673 21221.0 -176.05058 19072.0 -177.06996 49682.0 -183.0555 30209.0 -183.06081 88118.0 -184.06332 19768.0 -184.06868 59202.0 -196.06854 97299.0 -197.07671 61139.0 -203.0621 35166.0 -204.06998 19803.0 -204.08092 49291.0 -205.06487 29754.0 -207.06059 882384.0 -208.0686 634275.0 -209.07669 25592.0 -217.0218 165488.0 -219.03754 41019.0 -222.07198 384808.0 -223.03162 30017.0 -223.0799 43854.0 -224.08748 416242.0 -225.07111 247098.0 -225.09467 22048.0 -231.03761 14704.0 -232.07594 99246.0 -234.07179 197210.0 -235.032 192527.0 -235.05521 28642.0 -235.07939 264307.0 -236.06332 486776.0 -242.08463 14147.0 -243.03766 1030291.0 -250.06654 105369.0 -251.07462 143926.0 -251.0981 73184.0 -252.08234 1413294.0 -260.06421 35847.0 -261.08243 111553.0 -262.0907 121243.0 -263.09796 32958.0 -269.04013 16405.0 -270.04846 16960.0 - +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 + +COMPOUND_NAME: Paclobutrazol SCANNUMBER: 1764 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5722,36 +5723,36 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 -87.0807 394679.0 -89.03882 144548.0 -91.05441 100589.0 -95.04928 72012.0 -102.04659 60868.0 -103.05439 512214.0 -113.0154 191248.0 -115.0543 61507.0 -116.06211 61856.0 -125.01532 6037114.0 -126.01882 85997.0 -127.01254 4019573.0 -129.07021 226797.0 -130.078 602958.0 -137.01562 331896.0 -139.0309 780894.0 -140.99162 137268.0 -141.00285 65567.0 -141.01048 108664.0 -151.03107 202825.0 -165.04663 986782.0 -173.50876 86407.0 - +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 + +COMPOUND_NAME: Penconazole SCANNUMBER: 2459 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5764,19 +5765,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -102.04659 746383.0 -122.99965 1405085.0 -137.01562 2859486.0 -158.97626 62049868.0 -172.99223 3885430.0 - +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +COMPOUND_NAME: Propiconazole SCANNUMBER: 3131 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5789,19 +5790,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -122.99965 303053.0 -158.97626 24240670.0 -172.9556 1323126.0 -186.97108 391981.0 -190.96622 431621.0 - +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +COMPOUND_NAME: Tebuconazole SCANNUMBER: 2993 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5814,29 +5815,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -89.03882 78455.0 -103.05439 150981.0 -115.0543 806550.0 -116.06211 1104744.0 -125.01532 7312966.0 -129.07021 192428.0 -130.078 394675.0 -133.06488 89665.0 -137.01562 81241.0 -139.0309 552019.0 -143.06068 143813.0 -144.09352 109186.0 -151.03107 2225088.0 -165.04663 474739.0 -179.0621 93619.0 - +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 + +COMPOUND_NAME: Tetraconazole SCANNUMBER: 1845 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5849,20 +5850,20 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 -115.05463 210733.0 -149.01559 493803.0 -150.02344 1143618.0 -158.97679 15780315.0 -176.96693 301907.0 -184.99236 249943.0 - +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 + +COMPOUND_NAME: Triflumizole SCANNUMBER: 2640 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5875,16 +5876,16 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -278.05542 29552484.0 -346.09351 955540.0 - +278.05542 29552484.0 +346.09351 955540.0 + +COMPOUND_NAME: Triticonazole SCANNUMBER: 2549 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5897,73 +5898,73 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 -89.03882 57349.0 -91.05464 43853.0 -95.04953 68354.0 -95.08585 78735.0 -105.04505 52373.0 -105.07019 44975.0 -109.06509 75668.0 -109.10148 51915.0 -113.01572 53023.0 -115.05463 68376.0 -123.0806 45319.0 -124.08866 67815.0 -125.0157 4347652.0 -127.01254 310325.0 -128.06239 303332.0 -130.078 46406.0 -138.99483 44710.0 -139.03134 105057.0 -141.0033 76537.0 -141.01048 71845.0 -141.07028 162099.0 -142.07797 64263.0 -145.0649 84426.0 -149.01559 164192.0 -150.97079 108504.0 -151.01263 78052.0 -151.03107 81877.0 -152.0202 168874.0 -152.06247 59642.0 -153.06992 138585.0 -154.07816 168480.0 -155.00728 52088.0 -155.06064 174636.0 -155.07307 63253.0 -155.08603 105852.0 -156.09389 497246.0 -160.97346 52002.0 -161.97681 59631.0 -162.0233 93274.0 -162.97058 1449389.0 -163.0309 743940.0 -165.04663 51233.0 -165.06996 567265.0 -166.07343 191274.0 -167.0768 126513.0 -167.08606 45824.0 -174.97041 93433.0 -175.0313 553302.0 -176.03931 76155.0 -177.04655 73758.0 -178.96568 128779.0 -181.10179 157033.0 -185.07611 76498.0 -188.98663 142622.0 -189.04662 686868.0 -189.05568 66741.0 -190.04179 48399.0 -191.06258 581232.0 -196.12456 74697.0 - +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 + +COMPOUND_NAME: Spinetoram L SCANNUMBER: 3229 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -5976,35 +5977,35 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 -85.06505 76410.0 -87.04429 159491.0 -95.04928 101292.0 -97.06514 990457.0 -98.09655 3217928.0 -99.04415 293676.0 -99.08067 604833.0 -101.06004 88798.0 -111.04435 94328.0 -115.0755 369305.0 -124.11241 164399.0 -125.05997 306356.0 -127.07556 185334.0 -142.12299 6861919.0 -157.08623 113064.0 -160.13321 150610.0 -169.10155 133452.0 -173.50752 93996.0 -183.11732 117521.0 -211.11166 121662.0 -213.09132 89441.0 - +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 + +COMPOUND_NAME: Emamectin benzoate SCANNUMBER: 3373 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6017,25 +6018,25 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 -95.04928 292923.0 -98.06031 268499.0 -108.08107 688810.0 -109.10148 229513.0 -114.0916 233366.0 -119.08569 201386.0 -123.11689 375128.0 -126.09174 1876739.0 -140.10709 213152.0 -158.11794 18414448.0 -173.50876 230972.0 - +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 + +COMPOUND_NAME: Fenpropimorph SCANNUMBER: 1283 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6048,28 +6049,28 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 -91.05441 1025363.0 -98.09655 5764430.0 -102.09142 427096.0 -105.0699 3838997.0 -107.08563 608609.0 -116.10709 2962134.0 -117.06997 1187727.0 -119.08569 5923314.0 -130.1226 4460902.0 -132.09351 5501752.0 -145.10147 350602.0 -147.11678 29169826.0 -161.13254 881881.0 -304.26379 2555976.0 - +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 + +COMPOUND_NAME: Spirodiclofen SCANNUMBER: 4501 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6082,17 +6083,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -313.03357 548684.0 -313.03952 12618725.0 -411.11246 2380661.0 - +313.03357 548684.0 +313.03952 12618725.0 +411.11246 2380661.0 + +COMPOUND_NAME: Spinosad SCANNUMBER: 2899 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6105,38 +6106,38 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 -85.06505 290872.0 -95.08585 281431.0 -97.06514 4107321.0 -98.09655 11811636.0 -99.04415 1980639.0 -99.08067 1702591.0 -101.05976 1777858.0 -113.05991 355791.0 -115.0755 428942.0 -124.11241 549097.0 -125.05997 1372437.0 -129.09106 504378.0 -142.12299 24420248.0 -145.08598 799808.0 -155.08551 1085827.0 -157.08623 650576.0 -160.13321 457492.0 -169.10155 538427.0 -173.50937 310025.0 -183.08075 246373.0 -197.09599 753984.0 -199.07574 416158.0 -201.0916 354498.0 -225.09103 339682.0 - +85.06505 290872.0 +95.08585 281431.0 +97.06514 4107321.0 +98.09655 11811636.0 +99.04415 1980639.0 +99.08067 1702591.0 +101.05976 1777858.0 +113.05991 355791.0 +115.0755 428942.0 +124.11241 549097.0 +125.05997 1372437.0 +129.09106 504378.0 +142.12299 24420248.0 +145.08598 799808.0 +155.08551 1085827.0 +157.08623 650576.0 +160.13321 457492.0 +169.10155 538427.0 +173.50937 310025.0 +183.08075 246373.0 +197.09599 753984.0 +199.07574 416158.0 +201.0916 354498.0 +225.09103 339682.0 + +COMPOUND_NAME: Spirotetramat SCANNUMBER: 1978 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6149,39 +6150,39 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 -117.07031 3145654.0 -119.08569 1788706.0 -131.08598 559926.0 -143.08594 1443391.0 -145.06535 755443.0 -145.10147 3741174.0 -147.08087 660014.0 -155.08603 1939864.0 -157.10155 488130.0 -160.11253 518572.0 -169.10155 615151.0 -173.06003 2045691.0 -173.09608 1047769.0 -182.10933 614118.0 -183.11732 922964.0 -188.10699 1101991.0 -192.09375 