Mercurial > repos > recetox > matchms
diff test-data/similarity/recetox_gc-ei_ms_20201028.msp @ 4:ba5e9bd05d5b draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5661cf2406e0616d7b2f4bee1b57ec43716088de
author | recetox |
---|---|
date | Tue, 18 Oct 2022 11:00:55 +0000 |
parents | 30e680e555d4 |
children |
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--- a/test-data/similarity/recetox_gc-ei_ms_20201028.msp Wed Sep 21 15:28:55 2022 +0000 +++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp Tue Oct 18 11:00:55 2022 +0000 @@ -1,57 +1,3 @@ -NAME: Perylene_2H12 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2876 -PRECURSORMZ: 264.16858 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N -INCHI: -SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -116.05576 29277 -118.06992 49651 -128.0558 37001 -130.06996 78584 -130.57159 17533 -132.08408 65686 -132.5858 12593 -207.0322 39569 -222.08282 13141 -223.06346 20762 -225.04277 18058 -227.02202 26370 -232.11204 30354 -236.1405 22796 -252.09322 8564 -256.11212 41765 -257.11557 8688 -258.12622 21742 -259.13446 11564 -260.14041 248997 -261.14358 51721 -262.15466 33597 -263.16254 63732 -264.16858 829577 -265.01968 18286 -265.17191 176460 -266.17523 18876 -283.03036 10261 -287.00632 11352 -295.10288 26727 -299.06152 33379 -359.0282 67046 -400.98447 17406 - NAME: Perylene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -92,44 +38,6 @@ 253.09656 402252 254.09985 39987 -NAME: Phenanthrene_2H10 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1827.1 -PRECURSORMZ: 188.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N -INCHI: -SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -76.02767 185421 -78.0418 256858 -80.05586 881271 -90.04181 200162 -92.06206 537968 -94.06999 628791 -156.08402 836513 -158.09808 477819 -160.11218 2421148 -161.11554 310248 -176.10866 308983 -184.11224 2784543 -185.11562 445833 -186.12637 1283282 -188.14029 15115275 -189.1436 2312386 -190.14688 151400 - NAME: Phenanthrene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -212,46 +120,6 @@ 179.08081 1778803 180.08418 132922 -NAME: Acenaphthylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1501 -PRECURSORMZ: 152.06192 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8 -INCHIKEY: HXGDTGSAIMULJN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C1=CC=CC3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -74.01511 482670 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02295 550365 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03077 725415 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03858 588033 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -86.01511 256400 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02298 375648 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -91.05425 2992018 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06201 1652944 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06988 906934 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -98.01514 483853 -99.02294 312809 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -126.04639 589350 -149.03862 414697 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04639 3781501 -151.05417 3142749 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06192 21881232 "Theoretical m/z 152.062058, Mass diff 0 (0.91 ppm), SMILES C=1C=C2C=CC=C3C=CC(C1)=C23, Annotation [C12H8]+, Rule of HR False" -153.06525 2807302 -169.0647 1124323 -179.06026 753608 - NAME: Acenaphthene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -412,70 +280,6 @@ 231.11214 3536976 232.11542 320231 -NAME: Retene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2236.2 -PRECURSORMZ: 234.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H18 -INCHIKEY: NXLOLUFNDSBYTP-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1=CC2=C(C=C1)C1=C(C=C2)C(C)=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -76.03078 50868 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -88.03078 70382 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.0386 88033 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 47890 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.52686 48069 -94.53472 185982 -101.03864 312792 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54031 57167 -102.04642 124380 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -106.53469 49550 -107.54251 62893 -108.03382 55874 -150.04642 46085 -152.06197 86605 -163.05409 91938 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06198 53769 -165.06982 159435 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -176.06198 128470 "Theoretical m/z 176.062048, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-2H]+, Rule of HR False" -177.06981 45635 "Theoretical m/z 177.069873, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10-H]+, Rule of HR True" -178.07764 230278 "Theoretical m/z 178.077698, Mass diff 0 (0.33 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10]+, Rule of HR False" -179.08545 79354 "Theoretical m/z 179.085524, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C2C(C=CC3=C(*)C=CC=C32)=C1, Annotation [C14H10+H]+, Rule of HR True" -187.05412 120708 