469162.0 -197.13313 1231311.0 -207.11739 667038.0 -216.10236 45921764.0 -225.12729 615992.0 -244.13345 5845476.0 -253.12317 483222.0 -270.14972 5260680.0 -302.17508 467268.0 - +117.07031 3145654.0 +119.08569 1788706.0 +131.08598 559926.0 +143.08594 1443391.0 +145.06535 755443.0 +145.10147 3741174.0 +147.08087 660014.0 +155.08603 1939864.0 +157.10155 488130.0 +160.11253 518572.0 +169.10155 615151.0 +173.06003 2045691.0 +173.09608 1047769.0 +182.10933 614118.0 +183.11732 922964.0 +188.10699 1101991.0 +192.09375 469162.0 +197.13313 1231311.0 +207.11739 667038.0 +216.10236 45921764.0 +225.12729 615992.0 +244.13345 5845476.0 +253.12317 483222.0 +270.14972 5260680.0 +302.17508 467268.0 + +COMPOUND_NAME: Spinetoram J SCANNUMBER: 2785 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6194,33 +6195,33 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 -87.04429 367892.0 -95.04928 288081.0 -97.06488 2777411.0 -98.09655 8992013.0 -99.04415 801171.0 -99.08067 1598443.0 -111.04435 203657.0 -115.0755 975367.0 -124.11241 446241.0 -125.05997 894301.0 -127.07556 507677.0 -142.12299 18851726.0 -157.08623 430463.0 -157.10155 1058798.0 -160.13321 524113.0 -171.11707 230127.0 -199.11194 246050.0 -203.10715 581698.0 -217.12222 236328.0 - +87.04429 367892.0 +95.04928 288081.0 +97.06488 2777411.0 +98.09655 8992013.0 +99.04415 801171.0 +99.08067 1598443.0 +111.04435 203657.0 +115.0755 975367.0 +124.11241 446241.0 +125.05997 894301.0 +127.07556 507677.0 +142.12299 18851726.0 +157.08623 430463.0 +157.10155 1058798.0 +160.13321 524113.0 +171.11707 230127.0 +199.11194 246050.0 +203.10715 581698.0 +217.12222 236328.0 + +COMPOUND_NAME: Hydramethylnon SCANNUMBER: 1646 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6233,62 +6234,62 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 -86.09703 592073.0 -97.07668 1102254.0 -102.04713 162761.0 -109.07671 152336.0 -111.09241 210434.0 -112.08799 1438576.0 -112.1001 1334338.0 -113.10799 1043525.0 -126.10352 2018271.0 -127.11132 687935.0 -128.1188 2868988.0 -151.03604 3123530.0 -153.11414 318101.0 -159.04243 1900688.0 -163.12367 266550.0 -169.04726 264978.0 -171.04259 9972201.0 -178.04718 949330.0 -183.04219 978938.0 -196.0376 218268.0 -198.05374 693364.0 -209.05803 231723.0 -213.06461 1076938.0 -214.04874 274804.0 -218.05339 138241.0 -223.04858 173264.0 -225.06474 1428863.0 -238.05968 4320120.0 -239.08025 155000.0 -247.08057 319312.0 -253.14586 318558.0 -255.08643 272181.0 -267.08603 1563035.0 -270.13541 250539.0 -281.12677 392614.0 -295.14307 440522.0 -298.08517 500719.0 -298.15424 170519.0 -299.09323 317366.0 -307.14276 192450.0 -323.14941 13337730.0 -328.07541 186287.0 -334.15344 701456.0 -348.08228 404641.0 -353.0658 262110.0 -366.07346 193709.0 -368.08932 5815862.0 -495.20059 2433116.0 - +86.09703 592073.0 +97.07668 1102254.0 +102.04713 162761.0 +109.07671 152336.0 +111.09241 210434.0 +112.08799 1438576.0 +112.1001 1334338.0 +113.10799 1043525.0 +126.10352 2018271.0 +127.11132 687935.0 +128.1188 2868988.0 +151.03604 3123530.0 +153.11414 318101.0 +159.04243 1900688.0 +163.12367 266550.0 +169.04726 264978.0 +171.04259 9972201.0 +178.04718 949330.0 +183.04219 978938.0 +196.0376 218268.0 +198.05374 693364.0 +209.05803 231723.0 +213.06461 1076938.0 +214.04874 274804.0 +218.05339 138241.0 +223.04858 173264.0 +225.06474 1428863.0 +238.05968 4320120.0 +239.08025 155000.0 +247.08057 319312.0 +253.14586 318558.0 +255.08643 272181.0 +267.08603 1563035.0 +270.13541 250539.0 +281.12677 392614.0 +295.14307 440522.0 +298.08517 500719.0 +298.15424 170519.0 +299.09323 317366.0 +307.14276 192450.0 +323.14941 13337730.0 +328.07541 186287.0 +334.15344 701456.0 +348.08228 404641.0 +353.0658 262110.0 +366.07346 193709.0 +368.08932 5815862.0 +495.20059 2433116.0 + +COMPOUND_NAME: Aminocarb_1 SCANNUMBER: 742 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6301,19 +6302,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 176701.0 -122.06016 1917070.0 -136.07611 928093.0 -137.08363 8823033.0 -152.10725 186336.0 - +120.05733 176701.0 +122.06016 1917070.0 +136.07611 928093.0 +137.08363 8823033.0 +152.10725 186336.0 + +COMPOUND_NAME: Aminocarb_2 SCANNUMBER: 1198 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6326,19 +6327,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -120.05733 247123.0 -122.06016 2666029.0 -136.07611 1253139.0 -137.08363 12201258.0 -152.10725 242082.0 - +120.05733 247123.0 +122.06016 2666029.0 +136.07611 1253139.0 +137.08363 12201258.0 +152.10725 242082.0 + +COMPOUND_NAME: Propamocarb_1 SCANNUMBER: 687 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6351,16 +6352,16 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 201548.0 -102.05516 5038638.0 - +86.0966 201548.0 +102.05516 5038638.0 + +COMPOUND_NAME: Propamocarb_2 SCANNUMBER: 1108 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6373,16 +6374,16 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -86.0966 107829.0 -102.05516 2507023.0 - +86.0966 107829.0 +102.05516 2507023.0 + +COMPOUND_NAME: Formetanate_1 SCANNUMBER: 711 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6395,27 +6396,27 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 -93.03365 1796.0 -107.04935 1981.0 -111.04435 82262.0 -118.04142 1927.0 -120.04462 150907.0 -121.03984 67610.0 -122.06016 5909.0 -122.75254 1678.0 -150.98424 1930.0 -165.1024 143887.0 -173.50876 2616.0 -200.05632 2056.0 -208.52768 2170.0 - +93.03365 1796.0 +107.04935 1981.0 +111.04435 82262.0 +118.04142 1927.0 +120.04462 150907.0 +121.03984 67610.0 +122.06016 5909.0 +122.75254 1678.0 +150.98424 1930.0 +165.1024 143887.0 +173.50876 2616.0 +200.05632 2056.0 +208.52768 2170.0 + +COMPOUND_NAME: Formetanate_2 SCANNUMBER: 1161 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6428,29 +6429,29 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 -91.05441 6330.0 -93.03365 27201.0 -107.04935 4024.0 -111.04435 131558.0 -115.05429 3711.0 -117.06996 5571.0 -118.04177 4476.0 -120.04462 274740.0 -121.03984 113412.0 -122.06016 7843.0 -124.07605 4049.0 -135.04427 4178.0 -145.06488 3067.0 -164.95049 3848.0 -165.1024 263802.0 - +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 + +COMPOUND_NAME: Mexacarbate SCANNUMBER: 1328 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6463,19 +6464,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -134.07283 2632951.0 -136.07611 26036728.0 -150.092 1572118.0 -151.09932 54847764.0 -166.12282 1541928.0 - +134.07283 2632951.0 +136.07611 26036728.0 +150.092 1572118.0 +151.09932 54847764.0 +166.12282 1541928.0 + +COMPOUND_NAME: Monceren SCANNUMBER: 3999 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6488,19 +6489,19 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 -89.03881 550831.0 -94.06543 635265.0 -106.06545 446416.0 -125.01307 512150.0 -125.01532 37442116.0 - +89.03881 550831.0 +94.06543 635265.0 +106.06545 446416.0 +125.01307 512150.0 +125.01532 37442116.0 + +COMPOUND_NAME: Desmedipham SCANNUMBER: 2271 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6513,17 +6514,17 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 -136.03947 1773399.0 -154.04993 1002798.0 -182.08162 6480130.0 - +136.03947 1773399.0 +154.04993 1002798.0 +182.08162 6480130.0 + +COMPOUND_NAME: Phenmedipham SCANNUMBER: 2458 IONMODE: Positive SPECTRUMTYPE: Centroid @@ -6536,13 +6537,12 @@ IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: -COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 -136.03947 2596929.0 -168.06587 7038054.0 - +136.03947 2596929.0 +168.06587 7038054.0 + diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/clean_metadata.msp --- a/test-data/filtering/clean_metadata.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/clean_metadata.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,197 +1,197 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 RETENTION_INDEX: None NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 RETENTION_INDEX: None NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 RETENTION_INDEX: None NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/default_filters.msp --- a/test-data/filtering/default_filters.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/default_filters.