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06204 91728 -189.06981 885109 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07764 398580 -191.08542 575438 "Theoretical m/z 191.085529, Mass diff 0 (0.57 ppm), SMILES *C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C15H12-H]+, Rule of HR True" -192.08876 165350 -200.06201 88262 -201.06982 93849 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07764 1208429 -203.08548 1460292 "Theoretical m/z 203.085519, Mass diff 0 (0.19 ppm), SMILES *C(*)C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1, Annotation [C16H14-3H]+, Rule of HR True" -204.09332 2204384 -205.09653 422698 -213.06987 103841 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -215.08559 233458 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.09346 72731 -217.10126 319326 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" -218.1091 123726 -219.11678 4416866 "Theoretical m/z 219.116825, Mass diff 0 (0.2 ppm), SMILES *C(C=1C=CC=2C(=CC=C3C2C=CC=C3C)C1)C, Annotation [C17H16-H]+, Rule of HR True" -220.12013 809848 -221.12337 74338 -234.14029 2126373 "Theoretical m/z 234.140305, Mass diff 0 (0.07 ppm), SMILES C1=CC2=C3C=CC(=CC3=CC=C2C(=C1)C)C(C)C, Annotation [C18H18]+, Rule of HR False" -235.14362 414935 - NAME: Benzo[b]naphtho[2,1-d]thiophene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -562,133 +366,6 @@ 217.09671 444170 218.09999 37976 -NAME: Benzo[ghi]fluoranthene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2407.2 -PRECURSORMZ: 226.07765 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10 -INCHIKEY: YEIHPPOCKIHUQJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC=C3C=CC4=CC=CC5=C4C3=C2C5=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -99.02298 74026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03078 76805 -111.02295 69221 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -112.03079 455744 -112.53246 95630 -113.0386 418250 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54031 80939 -120.02825 78267 -198.0463 104790 -200.06209 61742 -222.04649 263025 -223.05458 234728 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06213 1414000 -225.06988 649979 -226.07765 5398062 "Theoretical m/z 226.077698, Mass diff 0 (0.21 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC=C5C(C1)=C2C3=C45, Annotation [C18H10]+, Rule of HR False" -227.08095 1080509 -228.08421 96418 -243.08046 146566 - -NAME: Triphenylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2463.8 -PRECURSORMZ: 228.09323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12 -INCHIKEY: SLGBZMMZGDRARJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C1=CC=CC=C1C1=CC=CC=C21 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -87.023 21883 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 43908 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -99.02294 15810 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03076 39425 -112.03074 54678 -112.53249 16725 -113.03855 85780 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.54812 18547 -150.04651 16066 -187.05397 17106 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -199.054 17572 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06192 62309 -201.06988 27046 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07762 30228 -224.06203 99131 -225.06992 37748 "Theoretical m/z 225.070425, Mass diff 0 (0 ppm), Formula C18H9" -226.07767 470951 -227.0809 136683 -228.09323 1468276 "Theoretical m/z 228.093354, Mass diff 0 (0.54 ppm), SMILES C=1C=CC=2C(C1)=C3C=CC=CC3=C4C=CC=CC24, Annotation [C18H12]+, Rule of HR False" -229.0966 330870 -230.09992 31249 - -NAME: Benzanthracene/Benzophenanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2470 -PRECURSORMZ: 228.09334 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12 -INCHIKEY: WDECIBYCCFPHNR-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -87.023 29895 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 29575 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -100.03081 62182 -101.03866 62926 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -112.03082 136963 -112.53252 31293 -113.03862 258577 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54034 76555 -114.04646 77393 -126.53779 29136 -187.05421 34215 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -198.04637 30913 -200.06204 111911 -201.06996 44166 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07771 85990 -222.04651 26859 -223.0547 30182 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06221 233297 -225.04309 131688 -226.0778 1030767 -227.08568 527629 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" -228.09334 2527935 "Theoretical m/z 228.093354, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=4C=CC=CC4C=CC23, Annotation [C18H12]+, Rule of HR False" -229.09665 496974 -230.09999 43345 -243.08054 27970 - NAME: Benzofluoranthene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -765,95 +442,6 @@ 253.09663 333537 254.09987 34334 -NAME: Benzo[e]pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2844 -PRECURSORMZ: 252.09329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: TXVHTIQJNYSSKO-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C=CC=C4C=CC5=CC=CC(=C2C=C1)C5=C34 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 23 -112.03076 105103 -113.03858 219030 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54031 43944 -124.03078 161778 -124.53243 44731 -125.0386 299139 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54024 88489 -126.04641 165612 -126.54808 52843 -222.04643 56887 -223.05454 37614 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" -224.06213 120740 -225.04291 54186 -225.07074 43806 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.07771 94525 -246.04645 39094 -248.06213 239626 -249.07086 106182 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07774 1176289 -251.08101 278055 -252.09329 3415897 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=C5C=CC=C2C5=C43, Annotation [C20H12]+, Rule of HR False" -253.09662 736694 -254.09998 75914 - -NAME: Benzo(a)pyrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2858 -PRECURSORMZ: 252.09325 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: FMMWHPNWAFZXNH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=CC(=C2C=C1)C3=C45 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -112.03072 41789 -113.03854 102449 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.54023 17847 -124.03072 50756 -124.5324 15287 -125.03855 73592 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54018 19254 -126.04639 83828 -126.54799 22756 -222.04634 20379 -223.02725 14338 -224.06204 53296 -225.04283 38026 -225.07071 18857 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" -226.04164 41069 -227.02206 20138 -246.04645 13372 -248.06201 78718 -249.06969 29683 -250.07767 353758 -251.07976 82006 -252.09325 1333784 "Theoretical m/z 252.093354, Mass diff 0 (0.41 ppm), SMILES C=1C=CC2=C(C1)C=C3C=CC4=CC=CC=5C=CC2=C3C45, Annotation [C20H12]+, Rule of HR False" -253.09656 273223 -254.09993 27594 - NAME: Indeno[1,2,3-cd]pyrene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -897,135 +485,6 @@ 277.09662 241507 300.06079 11698 -NAME: Benzo(g,h,i)perylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3243.5 -PRECURSORMZ: 276.09338 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H12 -INCHIKEY: GYFAGKUZYNFMBN-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(=C1)C1=C4C(C=CC5=C4C3=C(C=C2)C=C5)=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -124.03084 57676 -125.03864 75005 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -135.02298 31763 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -136.03082 148977 -136.53224 42591 -137.03864 290356 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -137.54022 73415 -138.04645 288373 -138.5481 68616 -246.0464 27591 -248.0621 40108 -270.04657 37125 -272.06229 168489 -273.07129 65870 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" -274.07788 671532 -275.08588 230288 -276.09338 2681866 "Theoretical m/z 276.093354, Mass diff 0 (0.09 ppm), SMILES C=1C=C2C=CC3=CC=C4C=CC5=CC=CC=6C(C1)=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" -277.09671 627125 -278.10919 90114 -299.06168 30645 - -NAME: Anthanthrene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3283.5 -PRECURSORMZ: 276.09341 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H12 -INCHIKEY: YFIJJNAKSZUOLT-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=CC3=CC=C4C=CC=C5C=C6C=CC(=C1)C2=C6C3=C45 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -75.02609 7848 -76.03082 5636 -78.04644 4705 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -81.06992 4757 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05429 8761 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06209 5304 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -94.04138 4844 -107.04915 5991 -109.10132 5291 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -113.0386 4377 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03089 12111 -125.03851 6595 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -128.06204 4649 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -133.01353 8187 -134.99268 8240 -136.03084 22008 -137.00851 57020 -137.54024 17475 -138.04643 26812 -149.04485 22197 -152.02367 8499 -164.94891 4889 -169.03465 6062 -180.98021 5262 -182.9593 5875 -192.0004 9008 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" -193.04991 13837 -195.99535 4850 -198.95444 11144 -198.99089 6135 -205.01685 4360 -208.03192 6489 -213.16377 4412 -221.08435 9000 -222.08383 4367 -223.02727 7661 -225.04291 60247 -227.02212 98115 -227.03964 39180 -230.98065 6118 -240.94675 7323 -246.04691 4686 -248.06224 10349 -254.96277 6951 -266.99921 23300 -267.99826 4466 -270.04721 4916 -272.06244 7952 -273.07007 11079 "Theoretical m/z 273.070425, Mass diff 0 (0 ppm), Formula C22H9" -274.07779 41885 -275.08585 28068 -276.09341 430870 "Theoretical m/z 276.093354, Mass diff 0 (0.2 ppm), SMILES C=1C=C2C=CC3=CC=4C=CC=C5C=CC6=CC(C1)=C2C3=C6C54, Annotation [C22H12]+, Rule of HR False" -277.09665 105495 -278.10895 19622 -282.05005 5444 -284.02939 6470 -285.07898 4518 -295.1033 4876 -299.06165 33777 -324.98645 13722 -345.04611 4428 -359.02838 17527 -360.02811 5838 -402.05512 4892 -415.03705 6324 -415.10632 5095 -429.08853 4883 - NAME: Dibenzanthracene SCANNUMBER: -1 RETENTIONTIME: -1 @@ -1069,75 +528,6 @@ 279.11237 717099 280.11584 67309 -NAME: Coronene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3652.6 -PRECURSORMZ: 300.09329 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H12 -INCHIKEY: VPUGDVKSAQVFFS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C4=C1C=CC1=C4C4=C(C=C1)C=CC1=C4C3=C(C=C2)C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -73.04683 19280 -76.03081 7509 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -89.03863 8585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -93.06995 10072 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -117.06995 6686 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -135.06249 13427 -148.03076 46436 -149.04483 106848 -149.54024 25138 -150.04416 22522 -150.54814 16485 -151.02406 8591 -153.0033 11328 -163.05736 9815 "Theoretical m/z 163.054775, Mass diff -0.003 (0 ppm), Formula C13H7" -164.94899 12741 -164.98532 6751 -178.96458 8493 -189.02164 7513 -194.99593 9849 -196.97514 24424 -198.95432 13089 -208.03178 7724 -209.0116 17798 -210.99088 14151 -211.06046 11994 -228.02112 10567 -230.00078 15014 -265.01987 30260 -266.0188 19136 -267.99832 8145 -270.97546 10257 -284.02945 24072 -285.0097 15805 -294.04626 18167 -296.0621 47886 -297.07056 8987 -298.0777 119660 -300.09329 666404 "Theoretical m/z 300.093354, Mass diff 0 (0.21 ppm), SMILES C1=CC2=CC=C3C=CC4=CC=C5C=CC6=CC=C1C=7C2=C3C4=C5C67, Annotation [C24H12]+, Rule of HR False" -301.0581 175570 -302.05737 27042 -310.97104 7476 -324.98639 18845 -328.03519 7000 -345.0459 6943 -355.06979 23103 -387.07178 8677 -564.14606 7303 - - NAME: Dicofol SCANNUMBER: -1 RETENTIONTIME: -1 @@ -1274,251 +664,6 @@ 227.02197 62326 299.06146 94478 -NAME: 2-tert-Butyl-4-methoxyphenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1497.8 -PRECURSORMZ: 180.11436 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16O2 -INCHIKEY: MRBKEAMVRSLQPH-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(O)C(=C1)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -77.03859 148040 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04644 81250 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05425 191027 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06992 60999 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.06483 56103 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -85.1012 78052 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03861 25230 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05427 261518 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06208 45801 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06994 52345 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 59264 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08556 94663 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05424 74495 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0621 36061 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 159997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 109957 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.0569 29716 "Theoretical m/z 108.056969, Mass diff 0 (0.64 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O]+, Rule of HR False" -109.06484 229106 "Theoretical m/z 109.064794, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(OC)C=C1*, Annotation [C7H8O+H]+, Rule of HR True" -110.03627 83531 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES *OC1=CC=C(O)C(*)=C1, Annotation [C6H6O2]+, Rule of HR False" -110.10904 29407 -111.11685 44510 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05424 114320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 25313 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -121.06479 54930 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07259 70647 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -123.04398 40776 "Theoretical m/z 123.044056, Mass diff 0 (0.61 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2-H]+, Rule of HR True" -123.11684 44255 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -124.0519 124316 "Theoretical m/z 124.051881, Mass diff 0 (0.16 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2]+, Rule of HR False" -125.05968 65723 "Theoretical m/z 125.059706, Mass diff 0 (0.21 ppm), SMILES *C1=CC(OC)=CC=C1O, Annotation [C7H8O2+H]+, Rule of HR True" -131.04916 55631 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(OC)C=C1C(*)(*)C, Annotation [C9H12O-5H]+, Rule of HR True" -131.08557 78310 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(*)C(=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.05707 23954 "Theoretical m/z 132.056973, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06482 46405 "Theoretical m/z 133.064798, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -135.04405 66827 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.11682 64142 "Theoretical m/z 135.116821, Mass diff 0 (-0.01 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.08829 24182 "Theoretical m/z 136.088273, Mass diff 0 (0.13 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O]+, Rule of HR False" -137.05969 2336158 