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,199 +1,199 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None CHARGE: -1 NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 CHARGE: -1 NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 CHARGE: -1 NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 CHARGE: -1 NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 CHARGE: -1 NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/derive_precursor_mz_out.msp --- a/test-data/filtering/derive_precursor_mz_out.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/derive_precursor_mz_out.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,10 +18,11 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 +COMPOUND_NAME: Phenanthrene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -32,7 +33,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Phenanthrene RETENTION_TIME: None RETENTION_INDEX: 1832.9 ADDUCT: [M]+ @@ -42,9 +42,9 @@ PARENT_MASS: 177.070224 PRECURSOR_MZ: 177.06967542009076 NUM PEAKS: 5 -152.0619 0.1657993569424221 -176.062 0.24558560966311757 -177.06982 0.12764433529926775 -178.0775 1.0 -179.08078 0.16394988149600653 +152.0619 0.1657993569424221 +176.062 0.24558560966311757 +177.06982 0.12764433529926775 +178.0775 1.0 +179.08078 0.16394988149600653 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/mz_range.msp --- a/test-data/filtering/mz_range.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/mz_range.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,129 +1,129 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 41 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 16 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 11 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 10 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 19 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/normalise_intensities.msp --- a/test-data/filtering/normalise_intensities.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/normalise_intensities.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,194 +1,194 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 57 -138.9121 0.31238713555387226 -148.9337 0.03093306182282099 -175.0641 0.8212827951680125 -186.1095 0.08204982258791635 -196.8658 0.6559932163262051 -198.8647 0.6651371915222478 -200.8848 0.23744477531380626 -206.9034 0.8013745219687375 -216.9205 1.0 -234.0134 0.0782063439003671 -254.8252 0.7282800074828951 -256.8215 0.9622769161885076 -258.8237 0.4763537140000675 -266.8652 0.30071259242448867 -268.8537 0.09477374975849262 -306.9914 0.09719532503059093 -312.7841 0.30826464301376666 -316.7777 0.3291912033047409 -322.8157 0.1937471210787636 -324.9549 0.2643519782137348 -334.849 0.12814188059875428 -342.8093 0.10076000453880525 -349.9455 0.06288990023828728 -350.9875 0.18863026217733847 -351.941 0.06028888882073866 -366.8281 0.09978532677864431 -370.7418 0.29948334289140294 -372.7383 0.5941806076478868 -382.8218 0.3930228749651156 -384.8177 0.2548937827568335 -392.7685 0.33468631642219476 -413.2664 0.1216236349083192 -426.7772 0.1665751647616974 -428.7834 0.262351377128715 -434.7287 0.3049380667756389 -436.8161 0.11363104420121628 -440.7322 0.32516890182380237 -442.7401 0.25367480687076976 -450.7016 0.268730177228078 -460.7076 0.13889274619185038 -462.7862 0.06512774590050817 -484.7242 0.13107299809554185 -486.7743 0.14984380989766222 -488.6825 0.376229111528872 -492.744 0.23498572423077985 -494.8953 0.22046305013846423 -498.8794 0.20888946475832396 -500.8484 0.19997396320500985 -502.7832 0.10941688619559184 -510.763 0.15302388699601627 -518.7415 0.13013699218282798 -546.6093 0.2201034418250904 -550.6949 0.18721924576097057 -566.5977 0.15860704680182902 -612.6927 0.061506545999871196 -676.6436 0.06080508591528995 -800.4451 0.08562814917948829 +138.9121 0.31238713555387226 +148.9337 0.03093306182282099 +175.0641 0.8212827951680125 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0.25367480687076976 +450.7016 0.268730177228078 +460.7076 0.13889274619185038 +462.7862 0.06512774590050817 +484.7242 0.13107299809554185 +486.7743 0.14984380989766222 +488.6825 0.376229111528872 +492.744 0.23498572423077985 +494.8953 0.22046305013846423 +498.8794 0.20888946475832396 +500.8484 0.19997396320500985 +502.7832 0.10941688619559184 +510.763 0.15302388699601627 +518.7415 0.13013699218282798 +546.6093 0.2201034418250904 +550.6949 0.18721924576097057 +566.5977 0.15860704680182902 +612.6927 0.061506545999871196 +676.6436 0.06080508591528995 +800.4451 0.08562814917948829 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 35 -131.1733 0.0018370867419900284 -267.2688 0.005686981655625982 -279.0196 0.0018132970906277511 -289.6491 0.04332185234360982 -301.1565 0.014148024487841387 -309.1649 0.01681316793110052 -310.1623 0.2751824048272655 -311.1658 0.012228114653210135 -312.0296 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0.01681316793110052 +310.1623 0.2751824048272655 +311.1658 0.012228114653210135 +312.0296 0.03610959011940033 +330.6757 0.011801281686240601 +525.375 1.0 +526.3783 0.16925822001818533 +527.3812 0.022027643545069038 +551.3321 0.10399173449088443 +552.3348 0.026404532249270578 +553.3314 0.00243163889393971 +562.3269 0.0070232353973927655 +578.2905 0.007060689144739971 +619.3008 0.004418147454139941 +624.296 0.010984767633625341 +813.5403 0.023348169508005768 +814.5336 0.005465242427736922 +955.1171 0.0021642368399005527 +1047.7378 0.1401206216753359 +1048.7399 0.08476366539149328 +1049.7432 0.027900654796038715 +1050.7453 0.006342696149667753 +1069.7158 0.004727978454800783 +1074.1979 0.0031698615710057058 +1075.1968 0.03107427758042852 +1076.2004 0.009706253222314986 +1101.6535 0.0018856526994021623 +1206.3127 0.003483399747305716 +1216.8041 0.004136052723591693 +1217.807 0.0033217691254826334 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 26 -265.2529 0.0027793206039538215 -266.2564 0.00034733340430054716 -279.6362 0.0072989959038771346 -280.6546 0.002163778266032735 -288.6414 0.049436024927126176 -378.2093 0.0037436610481220017 -379.1966 0.0007096996877780199 -522.3565 1.0 -523.354 0.29384865685493955 -549.3267 0.015478600450010918 -576.2749 0.0018060599048590942 -577.3074 0.0005756721239330571 -617.2778 0.0005681454143142512 -625.4543 0.0009879705613649104 -796.9808 0.0033198455052339984 -797.9841 0.0015573701420036753 -809.9883 0.0030801977705220513 -810.9916 0.0016141198844341264 -1043.7028 0.035297475152995465 -1044.7068 0.020362011126266247 -1045.706 0.0068462763386867055 -1046.7131 0.0015906756058816994 -1058.1594 0.00506614361447774 -1059.1626 0.0016160049240511426 -1071.1639 0.0037806052815603864 -1072.1671 0.0012462539997079428 +265.2529 0.0027793206039538215 +266.2564 0.00034733340430054716 +279.6362 0.0072989959038771346 +280.6546 0.002163778266032735 +288.6414 0.049436024927126176 +378.2093 0.0037436610481220017 +379.1966 0.0007096996877780199 +522.3565 1.0 +523.354 0.29384865685493955 +549.3267 0.015478600450010918 +576.2749 0.0018060599048590942 +577.3074 0.0005756721239330571 +617.2778 0.0005681454143142512 +625.4543 0.0009879705613649104 +796.9808 0.0033198455052339984 +797.9841 0.0015573701420036753 +809.9883 0.0030801977705220513 +810.9916 0.0016141198844341264 +1043.7028 0.035297475152995465 +1044.7068 0.020362011126266247 +1045.706 0.0068462763386867055 +1046.7131 0.0015906756058816994 +1058.1594 0.00506614361447774 +1059.1626 0.0016160049240511426 +1071.1639 0.0037806052815603864 +1072.1671 0.0012462539997079428 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 24 -124.1405 0.0005181964913289414 -170.2437 9.837442556482469e-05 -275.6336 0.002226328996889195 -296.147 0.015137694616192635 -482.3247 0.011589847063758851 -483.3283 0.00288178272643532 -496.34 1.0 -497.3442 0.2653231515567137 -498.3462 0.04232013408533278 -499.3493 0.005420441717160338 -770.964 0.003915707588825487 -771.9675 0.0018021637295703144 -783.9721 0.0007822882222085712 -784.9749 0.0002880447335267696 -949.6233 0.0006367701791743273 -950.6274 0.00029216205711611197 -991.6726 0.11294353509394345 -992.6749 0.06067284320350776 -993.6787 0.01901492598860482 -994.6801 0.004257539105397458 -1017.6897 0.013371955835345416 -1018.6656 0.00958844553208827 -1019.6555 0.004583362385803359 -1020.6591 0.0009913747329363162 +124.1405 0.0005181964913289414 +170.2437 9.837442556482469e-05 +275.6336 0.002226328996889195 +296.147 0.015137694616192635 +482.3247 0.011589847063758851 +483.3283 0.00288178272643532 +496.34 1.0 +497.3442 0.2653231515567137 +498.3462 0.04232013408533278 +499.3493 0.005420441717160338 +770.964 0.003915707588825487 +771.9675 0.0018021637295703144 +783.9721 0.0007822882222085712 +784.9749 0.0002880447335267696 +949.6233 0.0006367701791743273 +950.6274 0.00029216205711611197 +991.6726 0.11294353509394345 +992.6749 0.06067284320350776 +993.6787 0.01901492598860482 +994.6801 0.004257539105397458 +1017.6897 0.013371955835345416 +1018.6656 0.00958844553208827 +1019.6555 0.004583362385803359 +1020.6591 0.0009913747329363162 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 20 -218.1386 0.15798873862212878 -337.0623 1.0 -338.0654 0.09890394032518758 -353.0361 0.4179579198062785 -359.0443 0.5462303157441691 -360.0459 0.0566706776455141 -375.018 0.3288449119592981 -376.0216 0.03090241565776916 -381.0261 0.15250232222627247 -396.9999 0.1163570494660839 -417.0027 0.1558882553976487 -418.9966 0.049466444781898614 -432.9764 0.11028677643551825 -438.9851 0.12751548668671656 -440.9796 0.037939268467062706 -454.9592 0.11074974998154162 -456.9603 0.042570661713847026 -470.9263 0.04096521385282981 -512.8989 0.04592824335196862 -572.871 0.03930742730214083 +218.1386 0.15798873862212878 +337.0623 1.0 +338.0654 0.09890394032518758 +353.0361 0.4179579198062785 +359.0443 0.5462303157441691 +360.0459 0.0566706776455141 +375.018 0.3288449119592981 +376.0216 0.03090241565776916 +381.0261 0.15250232222627247 +396.9999 0.1163570494660839 +417.0027 0.1558882553976487 +418.9966 0.049466444781898614 +432.9764 0.11028677643551825 +438.9851 0.12751548668671656 +440.9796 0.037939268467062706 +454.9592 0.11074974998154162 +456.9603 0.042570661713847026 +470.9263 0.04096521385282981 +512.8989 0.04592824335196862 +572.871 0.03930742730214083 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/reduce_to_top_n_peaks.msp --- a/test-data/filtering/reduce_to_top_n_peaks.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/reduce_to_top_n_peaks.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,57 +1,57 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 5 -175.0641 26780143.0 -206.9034 26130980.0 -216.9205 32607700.0 -254.8252 23747536.0 -256.8215 31377637.0 +175.0641 26780143.0 +206.9034 26130980.0 +216.9205 32607700.0 +254.8252 23747536.0 +256.8215 31377637.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 5 -310.1623 295359836.0 -525.375 1073323842.0 -526.3783 181668883.0 -551.3321 111616808.0 -1047.7378 150394804.0 +310.1623 295359836.0 +525.375 1073323842.0 +526.3783 181668883.0 +551.3321 111616808.0 +1047.7378 150394804.0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 5 -288.6414 202172046.0 -522.3565 4089569222.0 -523.354 1201714423.0 -1043.7028 144351468.0 -1044.7068 83271854.0 +288.6414 202172046.0 +522.3565 4089569222.0 +523.354 1201714423.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 5 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -991.6726 1420557258.0 -992.6749 763118028.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +991.6726 1420557258.0 +992.6749 763118028.0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 5 -218.1386 14009249.0 -337.0623 88672453.0 -353.0361 37061354.0 -359.0443 48435582.0 -375.018 29159485.0 +218.1386 14009249.0 +337.0623 88672453.0 +353.0361 37061354.0 +359.0443 48435582.0 +375.018 29159485.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/filtering/relative_intensity.msp --- a/test-data/filtering/relative_intensity.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/filtering/relative_intensity.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,51 +1,51 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: C002 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C002 RETENTION_TIME: 520.25 RETENTION_INDEX: 1234.5 NUM PEAKS: 0 +COMPOUND_NAME: C003 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C003 RETENTION_TIME: 483.67 NUM PEAKS: 0 +COMPOUND_NAME: C004 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C004 RETENTION_TIME: 473.48 NUM PEAKS: 0 +COMPOUND_NAME: C005 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C005 RETENTION_TIME: 41.72 NUM PEAKS: 3 -353.0361 37061354.0 -359.0443 48435582.0 -375.018 29159485.0 +353.0361 37061354.0 +359.0443 48435582.0 +375.018 29159485.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/metadata_merge/output.msp --- a/test-data/metadata_merge/output.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/metadata_merge/output.msp Mon Jun 30 12:57:48 2025 +0000 @@ -8,8 +8,8 @@ INCHIKEY: XTWYTFMLZFPYCI-UHFFFAOYSA-N SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O NUM PEAKS: 2 -135.0 83.0 -136.0 999.0 +135.0 83.0 +136.0 999.0 INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N INCHI: InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 @@ -22,7 +22,7 @@ IONMODE: negative SMILES: C1=C(OC=C(C1=O)O)CO NUM PEAKS: 1 -141.0194 999.0 +141.0194 999.0 INCHI: InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3 INSTRUMENTTYPE: LC-ESI-ITFT @@ -35,7 +35,7 @@ INCHIKEY: nan SMILES: CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 NUM PEAKS: 3 -99.0917 6.0 -165.0698 2.0 -167.0856 999.0 +99.0917 6.0 +165.0698 2.0 +167.0856 999.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_key/out2_matchms_remove_key.msp --- a/test-data/remove_key/out2_matchms_remove_key.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_key/out2_matchms_remove_key.msp Mon Jun 30 12:57:48 2025 +0000 @@ -2,183 +2,183 @@ RETENTIONTIME: 38.74 RETENTIONINDEX: -1 NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 NAME: C002 RETENTIONTIME: 520.25 RETENTIONINDEX: 1234.5 NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 NAME: C003 RETENTIONTIME: 483.67 NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 NAME: C004 RETENTIONTIME: 473.48 NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 NAME: C005 RETENTIONTIME: 41.72 NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_key/out_matchms_remove_key.msp --- a/test-data/remove_key/out_matchms_remove_key.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_key/out_matchms_remove_key.msp Mon Jun 30 12:57:48 2025 +0000 @@ -3,187 +3,187 @@ RETENTIONINDEX: -1 SPECTRUMTYPE: Centroid NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 NAME: C002 RETENTIONTIME: 520.25 RETENTIONINDEX: 1234.5 SPECTRUMTYPE: Centroid NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 NAME: C003 RETENTIONTIME: 483.67 SPECTRUMTYPE: Centroid NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 NAME: C004 RETENTIONTIME: 473.48 SPECTRUMTYPE: Centroid NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 NAME: C005 RETENTIONTIME: 41.72 SPECTRUMTYPE: Centroid NUM PEAKS: 20 -218.1386 14009249.0 -337.0623 88672453.0 -338.0654 8770055.0 -353.0361 37061354.0 -359.0443 48435582.0 -360.0459 5025128.0 -375.018 29159485.0 -376.0216 2740193.0 -381.0261 13522755.0 -396.9999 10317665.0 -417.0027 13822994.0 -418.9966 4386311.0 -432.9764 9779399.0 -438.9851 11307111.0 -440.9796 3364168.0 -454.9592 9820452.0 -456.9603 3774845.0 -470.9263 3632486.0 -512.8989 4072570.0 -572.871 3485486.0 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_compound_name.msp --- a/test-data/remove_spectra/require_compound_name.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_compound_name.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,44 +42,45 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -90,7 +91,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -100,7 +100,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_formula.msp --- a/test-data/remove_spectra/require_formula.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_formula.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,21 +42,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -67,7 +68,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -77,7 +77,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_inchi.msp --- a/test-data/remove_spectra/require_inchi.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_inchi.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,8 +1,8 @@ +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -10,18 +10,18 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_inchi_removed_spectra.msp --- a/test-data/remove_spectra/require_inchi_removed_spectra.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_inchi_removed_spectra.msp Mon Jun 30 12:57:48 2025 +0000 @@ -7,65 +7,66 @@ RETENTION_INDEX: 0.0 SMILES: nan NUM PEAKS: 3 -292.0 999.0 -314.0 118.89 -348.0 734.24 +292.0 999.0 +314.0 118.89 +348.0 734.24 +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -76,7 +77,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -86,7 +86,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_inchikey.msp --- a/test-data/remove_spectra/require_inchikey.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_inchikey.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,7 +18,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_precursor_mz.msp --- a/test-data/remove_spectra/require_precursor_mz.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_precursor_mz.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,3 +1,4 @@ +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -8,7 +9,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -18,7 +18,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_retention_index.msp --- a/test-data/remove_spectra/require_retention_index.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_retention_index.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,40 +1,40 @@ +COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol FORMULA: C13H14O CASNO: 2000130-22-2 ID: 7198 COMMENT: SpectrumID: 1752764; Source: A1-13-956/SMS7-13; DOI: 10.1021/ol1029996; QI: 383; Class: Benzene and substituted derivatives; CASRN not real! |RI:1588| -COMPOUND_NAME: ((1R*,2R*)-1-Methyl-2-phenylethynylcyclopropyl)methanol PARENT_MASS: 186.1044655 RETENTION_INDEX: 1588.0 PUBCHEMID: 130762197 NOMINAL_MASS: 186 INCHI: nan NUM PEAKS: 20 -51.0 89.92 -63.0 89.92 -77.0 179.84 -88.0 39.96 -89.0 59.95 -91.0 49.95 -102.0 149.86 -113.0 49.95 -115.0 229.79 -127.0 139.87 -128.0 999.0 -129.0 199.82 -144.0 99.91 -155.0 119.89 -156.0 14.89 -157.0 1.1 -158.0 0.1 -186.0 39.96 -187.0 5.89 -188.0 0.5 +51.0 89.92 +63.0 89.92 +77.0 179.84 +88.0 39.96 +89.0 59.95 +91.0 49.95 +102.0 149.86 +113.0 49.95 +115.0 229.79 +127.0 139.87 +128.0 999.0 +129.0 199.82 +144.0 99.91 +155.0 119.89 +156.0 14.89 +157.0 1.1 +158.0 0.1 +186.0 39.96 +187.0 5.89 +188.0 0.5 +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -42,21 +42,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -67,7 +68,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -77,7 +77,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_retention_time.msp --- a/test-data/remove_spectra/require_retention_time.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_retention_time.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,23 +1,23 @@ +COMPOUND_NAME: C001 IONMODE: negative SPECTRUMTYPE: Centroid -COMPOUND_NAME: C001 RETENTION_TIME: 38.74 RETENTION_INDEX: None NUM PEAKS: 16 -138.9121 10186226.0 -175.0641 26780143.0 -196.8658 21390430.0 -198.8647 21688594.0 -206.9034 26130980.0 -254.8252 23747536.0 -258.8237 15532799.0 -266.8652 9805546.0 -312.7841 10051801.0 -316.7777 10734168.0 -372.7383 19374863.0 -382.8218 12815572.0 -392.7685 10913351.0 -434.7287 9943329.0 -440.7322 10603010.0 -488.6825 12267966.0 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/remove_spectra/require_smiles.msp --- a/test-data/remove_spectra/require_smiles.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/remove_spectra/require_smiles.msp Mon Jun 30 12:57:48 2025 +0000 @@ -1,8 +1,8 @@ +COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate FORMULA: C34H54O4 CASNO: 2000774-54-3 ID: 36905 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| -COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate PARENT_MASS: 526.40221 RETENTION_INDEX: 3353.0 PUBCHEMID: 236415 @@ -10,21 +10,22 @@ INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 NUM PEAKS: 14 -189.0 419.62 -203.0 249.77 -216.0 149.86 -262.0 79.93 -276.0 49.95 -393.0 149.86 -423.0 219.8 -453.0 179.84 -466.0 999.0 -526.0 179.84 -527.0 68.94 -528.0 14.29 -529.0 2.1 -530.0 0.2 +189.0 419.62 +203.0 249.77 +216.0 149.86 +262.0 79.93 +276.0 49.95 +393.0 149.86 +423.0 219.8 +453.0 179.84 +466.0 999.0 +526.0 179.84 +527.0 68.94 +528.0 14.29 +529.0 2.1 +530.0 0.2 +COMPOUND_NAME: Perylene SCANNUMBER: -1 IONMODE: positive SPECTRUMTYPE: Centroid @@ -35,7 +36,6 @@ INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS IONIZATION: EI+ LICENSE: CC BY-NC -COMPOUND_NAME: Perylene RETENTION_TIME: None RETENTION_INDEX: 2886.9 ADDUCT: [M]+ @@ -45,7 +45,7 @@ PARENT_MASS: 251.08595400000002 PRECURSOR_MZ: 251.08540542009078 NUM PEAKS: 3 -250.07765 0.3282529462971431 -252.09323 1.0 -253.09656 0.20573802940517583 +250.07765 0.3282529462971431 +252.09323 1.0 +253.09656 0.20573802940517583 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/chunk-size/chunk_0.msp --- a/test-data/split/chunk-size/chunk_0.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/chunk-size/chunk_0.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,81 +22,81 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 NUM PEAKS: 75 -51.0 2.66 -55.0 8.0 -57.0 7.33 -58.0 1.33 -59.0 1.33 -60.0 14.0 -61.0 1.33 -62.0 3.33 -63.0 3.33 -66.0 1.33 -68.0 8.66 -70.0 2.0 -72.0 5.33 -73.0 7.33 -74.0 3.33 -75.0 2.66 -76.0 2.0 -78.0 1.33 -80.0 4.0 -81.0 2.0 -82.0 1.33 -83.0 3.33 -86.0 12.66 -87.0 8.66 -92.0 2.0 -93.0 10.0 -94.0 6.0 -98.0 14.66 -99.0 83.33 -100.0 60.66 -104.0 4.0 -107.0 1.33 -108.0 1.33 -110.0 3.33 -112.0 1.33 -113.0 1.33 -115.0 1.33 -116.0 1.33 -120.0 1.33 -122.0 4.0 -123.0 2.66 -124.0 2.66 -125.0 2.0 -126.0 1.33 -134.0 1.33 -135.0 2.0 -137.0 1.33 -147.0 1.33 -149.0 2.0 -150.0 4.66 -151.0 3.33 -159.0 2.0 -162.0 2.0 -163.0 2.66 -173.0 2.0 -174.0 8.66 -175.0 4.66 -177.0 2.0 -187.0 5.33 -188.0 4.66 -189.0 56.66 -190.0 12.0 -191.0 16.66 -198.0 10.66 -199.0 9.33 -200.0 72.66 -201.0 99.99 -202.0 16.0 -203.0 1.33 -207.0 1.33 -214.0 1.33 -217.0 25.33 -218.0 5.33 -247.0 52.66 -248.0 10.16 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 NAME: 2,4-DINITROPHENOL SYNONYM: 2,4-DINITROPHENOL @@ -122,70 +122,70 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 NUM PEAKS: 64 -51.0 27.22 -52.0 19.9 -53.0 61.8 -54.0 6.76 -55.0 13.95 -56.0 3.86 -57.0 11.52 -60.0 6.43 -61.0 13.38 -62.0 36.19 -63.0 61.37 -64.0 26.2 -65.0 6.74 -66.0 5.1 -67.0 7.43 -68.0 10.32 -69.0 29.16 -70.0 5.53 -71.0 6.11 -73.0 4.14 -74.0 3.92 -75.0 3.49 -76.0 4.33 -77.0 6.21 -78.0 5.1 -79.0 35.07 -80.0 9.85 -81.0 16.0 -82.0 5.37 -83.0 6.13 -84.0 2.96 -85.0 3.0 -90.0 12.01 -91.0 53.25 -92.0 28.32 -93.0 18.25 -94.0 3.51 -95.0 6.41 -96.0 5.43 -97.0 5.12 -98.0 2.43 -105.0 3.76 -106.0 6.35 -107.0 38.97 -108.0 7.11 -109.0 3.98 -111.0 2.63 -120.0 2.12 -121.0 4.45 -122.0 4.0 -123.0 3.14 -126.0 2.12 -136.0 2.77 -137.0 3.14 -138.0 3.55 -149.0 4.12 -153.0 4.02 -154.0 39.3 -155.0 3.16 -168.0 3.29 -183.0 3.26 -184.0 99.99 -185.0 8.17 -186.0 1.34 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL @@ -211,42 +211,42 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 36 -51.0 2.25 -53.0 6.4 -60.0 4.13 -61.0 9.78 -62.0 20.36 -63.0 32.41 -64.0 5.58 -71.0 2.16 -72.0 8.31 -73.0 13.57 -74.0 6.23 -75.0 5.23 -81.0 8.28 -82.0 5.27 -83.0 2.81 -91.0 2.06 -97.0 6.25 -98.0 25.55 -99.0 33.74 -100.0 9.84 -101.0 12.32 -107.0 2.31 -109.0 2.08 -126.0 7.67 -127.0 3.67 -128.0 2.81 -133.0 5.09 -134.0 7.44 -135.0 3.61 -136.0 4.75 -161.0 3.6 -162.0 99.99 -163.0 8.7 -164.0 62.28 -165.0 4.54 -166.0 9.78 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL @@ -272,48 +272,48 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 44 -51.0 5.05 -52.0 2.29 -53.0 22.87 -59.0 3.69 -60.0 16.58 -61.0 33.26 -62.0 62.1 -63.0 99.99 -64.0 11.61 -65.0 2.73 -66.0 4.11 -71.0 2.98 -72.0 12.03 -73.0 32.28 -74.0 12.69 -75.0 11.42 -81.0 6.65 -82.0 4.64 -83.0 3.82 -84.0 3.02 -85.0 2.81 -87.0 2.86 -89.0 2.17 -90.0 2.05 -91.0 6.28 -96.0 3.57 -97.0 15.64 -98.0 39.0 -99.0 33.72 -100.0 13.84 -101.0 10.87 -126.0 9.01 -127.0 3.11 -128.0 3.25 -133.0 6.28 -134.0 4.28 -135.0 4.21 -136.0 2.59 -161.0 11.74 -162.0 89.04 -163.0 12.37 -164.0 52.89 -165.0 4.62 -166.0 8.78 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/chunk-size/chunk_1.msp --- a/test-data/split/chunk-size/chunk_1.