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -137.09605 42377 "Theoretical m/z 137.096098, Mass diff 0 (0.35 ppm), SMILES *C1=CC=C(O)C(=C1)C(*)(C)C, Annotation [C9H12O+H]+, Rule of HR True" -138.06303 206506 -145.10114 79338 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -149.05959 65174 "Theoretical m/z 149.059701, Mass diff 0 (0.75 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-3H]+, Rule of HR True" -150.06747 69978 "Theoretical m/z 150.067526, Mass diff 0 (0.38 ppm), SMILES *C(*)(C1=CC(OC)=CC=C1O)C, Annotation [C9H12O2-2H]+, Rule of HR False" -159.11673 29901 -165.09094 1455061 "Theoretical m/z 165.091007, Mass diff 0 (0.41 ppm), SMILES *C(C1=CC(OC)=CC=C1O)(C)C, Annotation [C10H14O2-H]+, Rule of HR True" -166.0943 149393 -173.13234 32473 -180.11436 901463 "Theoretical m/z 180.114487, Mass diff 0 (0.71 ppm), SMILES OC1=CC=C(OC)C=C1C(C)(C)C, Annotation [C11H16O2]+, Rule of HR False" -181.11768 96620 -225.04283 28440 - -NAME: Butylated hydroxytoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1516.1 -PRECURSORMZ: 220.18211 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H24O -INCHIKEY: NLZUEZXRPGMBCV-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(O)C(=C1)C(C)(C)C)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -77.03859 134136 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05426 103607 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05428 396111 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" -103.05424 62436 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 363669 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08556 51196 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05426 348690 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06208 93517 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06988 225217 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08556 202423 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06481 417214 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -128.06206 270274 "Theoretical m/z 128.062044, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06987 256685 "Theoretical m/z 129.069869, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07773 115685 -131.08557 165398 "Theoretical m/z 131.085519, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -133.0648 259464 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -135.08044 219286 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -137.09607 102006 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" -141.06985 160286 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07773 90025 -143.0855 90030 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09331 50491 "Theoretical m/z 144.09335, Mass diff 0 (0.28 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-4H]+, Rule of HR False" -145.10115 488194 "Theoretical m/z 145.101175, Mass diff 0 (0.17 ppm), SMILES *C=1C=C(C=C(C1*)C(C)(C)C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.10443 74618 -147.0804 127152 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -149.04483 224567 -149.09605 299547 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -153.06985 51751 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06029 63349 -157.1011 88745 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -159.11678 136371 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" -161.09602 326534 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -163.11169 90720 "Theoretical m/z 163.111744, Mass diff 0 (0.33 ppm), SMILES *C=1C=C(C=C(C1O)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" -165.06982 50287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.08545 69472 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -177.1273 1719075 "Theoretical m/z 177.12794, Mass diff 0 (0 ppm), Formula C12H17O" -178.13065 221533 -189.12729 232148 "Theoretical m/z 189.127389, Mass diff 0 (0.52 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(*)(C)C, Annotation [C13H20O-3H]+, Rule of HR True" -205.15862 4918040 "Theoretical m/z 205.158695, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C, Annotation [C14H22O-H]+, Rule of HR True" -206.16196 746214 -220.18211 1306466 "Theoretical m/z 220.18216, Mass diff 0 (0.23 ppm), SMILES OC=1C(=CC(=CC1C(C)(C)C)C)C(C)(C)C, Annotation [C15H24O]+, Rule of HR False" -221.18544 205624 - -NAME: Bumetrizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2541.5 -PRECURSORMZ: 315.1131 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H18ClN3O -INCHIKEY: OCWYEMOEOGEQAN-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(O)C(=C1)N1N=C2C=CC(Cl)=CC2=N1)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 91 -70.07765 2758 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -73.04681 2496 -76.01814 5431 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" -77.03857 12175 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" -78.04641 9137 "Theoretical m/z 78.046401, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-2H]+, Rule of HR False" -79.05421 9113 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" -80.06201 4129 "Theoretical m/z 80.062051, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8]+, Rule