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,39 +22,39 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 33 -53.0 7.25 -60.0 3.0 -61.0 8.88 -62.0 17.84 -63.0 70.92 -64.0 8.02 -65.0 2.01 -72.0 5.48 -73.0 12.35 -74.0 4.63 -75.0 4.81 -81.0 6.73 -82.0 4.37 -83.0 2.09 -91.0 3.83 -97.0 7.27 -98.0 34.04 -99.0 15.04 -100.0 13.17 -101.0 4.37 -107.0 2.61 -125.0 2.01 -126.0 33.42 -127.0 3.34 -128.0 11.41 -133.0 3.34 -135.0 2.17 -161.0 2.35 -162.0 99.99 -163.0 8.23 -164.0 63.43 -165.0 4.35 -166.0 9.91 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL @@ -80,48 +80,48 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 42 -51.0 4.43 -53.0 10.39 -60.0 9.21 -61.0 24.93 -62.0 43.19 -63.0 99.99 -64.0 12.57 -65.0 4.81 -66.0 3.39 -71.0 3.67 -72.0 15.34 -73.0 25.07 -74.0 11.84 -75.0 8.79 -81.0 4.78 -82.0 3.25 -83.0 2.63 -84.0 3.87 -85.0 2.49 -87.0 5.09 -89.0 2.21 -91.0 6.02 -96.0 3.11 -97.0 12.05 -98.0 35.88 -99.0 22.09 -100.0 13.5 -101.0 6.26 -107.0 3.33 -109.0 2.73 -125.0 3.11 -126.0 59.16 -127.0 5.61 -128.0 19.32 -133.0 5.33 -135.0 2.84 -161.0 2.52 -162.0 68.96 -163.0 6.51 -164.0 51.64 -165.0 2.9 -166.0 7.58 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL @@ -147,43 +147,43 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 37 -51.0 3.07 -53.0 12.34 -60.0 6.21 -61.0 19.31 -62.0 35.08 -63.0 99.99 -64.0 10.24 -66.0 2.25 -71.0 3.05 -72.0 10.59 -73.0 19.52 -74.0 8.59 -75.0 6.44 -81.0 6.82 -82.0 4.45 -83.0 2.77 -84.0 2.03 -91.0 2.34 -96.0 3.78 -97.0 31.79 -98.0 38.03 -99.0 21.59 -100.0 13.06 -101.0 4.67 -125.0 4.82 -126.0 20.32 -127.0 3.76 -128.0 7.38 -133.0 4.02 -134.0 2.72 -135.0 2.64 -161.0 19.22 -162.0 94.19 -163.0 15.34 -164.0 55.32 -165.0 5.54 -166.0 9.19 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL @@ -209,36 +209,36 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 32 -51.0 1.24 -53.0 4.19 -60.0 3.61 -61.0 8.59 -62.0 16.38 -63.0 31.53 -64.0 4.94 -72.0 4.88 -73.0 10.01 -74.0 4.53 -75.0 3.92 -81.0 6.85 -82.0 4.37 -83.0 2.46 -97.0 7.3 -98.0 27.86 -99.0 28.43 -100.0 10.31 -101.0 9.88 -126.0 8.1 -127.0 4.51 -128.0 3.3 -133.0 4.08 -134.0 6.58 -135.0 2.96 -136.0 4.15 -161.0 3.31 -162.0 99.99 -163.0 8.57 -164.0 60.06 -165.0 4.43 -166.0 9.68 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/chunk-size/chunk_2.msp --- a/test-data/split/chunk-size/chunk_2.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,71 +22,71 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 65 -51.0 2.58 -53.0 14.73 -59.0 2.03 -60.0 12.75 -61.0 30.62 -62.0 36.79 -63.0 19.11 -64.0 2.15 -65.0 5.23 -66.0 13.42 -67.0 7.46 -69.0 2.46 -71.0 6.55 -72.0 13.85 -73.0 16.02 -74.0 7.55 -75.0 4.47 -79.0 2.34 -80.0 8.06 -81.0 5.21 -82.0 3.22 -83.0 7.1 -84.0 6.05 -85.0 6.38 -86.0 2.53 -87.0 3.44 -89.0 1.93 -95.0 3.8 -96.0 33.63 -97.0 67.27 -98.0 25.02 -99.0 31.7 -100.0 5.86 -106.0 2.03 -107.0 8.66 -108.0 3.94 -109.0 6.55 -131.0 12.51 -132.0 48.06 -133.0 32.0 -134.0 33.42 -135.0 18.37 -136.0 6.55 -137.0 2.96 -149.0 6.48 -151.0 3.39 -160.0 10.69 -161.0 4.76 -162.0 10.76 -163.0 3.58 -164.0 3.61 -167.0 4.06 -169.0 3.89 -177.0 4.76 -179.0 2.94 -192.0 6.69 -194.0 4.64 -195.0 6.79 -196.0 99.99 -197.0 11.45 -198.0 92.58 -199.0 7.82 -200.0 29.54 -201.0 2.08 -202.0 3.15 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL @@ -112,70 +112,70 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 66 -53.0 14.63 -55.0 2.49 -57.0 2.2 -60.0 12.21 -61.0 32.06 -62.0 42.22 -63.0 36.9 -64.0 4.32 -65.0 8.43 -66.0 23.0 -67.0 12.65 -68.0 2.71 -71.0 6.78 -72.0 13.68 -73.0 17.64 -74.0 8.84 -75.0 5.57 -80.0 9.94 -81.0 8.84 -82.0 4.21 -83.0 8.62 -84.0 6.16 -85.0 5.83 -87.0 3.92 -89.0 2.2 -90.0 2.89 -91.0 2.09 -95.0 4.84 -96.0 34.11 -97.0 70.76 -98.0 39.72 -99.0 38.18 -100.0 10.63 -101.0 2.64 -106.0 2.45 -107.0 9.09 -108.0 3.77 -109.0 7.22 -111.0 2.23 -125.0 3.44 -126.0 8.91 -127.0 2.05 -128.0 3.52 -131.0 18.48 -132.0 57.96 -133.0 22.12 -134.0 40.71 -135.0 10.45 -136.0 7.81 -160.0 31.84 -161.0 5.2 -162.0 50.47 -163.0 5.2 -164.0 22.81 -166.0 5.57 -167.0 4.1 -168.0 2.56 -169.0 3.63 -195.0 3.59 -196.0 99.99 -197.0 9.68 -198.0 91.34 -199.0 7.07 -200.0 28.42 -201.0 2.09 -202.0 3.04 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/num-chunks/chunk_0.msp --- a/test-data/split/num-chunks/chunk_0.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,81 +22,81 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 NUM PEAKS: 75 -51.0 2.66 -55.0 8.0 -57.0 7.33 -58.0 1.33 -59.0 1.33 -60.0 14.0 -61.0 1.33 -62.0 3.33 -63.0 3.33 -66.0 1.33 -68.0 8.66 -70.0 2.0 -72.0 5.33 -73.0 7.33 -74.0 3.33 -75.0 2.66 -76.0 2.0 -78.0 1.33 -80.0 4.0 -81.0 2.0 -82.0 1.33 -83.0 3.33 -86.0 12.66 -87.0 8.66 -92.0 2.0 -93.0 10.0 -94.0 6.0 -98.0 14.66 -99.0 83.33 -100.0 60.66 -104.0 4.0 -107.0 1.33 -108.0 1.33 -110.0 3.33 -112.0 1.33 -113.0 1.33 -115.0 1.33 -116.0 1.33 -120.0 1.33 -122.0 4.0 -123.0 2.66 -124.0 2.66 -125.0 2.0 -126.0 1.33 -134.0 1.33 -135.0 2.0 -137.0 1.33 -147.0 1.33 -149.0 2.0 -150.0 4.66 -151.0 3.33 -159.0 2.0 -162.0 2.0 -163.0 2.66 -173.0 2.0 -174.0 8.66 -175.0 4.66 -177.0 2.0 -187.0 5.33 -188.0 4.66 -189.0 56.66 -190.0 12.0 -191.0 16.66 -198.0 10.66 -199.0 9.33 -200.0 72.66 -201.0 99.99 -202.0 16.0 -203.0 1.33 -207.0 1.33 -214.0 1.33 -217.0 25.33 -218.0 5.33 -247.0 52.66 -248.0 10.16 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 NAME: 3,4-DICHLOROPHENOL SYNONYM: 3,4-DICHLOROPHENOL @@ -122,42 +122,42 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 36 -51.0 2.25 -53.0 6.4 -60.0 4.13 -61.0 9.78 -62.0 20.36 -63.0 32.41 -64.0 5.58 -71.0 2.16 -72.0 8.31 -73.0 13.57 -74.0 6.23 -75.0 5.23 -81.0 8.28 -82.0 5.27 -83.0 2.81 -91.0 2.06 -97.0 6.25 -98.0 25.55 -99.0 33.74 -100.0 9.84 -101.0 12.32 -107.0 2.31 -109.0 2.08 -126.0 7.67 -127.0 3.67 -128.0 2.81 -133.0 5.09 -134.0 7.44 -135.0 3.61 -136.0 4.75 -161.0 3.6 -162.0 99.99 -163.0 8.7 -164.0 62.28 -165.0 4.54 -166.0 9.78 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 NAME: 2,6-DICHLOROPHENOL SYNONYM: 2,6-DICHLOROPHENOL @@ -183,39 +183,39 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 33 -53.0 7.25 -60.0 3.0 -61.0 8.88 -62.0 17.84 -63.0 70.92 -64.0 8.02 -65.0 2.01 -72.0 5.48 -73.0 12.35 -74.0 4.63 -75.0 4.81 -81.0 6.73 -82.0 4.37 -83.0 2.09 -91.0 3.83 -97.0 7.27 -98.0 34.04 -99.0 15.04 -100.0 13.17 -101.0 4.37 -107.0 2.61 -125.0 2.01 -126.0 33.42 -127.0 3.34 -128.0 11.41 -133.0 3.34 -135.0 2.17 -161.0 2.35 -162.0 99.99 -163.0 8.23 -164.0 63.43 -165.0 4.35 -166.0 9.91 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 NAME: 2,4-DICHLOROPHENOL SYNONYM: 2,4-DICHLOROPHENOL @@ -241,43 +241,43 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 37 -51.0 3.07 -53.0 12.34 -60.0 6.21 -61.0 19.31 -62.0 35.08 -63.0 99.99 -64.0 10.24 -66.0 2.25 -71.0 3.05 -72.0 10.59 -73.0 19.52 -74.0 8.59 -75.0 6.44 -81.0 6.82 -82.0 4.45 -83.0 2.77 -84.0 2.03 -91.0 2.34 -96.0 3.78 -97.0 31.79 -98.0 38.03 -99.0 21.59 -100.0 13.06 -101.0 4.67 -125.0 4.82 -126.0 20.32 -127.0 3.76 -128.0 7.38 -133.0 4.02 -134.0 2.72 -135.0 2.64 -161.0 19.22 -162.0 94.19 -163.0 15.34 -164.0 55.32 -165.0 5.54 -166.0 9.19 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 NAME: 2,4,5-TRICHLOROPHENOL SYNONYM: 2,4,5-TRICHLOROPHENOL @@ -303,69 +303,69 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 65 -51.0 2.58 -53.0 14.73 -59.0 2.03 -60.0 12.75 -61.0 30.62 -62.0 36.79 -63.0 19.11 -64.0 2.15 -65.0 5.23 -66.0 13.42 -67.0 7.46 -69.0 2.46 -71.0 6.55 -72.0 13.85 -73.0 16.02 -74.0 7.55 -75.0 4.47 -79.0 2.34 -80.0 8.06 -81.0 5.21 -82.0 3.22 -83.0 7.1 -84.0 6.05 -85.0 6.38 -86.0 2.53 -87.0 3.44 -89.0 1.93 -95.0 3.8 -96.0 33.63 -97.0 67.27 -98.0 25.02 -99.0 31.7 -100.0 5.86 -106.0 2.03 -107.0 8.66 -108.0 3.94 -109.0 6.55 -131.0 12.51 -132.0 48.06 -133.0 32.0 -134.0 33.42 -135.0 18.37 -136.0 6.55 -137.0 2.96 -149.0 6.48 -151.0 3.39 -160.0 10.69 -161.0 4.76 -162.0 10.76 -163.0 3.58 -164.0 3.61 -167.0 4.06 -169.0 3.89 -177.0 4.76 -179.0 2.94 -192.0 6.69 -194.0 4.64 -195.0 6.79 -196.0 99.99 -197.0 11.45 -198.0 92.58 -199.0 7.82 -200.0 29.54 -201.0 2.08 -202.0 3.15 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/num-chunks/chunk_1.msp --- a/test-data/split/num-chunks/chunk_1.