of HR False" -81.06988 5108 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92357 1197 -83.08552 2993 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10117 1070 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.044 2339 -90.03381 3983 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" -91.05424 21818 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8-H]+, Rule of HR True" -92.06204 8184 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8]+, Rule of HR False" -93.06988 5852 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES *C=1C=C(C=C(*)C1*)C, Annotation [C7H8+H]+, Rule of HR True" -97.1012 2266 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.99957 5500 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -104.06205 3841 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06988 3275 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -114.01049 850 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" -115.05419 20472 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04944 2148 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0698 9297 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.0855 77410 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08881 3310 -121.06477 7318 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.11674 2310 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -124.12006 1158 -125.13232 3489 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -126.01049 11273 "Theoretical m/z 126.010502, Mass diff 0 (0.09 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" -129.06976 5386 "Theoretical m/z 129.069869, Mass diff 0 (0.85 ppm), SMILES *C=1C=C(*)C(*)=C(C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.04918 10642 -132.08066 781 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -135.11678 2136 "Theoretical m/z 135.116821, Mass diff 0 (-0.31 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -137.13232 1063 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -139.05412 1332 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.14819 981 "Theoretical m/z 139.148676, Mass diff 0 (0 ppm), Formula C10H19" -143.08536 3112 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.06483 7698 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07251 4089 "Theoretical m/z 146.072613, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" -147.08032 11953 "Theoretical m/z 147.080438, Mass diff 0 (0.8 ppm), SMILES *C=1C=C(*)C(O)=C(C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -150.04437 1866 "Theoretical m/z 150.043415, Mass diff -0.002 (0 ppm), Formula C4H9ClN3O" -153.00317 1216 -154.01648 5686 "Theoretical m/z 154.016645, Mass diff 0 (1.07 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" -154.06477 1891 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.08525 885 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -157.10074 1272 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -160.07561 4335 "Theoretical m/z 160.075683, Mass diff 0 (0.45 ppm), SMILES *C=1C=C(C(O)=C(C1)C(C)(C)C)N(*)*, Annotation [C10H15NO-5H]+, Rule of HR True" -163.14798 1416 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" -164.06174 1161 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" -165.16365 914 -166.07764 2284 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.05536 5703 -169.03461 2231 -171.95161 1450 -175.09918 4848 "Theoretical m/z 175.099163, Mass diff 0 (0.1 ppm), SMILES *N(*)C1=CC(=CC(=C1O)C(C)(C)C)C, Annotation [C11H17NO-4H]+, Rule of HR False" -181.06461 2843 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -184.08809 5495 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" -192.98012 1036 -194.09618 903 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -196.97493 1301 -205.19484 1403 -207.0321 3998 "Theoretical m/z 207.032516, Mass diff 0 (0 ppm), Formula C10H8ClN2O" -209.01146 3403 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -210.99089 3166 "Theoretical m/z 210.995067, Mass diff 0.004 (0 ppm), Formula C13H4ClO" -214.04167 2518 "Theoretical m/z 214.042352, Mass diff 0 (0 ppm), Formula C13H9ClN" -219.21068 1091 -223.06366 1876 "Theoretical m/z 223.063816, Mass diff 0 (0 ppm), Formula C11H12ClN2O" -229.00099 1068 -230.03664 3270 "Theoretical m/z 230.037267, Mass diff 0 (0 ppm), Formula C13H9ClNO" -258.12753 1685 -259.06796 853 "Theoretical m/z 259.063816, Mass diff -0.005 (0 ppm), Formula C14H12ClN2O" -266.99875 1221 -272.05844 26223 "Theoretical m/z 272.059065, Mass diff 0 (0 ppm), Formula C14H11ClN3O" -273.06094 8035 -274.05554 29276 -295.21634 4699 -299.06143 3988 -301.09305 23735 -303.09021 8836 -315.1131 22960 "Theoretical m/z 315.113282, Mass diff 0 (0.58 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C, Annotation [C17H18ClN3O]+, Rule of HR False" -316.11664 21027 -325.98615 858 -341.01709 1332 -355.06982 3136 -356.06986 1160 -361.02457 983 -415.03641 2420 -475.1413 1914 -489.12488 1010 - NAME: 4-Methylbenzophenone SCANNUMBER: -1 RETENTIONTIME: -1 @@ -8582,3758 +7727,6 @@ 430.76816 99014 431.76166 130159 -NAME: Octachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3097.6 -PRECURSORMZ: 459.731994628906 