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,70 +22,70 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 NUM PEAKS: 64 -51.0 27.22 -52.0 19.9 -53.0 61.8 -54.0 6.76 -55.0 13.95 -56.0 3.86 -57.0 11.52 -60.0 6.43 -61.0 13.38 -62.0 36.19 -63.0 61.37 -64.0 26.2 -65.0 6.74 -66.0 5.1 -67.0 7.43 -68.0 10.32 -69.0 29.16 -70.0 5.53 -71.0 6.11 -73.0 4.14 -74.0 3.92 -75.0 3.49 -76.0 4.33 -77.0 6.21 -78.0 5.1 -79.0 35.07 -80.0 9.85 -81.0 16.0 -82.0 5.37 -83.0 6.13 -84.0 2.96 -85.0 3.0 -90.0 12.01 -91.0 53.25 -92.0 28.32 -93.0 18.25 -94.0 3.51 -95.0 6.41 -96.0 5.43 -97.0 5.12 -98.0 2.43 -105.0 3.76 -106.0 6.35 -107.0 38.97 -108.0 7.11 -109.0 3.98 -111.0 2.63 -120.0 2.12 -121.0 4.45 -122.0 4.0 -123.0 3.14 -126.0 2.12 -136.0 2.77 -137.0 3.14 -138.0 3.55 -149.0 4.12 -153.0 4.02 -154.0 39.3 -155.0 3.16 -168.0 3.29 -183.0 3.26 -184.0 99.99 -185.0 8.17 -186.0 1.34 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 NAME: 2,5-DICHLOROPHENOL SYNONYM: 2,5-DICHLOROPHENOL @@ -111,50 +111,50 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 44 -51.0 5.05 -52.0 2.29 -53.0 22.87 -59.0 3.69 -60.0 16.58 -61.0 33.26 -62.0 62.1 -63.0 99.99 -64.0 11.61 -65.0 2.73 -66.0 4.11 -71.0 2.98 -72.0 12.03 -73.0 32.28 -74.0 12.69 -75.0 11.42 -81.0 6.65 -82.0 4.64 -83.0 3.82 -84.0 3.02 -85.0 2.81 -87.0 2.86 -89.0 2.17 -90.0 2.05 -91.0 6.28 -96.0 3.57 -97.0 15.64 -98.0 39.0 -99.0 33.72 -100.0 13.84 -101.0 10.87 -126.0 9.01 -127.0 3.11 -128.0 3.25 -133.0 6.28 -134.0 4.28 -135.0 4.21 -136.0 2.59 -161.0 11.74 -162.0 89.04 -163.0 12.37 -164.0 52.89 -165.0 4.62 -166.0 8.78 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 NAME: 2,3-DICHLOROPHENOL SYNONYM: 2,3-DICHLOROPHENOL @@ -180,48 +180,48 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 42 -51.0 4.43 -53.0 10.39 -60.0 9.21 -61.0 24.93 -62.0 43.19 -63.0 99.99 -64.0 12.57 -65.0 4.81 -66.0 3.39 -71.0 3.67 -72.0 15.34 -73.0 25.07 -74.0 11.84 -75.0 8.79 -81.0 4.78 -82.0 3.25 -83.0 2.63 -84.0 3.87 -85.0 2.49 -87.0 5.09 -89.0 2.21 -91.0 6.02 -96.0 3.11 -97.0 12.05 -98.0 35.88 -99.0 22.09 -100.0 13.5 -101.0 6.26 -107.0 3.33 -109.0 2.73 -125.0 3.11 -126.0 59.16 -127.0 5.61 -128.0 19.32 -133.0 5.33 -135.0 2.84 -161.0 2.52 -162.0 68.96 -163.0 6.51 -164.0 51.64 -165.0 2.9 -166.0 7.58 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 NAME: 3,5-DICHLOROPHENOL SYNONYM: 3,5-DICHLOROPHENOL @@ -247,38 +247,38 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 32 -51.0 1.24 -53.0 4.19 -60.0 3.61 -61.0 8.59 -62.0 16.38 -63.0 31.53 -64.0 4.94 -72.0 4.88 -73.0 10.01 -74.0 4.53 -75.0 3.92 -81.0 6.85 -82.0 4.37 -83.0 2.46 -97.0 7.3 -98.0 27.86 -99.0 28.43 -100.0 10.31 -101.0 9.88 -126.0 8.1 -127.0 4.51 -128.0 3.3 -133.0 4.08 -134.0 6.58 -135.0 2.96 -136.0 4.15 -161.0 3.31 -162.0 99.99 -163.0 8.57 -164.0 60.06 -165.0 4.43 -166.0 9.68 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 NAME: 2,4,6-TRICHLOROPHENOL SYNONYM: 2,4,6-TRICHLOROPHENOL @@ -304,70 +304,70 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 66 -53.0 14.63 -55.0 2.49 -57.0 2.2 -60.0 12.21 -61.0 32.06 -62.0 42.22 -63.0 36.9 -64.0 4.32 -65.0 8.43 -66.0 23.0 -67.0 12.65 -68.0 2.71 -71.0 6.78 -72.0 13.68 -73.0 17.64 -74.0 8.84 -75.0 5.57 -80.0 9.94 -81.0 8.84 -82.0 4.21 -83.0 8.62 -84.0 6.16 -85.0 5.83 -87.0 3.92 -89.0 2.2 -90.0 2.89 -91.0 2.09 -95.0 4.84 -96.0 34.11 -97.0 70.76 -98.0 39.72 -99.0 38.18 -100.0 10.63 -101.0 2.64 -106.0 2.45 -107.0 9.09 -108.0 3.77 -109.0 7.22 -111.0 2.23 -125.0 3.44 -126.0 8.91 -127.0 2.05 -128.0 3.52 -131.0 18.48 -132.0 57.96 -133.0 22.12 -134.0 40.71 -135.0 10.45 -136.0 7.81 -160.0 31.84 -161.0 5.2 -162.0 50.47 -163.0 5.2 -164.0 22.81 -166.0 5.57 -167.0 4.1 -168.0 2.56 -169.0 3.63 -195.0 3.59 -196.0 99.99 -197.0 9.68 -198.0 91.34 -199.0 7.07 -200.0 28.42 -201.0 2.09 -202.0 3.04 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/0.msp --- a/test-data/split/one-per-file/0.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/0.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,79 +22,79 @@ MOLECULAR_FORMULA: C16H9NO2 TOTAL_EXACT_MASS: 247.063328528 NUM PEAKS: 75 -51.0 2.66 -55.0 8.0 -57.0 7.33 -58.0 1.33 -59.0 1.33 -60.0 14.0 -61.0 1.33 -62.0 3.33 -63.0 3.33 -66.0 1.33 -68.0 8.66 -70.0 2.0 -72.0 5.33 -73.0 7.33 -74.0 3.33 -75.0 2.66 -76.0 2.0 -78.0 1.33 -80.0 4.0 -81.0 2.0 -82.0 1.33 -83.0 3.33 -86.0 12.66 -87.0 8.66 -92.0 2.0 -93.0 10.0 -94.0 6.0 -98.0 14.66 -99.0 83.33 -100.0 60.66 -104.0 4.0 -107.0 1.33 -108.0 1.33 -110.0 3.33 -112.0 1.33 -113.0 1.33 -115.0 1.33 -116.0 1.33 -120.0 1.33 -122.0 4.0 -123.0 2.66 -124.0 2.66 -125.0 2.0 -126.0 1.33 -134.0 1.33 -135.0 2.0 -137.0 1.33 -147.0 1.33 -149.0 2.0 -150.0 4.66 -151.0 3.33 -159.0 2.0 -162.0 2.0 -163.0 2.66 -173.0 2.0 -174.0 8.66 -175.0 4.66 -177.0 2.0 -187.0 5.33 -188.0 4.66 -189.0 56.66 -190.0 12.0 -191.0 16.66 -198.0 10.66 -199.0 9.33 -200.0 72.66 -201.0 99.99 -202.0 16.0 -203.0 1.33 -207.0 1.33 -214.0 1.33 -217.0 25.33 -218.0 5.33 -247.0 52.66 -248.0 10.16 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/1.msp --- a/test-data/split/one-per-file/1.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/1.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,68 +22,68 @@ MOLECULAR_FORMULA: C6H4N2O5 TOTAL_EXACT_MASS: 184.01202122799998 NUM PEAKS: 64 -51.0 27.22 -52.0 19.9 -53.0 61.8 -54.0 6.76 -55.0 13.95 -56.0 3.86 -57.0 11.52 -60.0 6.43 -61.0 13.38 -62.0 36.19 -63.0 61.37 -64.0 26.2 -65.0 6.74 -66.0 5.1 -67.0 7.43 -68.0 10.32 -69.0 29.16 -70.0 5.53 -71.0 6.11 -73.0 4.14 -74.0 3.92 -75.0 3.49 -76.0 4.33 -77.0 6.21 -78.0 5.1 -79.0 35.07 -80.0 9.85 -81.0 16.0 -82.0 5.37 -83.0 6.13 -84.0 2.96 -85.0 3.0 -90.0 12.01 -91.0 53.25 -92.0 28.32 -93.0 18.25 -94.0 3.51 -95.0 6.41 -96.0 5.43 -97.0 5.12 -98.0 2.43 -105.0 3.76 -106.0 6.35 -107.0 38.97 -108.0 7.11 -109.0 3.98 -111.0 2.63 -120.0 2.12 -121.0 4.45 -122.0 4.0 -123.0 3.14 -126.0 2.12 -136.0 2.77 -137.0 3.14 -138.0 3.55 -149.0 4.12 -153.0 4.02 -154.0 39.3 -155.0 3.16 -168.0 3.29 -183.0 3.26 -184.0 99.99 -185.0 8.17 -186.0 1.34 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/2.msp --- a/test-data/split/one-per-file/2.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/2.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,40 +22,40 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 36 -51.0 2.25 -53.0 6.4 -60.0 4.13 -61.0 9.78 -62.0 20.36 -63.0 32.41 -64.0 5.58 -71.0 2.16 -72.0 8.31 -73.0 13.57 -74.0 6.23 -75.0 5.23 -81.0 8.28 -82.0 5.27 -83.0 2.81 -91.0 2.06 -97.0 6.25 -98.0 25.55 -99.0 33.74 -100.0 9.84 -101.0 12.32 -107.0 2.31 -109.0 2.08 -126.0 7.67 -127.0 3.67 -128.0 2.81 -133.0 5.09 -134.0 7.44 -135.0 3.61 -136.0 4.75 -161.0 3.6 -162.0 99.99 -163.0 8.7 -164.0 62.28 -165.0 4.54 -166.0 9.78 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/3.msp --- a/test-data/split/one-per-file/3.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/3.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,48 +22,48 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 44 -51.0 5.05 -52.0 2.29 -53.0 22.87 -59.0 3.69 -60.0 16.58 -61.0 33.26 -62.0 62.1 -63.0 99.99 -64.0 11.61 -65.0 2.73 -66.0 4.11 -71.0 2.98 -72.0 12.03 -73.0 32.28 -74.0 12.69 -75.0 11.42 -81.0 6.65 -82.0 4.64 -83.0 3.82 -84.0 3.02 -85.0 2.81 -87.0 2.86 -89.0 2.17 -90.0 2.05 -91.0 6.28 -96.0 3.57 -97.0 15.64 -98.0 39.0 -99.0 33.72 -100.0 13.84 -101.0 10.87 -126.0 9.01 -127.0 3.11 -128.0 3.25 -133.0 6.28 -134.0 4.28 -135.0 4.21 -136.0 2.59 -161.0 11.74 -162.0 89.04 -163.0 12.37 -164.0 52.89 -165.0 4.62 -166.0 8.78 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/4.msp --- a/test-data/split/one-per-file/4.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/4.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,37 +22,37 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 33 -53.0 7.25 -60.0 3.0 -61.0 8.88 -62.0 17.84 -63.0 70.92 -64.0 8.02 -65.0 2.01 -72.0 5.48 -73.0 12.35 -74.0 4.63 -75.0 4.81 -81.0 6.73 -82.0 4.37 -83.0 2.09 -91.0 3.83 -97.0 7.27 -98.0 34.04 -99.0 15.04 -100.0 13.17 -101.0 4.37 -107.0 2.61 -125.0 2.01 -126.0 33.42 -127.0 3.34 -128.0 11.41 -133.0 3.34 -135.0 2.17 -161.0 2.35 -162.0 99.99 -163.0 8.23 -164.0 63.43 -165.0 4.35 -166.0 9.91 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/5.msp --- a/test-data/split/one-per-file/5.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/5.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,46 +22,46 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 42 -51.0 4.43 -53.0 10.39 -60.0 9.21 -61.0 24.93 -62.0 43.19 -63.0 99.99 -64.0 12.57 -65.0 4.81 -66.0 3.39 -71.0 3.67 -72.0 15.34 -73.0 25.07 -74.0 11.84 -75.0 8.79 -81.0 4.78 -82.0 3.25 -83.0 2.63 -84.0 3.87 -85.0 2.49 -87.0 5.09 -89.0 2.21 -91.0 6.02 -96.0 3.11 -97.0 12.05 -98.0 35.88 -99.0 22.09 -100.0 13.5 -101.0 6.26 -107.0 3.33 -109.0 2.73 -125.0 3.11 -126.0 59.16 -127.0 5.61 -128.0 19.32 -133.0 5.33 -135.0 2.84 -161.0 2.52 -162.0 68.96 -163.0 6.51 -164.0 51.64 -165.0 2.9 -166.0 7.58 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/6.msp --- a/test-data/split/one-per-file/6.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/6.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,41 +22,41 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 37 -51.0 3.07 -53.0 12.34 -60.0 6.21 -61.0 19.31 -62.0 35.08 -63.0 99.99 -64.0 10.24 -66.0 2.25 -71.0 3.05 -72.0 10.59 -73.0 19.52 -74.0 8.59 -75.0 6.44 -81.0 6.82 -82.0 4.45 -83.0 2.77 -84.0 2.03 -91.0 2.34 -96.0 3.78 -97.0 31.79 -98.0 38.03 -99.0 21.59 -100.0 13.06 -101.0 4.67 -125.0 4.82 -126.0 20.32 -127.0 3.76 -128.0 7.38 -133.0 4.02 -134.0 2.72 -135.0 2.64 -161.0 19.22 -162.0 94.19 -163.0 15.34 -164.0 55.32 -165.0 5.54 -166.0 9.19 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/7.msp --- a/test-data/split/one-per-file/7.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/7.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,36 +22,36 @@ MOLECULAR_FORMULA: C6H4Cl2O TOTAL_EXACT_MASS: 161.963920108 NUM PEAKS: 32 -51.0 1.24 -53.0 4.19 -60.0 3.61 -61.0 8.59 -62.0 16.38 -63.0 31.53 -64.0 4.94 -72.0 4.88 -73.0 10.01 -74.0 4.53 -75.0 3.92 -81.0 6.85 -82.0 4.37 -83.0 2.46 -97.0 7.3 -98.0 27.86 -99.0 28.43 -100.0 10.31 -101.0 9.88 -126.0 8.1 -127.0 4.51 -128.0 3.3 -133.0 4.08 -134.0 6.58 -135.0 2.96 -136.0 4.15 -161.0 3.31 -162.0 99.99 -163.0 8.57 -164.0 60.06 -165.0 4.43 -166.0 9.68 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/8.msp --- a/test-data/split/one-per-file/8.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/8.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,69 +22,69 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 65 -51.0 2.58 -53.0 14.73 -59.0 2.03 -60.0 12.75 -61.0 30.62 -62.0 36.79 -63.0 19.11 -64.0 2.15 -65.0 5.23 -66.0 13.42 -67.0 7.46 -69.0 2.46 -71.0 6.55 -72.0 13.85 -73.0 16.02 -74.0 7.55 -75.0 4.47 -79.0 2.34 -80.0 8.06 -81.0 5.21 -82.0 3.22 -83.0 7.1 -84.0 6.05 -85.0 6.38 -86.0 2.53 -87.0 3.44 -89.0 1.93 -95.0 3.8 -96.0 33.63 -97.0 67.27 -98.0 25.02 -99.0 31.7 -100.0 5.86 -106.0 2.03 -107.0 8.66 -108.0 3.94 -109.0 6.55 -131.0 12.51 -132.0 48.06 -133.0 32.0 -134.0 33.42 -135.0 18.37 -136.0 6.55 -137.0 2.96 -149.0 6.48 -151.0 3.39 -160.0 10.69 -161.0 4.76 -162.0 10.76 -163.0 3.58 -164.0 3.61 -167.0 4.06 -169.0 3.89 -177.0 4.76 -179.0 2.94 -192.0 6.69 -194.0 4.64 -195.0 6.79 -196.0 99.99 -197.0 11.45 -198.0 92.58 -199.0 7.82 -200.0 29.54 -201.0 2.08 -202.0 3.15 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/split/one-per-file/9.msp --- a/test-data/split/one-per-file/9.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/split/one-per-file/9.msp Mon Jun 30 12:57:48 2025 +0000 @@ -22,70 +22,70 @@ MOLECULAR_FORMULA: C6H3Cl3O TOTAL_EXACT_MASS: 195.924947756 NUM PEAKS: 66 -53.0 14.63 -55.0 2.49 -57.0 2.2 -60.0 12.21 -61.0 32.06 -62.0 42.22 -63.0 36.9 -64.0 4.32 -65.0 8.43 -66.0 23.0 -67.0 12.65 -68.0 2.71 -71.0 6.78 -72.0 13.68 -73.0 17.64 -74.0 8.84 -75.0 5.57 -80.0 9.94 -81.0 8.84 -82.0 4.21 -83.0 8.62 -84.0 6.16 -85.0 5.83 -87.0 3.92 -89.0 2.2 -90.0 2.89 -91.0 2.09 -95.0 4.84 -96.0 34.11 -97.0 70.76 -98.0 39.72 -99.0 38.18 -100.0 10.63 -101.0 2.64 -106.0 2.45 -107.0 9.09 -108.0 3.77 -109.0 7.22 -111.0 2.23 -125.0 3.44 -126.0 8.91 -127.0 2.05 -128.0 3.52 -131.0 18.48 -132.0 57.96 -133.0 22.12 -134.0 40.71 -135.0 10.45 -136.0 7.81 -160.0 31.84 -161.0 5.2 -162.0 50.47 -163.0 5.2 -164.0 22.81 -166.0 5.57 -167.0 4.1 -168.0 2.56 -169.0 3.63 -195.0 3.59 -196.0 99.99 -197.0 9.68 -198.0 91.34 -199.0 7.07 -200.0 28.42 -201.0 2.09 -202.0 3.04 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/subsetting/subsetting_output.msp --- a/test-data/subsetting/subsetting_output.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/subsetting/subsetting_output.msp Mon Jun 30 12:57:48 2025 +0000 @@ -4,63 +4,63 @@ RETENTIONINDEX: -1 SPECTRUMTYPE: Centroid NUM PEAKS: 57 -138.9121 10186226.0 -148.9337 1008656.0 -175.0641 26780143.0 -186.1095 2675456.0 -196.8658 21390430.0 -198.8647 21688594.0 -200.8848 7742528.0 -206.9034 26130980.0 -216.9205 32607700.0 -234.0134 2550129.0 -254.8252 23747536.0 -256.8215 31377637.0 -258.8237 15532799.0 -266.8652 9805546.0 -268.8537 3090354.0 -306.9914 3169316.0 -312.7841 10051801.0 -316.7777 10734168.0 -322.8157 6317648.0 -324.9549 8619910.0 -334.849 4178412.0 -342.8093 3285552.0 -349.9455 2050695.0 -350.9875 6150799.0 -351.941 1965882.0 -366.8281 3253770.0 -370.7418 9765463.0 -372.7383 19374863.0 -382.8218 12815572.0 -384.8177 8311500.0 -392.7685 10913351.0 -413.2664 3965867.0 -426.7772 5431633.0 -428.7834 8554675.0 -434.7287 9943329.0 -436.8161 3705247.0 -440.7322 10603010.0 -442.7401 8271752.0 -450.7016 8762673.0 -460.7076 4528973.0 -462.7862 2123666.0 -484.7242 4273989.0 -486.7743 4886062.0 -488.6825 12267966.0 -492.744 7662344.0 -494.8953 7188793.0 -498.8794 6811405.0 -500.8484 6520691.0 -502.7832 3567833.0 -510.763 4989757.0 -518.7415 4243468.0 -546.6093 7177067.0 -550.6949 6104789.0 -566.5977 5171811.0 -612.6927 2005587.0 -676.6436 1982714.0 -800.4451 2792137.0 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 NAME: C002 IONMODE: Negative @@ -68,69 +68,69 @@ RETENTIONINDEX: 1234.5 SPECTRUMTYPE: Centroid NUM PEAKS: 35 -131.1733 1971789.0 -267.2688 6103973.0 -279.0196 1946255.0 -289.6491 46498377.0 -301.1565 15185412.0 -309.1649 18045974.0 -310.1623 295359836.0 -311.1658 13124727.0 -312.0296 38757284.0 -330.6757 12666597.0 -525.375 1073323842.0 -526.3783 181668883.0 -527.3812 23642795.0 -551.3321 111616808.0 -552.3348 28340614.0 -553.3314 2609936.0 -562.3269 7538206.0 -578.2905 7578406.0 -619.3008 4742103.0 -624.296 11790213.0 -813.5403 25060147.0 -814.5336 5865975.0 -955.1171 2322927.0 -1047.7378 150394804.0 -1048.7399 90978863.0 -1049.7432 29946438.0 -1050.7453 6807767.0 -1069.7158 5074652.0 -1074.1979 3402288.0 -1075.1968 33352763.0 -1076.2004 10417953.0 -1101.6535 2023916.0 -1206.3127 3738816.0 -1216.8041 4439324.0 -1217.807 3565334.0 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 NAME: C004 IONMODE: Negative RETENTIONTIME: 473.48 SPECTRUMTYPE: Centroid NUM PEAKS: 24 -124.1405 6517662.0 -170.2437 1237313.0 -275.6336 28001849.0 -296.147 190395687.0 -482.3247 145772322.0 -483.3283 36245876.0 -496.34 12577588056.0 -497.3442 3337125302.0 -498.3462 532285213.0 -499.3493 68176083.0 -770.964 49250157.0 -771.9675 22666873.0 -783.9721 9839299.0 -784.9749 3622908.0 -949.6233 8009033.0 -950.6274 3674694.0 -991.6726 1420557258.0 -992.6749 763118028.0 -993.6787 239161906.0 -994.6801 53549573.0 -1017.6897 168186952.0 -1018.6656 120599518.0 -1019.6555 57647644.0 -1020.6591 12469103.0 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 diff -r fbdb2ae524df -r 10908b5bb7c8 test-data/subsetting/subsetting_output2.msp --- a/test-data/subsetting/subsetting_output2.msp Thu Nov 14 15:13:34 2024 +0000 +++ b/test-data/subsetting/subsetting_output2.msp Mon Jun 30 12:57:48 2025 +0000 @@ -3,56 +3,56 @@ RETENTIONTIME: 483.67 SPECTRUMTYPE: Centroid NUM PEAKS: 26 -265.2529 11366224.0 -266.2564 1420444.0 -279.6362 29849749.0 -280.6546 8848921.0 -288.6414 202172046.0 -378.2093 15309961.0 -379.1966 2902366.0 -522.3565 4089569222.0 -523.354 1201714423.0 -549.3267 63300808.0 -576.2749 7386007.0 -577.3074 2354251.0 -617.2778 2323470.0 -625.4543 4040374.0 -796.9808 13576738.0 -797.9841 6368973.0 -809.9883 12596682.0 -810.9916 6601055.0 -1043.7028 144351468.0 -1044.7068 83271854.0 -1045.706 27998321.0 -1046.7131 6505178.0 -1058.1594 20718345.0 -1059.1626 6608764.0 -1071.1639 15461047.0 -1072.1671 5096642.0 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 NAME: C005 IONMODE: Negative RETENTIONTIME: 41.72 SPECTRUMTYPE: Centroid NUM PEAKS: 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