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12Cl8O2 -INCHIKEY: FOIBFBMSLDGNHL-UHFFFAOYSA-N -INCHI: -SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:116 -86.96284 152850 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -94.96788 239590 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -96.99346 87799 -110.96273 114622 "Theoretical m/z 110.963767, Mass diff 0 (0 ppm), Formula C5ClO" -117.93659 359364 -119.93364 223023 -129.93657 302727 -130.93495 82831 -131.93361 200652 -141.93649 689576 -142.93977 59425 -143.93352 445251 -145.93051 72386 -148.41933 79480 -152.9052 225100 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" -154.90224 187580 -156.89922 73039 "Theoretical m/z 156.901473, Mass diff 0.002 (0 ppm), Formula C3Cl3O" -164.9052 460092 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -165.90375 401875 -166.90222 513947 -167.90077 135082 -168.89911 103602 -176.90511 173874 -178.90212 197917 -180.8998 198509 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" -182.89697 147795 -187.87392 90256 -189.87096 122665 -189.93616 75301 -191.86795 53964 -191.9332 50139 -192.89995 61539 -192.97934 65334 -193.89824 134402 -194.89677 103783 -195.90477 65367 -196.3868 99036 -197.38533 212194 -198.38394 233394 -199.38245 117042 -208.03032 55635 -208.89481 56523 "Theoretical m/z 208.895837, Mass diff 0.001 (4.92 ppm), SMILES OC=1C=C(C(=C(C=1(O))Cl)Cl)Cl, Annotation [C6H3Cl3O2-3H]+, Rule of HR True" -210.89169 57425 -211.87384 102347 -213.87062 131912 -215.8683 83034 -224.905 51557 "Theoretical m/z 224.906558, Mass diff 0.001 (0 ppm), Formula C10Cl3" -226.90202 53531 -227.86868 263710 -228.8672 556384 -229.36853 71028 -229.86568 638022 -230.36752 75829 -230.86415 377642 -231.8627 168748 -259.87372 361524 -261.87076 438588 -263.86768 216522 -265.01871 58634 -281.0498 77710 -294.84228 134541 "Theoretical m/z 294.844263, Mass diff 0.001 (0 ppm), Formula C10Cl5" -296.83914 211413 -297.84692 53729 -298.8363 148479 "Theoretical m/z 298.839178, Mass diff 0.002 (0 ppm), Formula C9Cl5O" -322.83701 119334 "Theoretical m/z 322.839178, Mass diff 0.002 (0 ppm), Formula C11Cl5O" -324.83404 196829 -326.83106 131620 "Theoretical m/z 326.834093, Mass diff 0.002 (0 ppm), Formula C10Cl5O2" -329.81091 671851 -330.81381 68728 -331.80792 1248931 -332.81073 115450 -333.8049 1050052 -334.80844 87098 -335.802 452480 -337.79959 106110 -357.80579 73753 -359.80298 134925 -360.81082 92846 -361.79962 110291 -362.80664 83059 -363.79724 53112 -364.77988 147476 "Theoretical m/z 364.781969, Mass diff 0.002 (0 ppm), Formula C10Cl7" -366.77658 280943 -368.77356 257435 "Theoretical m/z 368.776883, Mass diff 0.003 (0 ppm), Formula C9Cl7O" -370.77032 146837 -385.80014 72145 -387.79779 153094 -389.79483 149598 -392.77457 692002 "Theoretical m/z 392.776883, Mass diff 0.002 (0 ppm), Formula C11Cl7O" -393.77716 73144 -394.77142 1546153 -395.77481 174372 -396.76843 1475247 "Theoretical m/z 396.771798, Mass diff 0.003 (0 ppm), Formula C10Cl7O2" -397.77173 166188 -398.76544 781156 -399.76901 82546 -400.76248 258550 "Theoretical m/z 400.758646, Mass diff -0.004 (0 ppm), Formula C10HCl8" -420.76907 98670 -421.77664 117510 -422.76605 197679 -423.77414 235030 -424.7634 232093 "Theoretical m/z 424.758646, Mass diff -0.005 (0 ppm), Formula C12HCl8" -425.77106 233312 -426.76028 125489 -427.76749 116257 -455.73807 1721167 "Theoretical m/z 455.740113, Mass diff 0.002 (4.48 ppm), SMILES O1C3=C(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O2]+, Rule of HR False" -456.74152 231836 -457.73502 4361606 -458.73843 579205 -459.73202 4943510 -460.73538 588881 -461.72903 3108544 -462.73251 405061 -463.72565 1255405 -464.729 163001 -465.72256 319108 - -NAME: Octachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3099.4 -PRECURSORMZ: 443.737091064453 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12Cl8O -INCHIKEY: RHIROFAGUQOFLU-UHFFFAOYSA-N -INCHI: -SMILES: C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:90 -85.10082 65919 -100.96789 385179 -101.96637 241966 -118.45213 150077 -119.45072 165515 -131.99884 182914 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" -133.01292 51907 -135.93651 147384 -136.93504 185476 -137.93346 70169 -140.90544 78813 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -151.02341 55816 -153.42073 326511 -154.41927 495821 -155.41785 288504 -156.41632 82981 -166.96735 97083 "Theoretical m/z 166.968853, Mass diff 0.001 (0 ppm), Formula C11Cl" -167.90064 77361 -170.90501 152508 -171.90367 270425 -172.90216 233404 -173.90071 63412 -177.93626 51695 -185.90111 122353 -186.89976 102673 -188.38936 265664 -189.38796 552745 -189.88969 107189 -190.38648 546077 -190.88805 78749 -191.38504 236885 -191.9331 61601 -192.38359 91851 -201.93619 266223 -203.93329 188003 -207.03134 132069 -219.87137 213298 -220.86978 496748 -221.86832 548650 -222.37001 52022 -222.86685 369080 -223.865 134276 -236.90478 382427 "Theoretical m/z 236.906558, Mass diff 0.001 (0 ppm), Formula C11Cl3" -238.90184 360719 -240.89877 126353 "Theoretical m/z 240.901473, Mass diff 0.002 (0 ppm), Formula C10Cl3O" -271.87357 125173 -273.871 179867 -275.86774 72611 -281.0498 139527 -306.84222 909590 "Theoretical m/z 306.844263, Mass diff 0.001 (0 ppm), Formula C11Cl5" -307.84509 105971 -308.83923 1426782 -309.84238 169295 -310.83624 877328 "Theoretical m/z 310.839178, Mass diff 0.002 (0 ppm), Formula C10Cl5O" -311.83911 99026 -312.83341 301211 -341.81064 151210 -343.80789 273269 -344.81595 73481 -345.80493 216275 -347.80231 95024 -369.8056 106437 -371.80246 279845 -373.79965 258807 -375.79721 90909 -376.77945 601071 "Theoretical m/z 376.781969, Mass diff 0.002 (0 ppm), Formula C11Cl7" -378.77661 1272297 -379.77988 166892 -380.77359 1249623 "Theoretical m/z 380.776883, Mass diff 0.003 (0 ppm), Formula C10Cl7O" -381.77725 149889 -382.7706 651579 -383.77374 81047 -384.76761 200420 -405.78195 120345 -406.77154 91663 -407.7793 237284 -408.76874 111082 -409.7764 246429 -411.77368 129598 -439.74307 1740748 "Theoretical m/z 439.745179, Mass diff 0.002 (4.8 ppm), SMILES O1C3=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12Cl8O]+, Rule of HR False" -440.74649 215500 -441.74011 4398077 -442.74338 545661 -443.73706 4933406 -444.74054 622274 -445.7341 2981323 -446.7374 379784 -447.73117 1164640 -448.73438 155980 -449.7283 283923 - -NAME: 1,2,3,7,8-Pentachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2496.1 -PRECURSORMZ: 339.857299804688 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl5O -INCHIKEY: SBMIVUVRFPGOEB-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C(=C23)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:55 -83.98745 105554 -84.49139 117295 -85.0069 81587 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01471 65881 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -96.98362 69583 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01469 75014 -101.97572 66595 -119.96384 198542 -120.96245 223881 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" -133.00674 69513 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -134.01446 195220 -135.02229 158869 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -137.44826 339121 -138.44679 441237 -139.44528 190882 -168.9299 287516 -168.98305 95445 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.92839 467548 -169.99075 84986 -170.92697 298056 -171.92552 112322 -204.95964 973043 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96294 122257 -206.95666 618272 -207.95993 69300 -208.95361 103884 -238.92046 125541 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.9285 217593 -240.9175 138614 -241.92558 217083 -243.92258 71414 -267.92322 236427 -269.92023 237717 -271.91733 70815 -274.89712 997129 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90021 118403 -276.89404 1267283 -277.89719 153331 -278.89105 610285 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89465 66627 -280.88828 138957 -302.89175 154947 -303.89969 67435 -304.8887 208637 -305.89682 89648 -306.88614 106276 -337.86044 3897879 "Theoretical m/z 337.862092, Mass diff 0.002 (4.89 ppm), SMILES O2C1=CC(=C(C=C1C=3C2=CC(=C(C=3Cl)Cl)Cl)Cl)Cl, Annotation [C12H3Cl5O]+, Rule of HR False" -338.86359 499002 -339.85733 6338449 -340.86066 773682 -341.85431 3993722 -342.85776 526340 -343.85132 1244759 -344.8548 167498 -345.84818 196391 - -NAME: 1,2,3,4,7,8-Hexachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2705.7 -PRECURSORMZ: 373.818206787109 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H2Cl6O -INCHIKEY: LVYBAQIVPKCOEE-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C2C(=C(C(=C3Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:65 -83.98744 412015 -84.49141 124623 -85.0069 152672 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -101.47177 204495 -102.4703 156132 -119.45998 240836 -119.95453 179991 -120.45853 249832 -131.97551 202530 -133.00667 168503 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -134.01445 189245 -136.94434 305116 -137.9429 402370 -138.94133 165991 -154.42859 520850 -155.42709 845546 -155.92874 117302 -156.42569 542340 -157.42416 179120 -167.97522 106770 -168.98299 329337 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -185.91031 347624 -186.90888 663026 -187.90735 533308 -188.90581 255553 "Theoretical m/z 188.906558, Mass diff 0 (0 ppm), Formula C7Cl3" -202.94388 127447 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.95174 167654 -204.94099 112642 -205.94899 108339 -207.03136 103086 -238.92049 1641606 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92381 184924 -240.91753 1608416 -241.92052 181259 -242.91458 521865 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -272.88165 101008 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88944 308456 -274.87851 154006 -275.88626 413618 -277.88336 188472 -301.88394 235275 -303.88104 297005 -305.87796 159281 -308.85779 1351186 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86139 149845 -310.8548 2167963 -311.85815 249103 -312.85193 1355125 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.85529 166490 -314.84894 455049 -336.85239 121079 -337.86047 142662 -338.84961 204519 -339.85742 218386 -340.84668 140317 -341.85431 144647 -371.82129 5115768 "Theoretical m/z 371.823121, Mass diff 0.002 (4.92 ppm), SMILES O2C1=CC(=C(C=C1C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H2Cl6O]+, Rule of HR False" -372.82462 654202 -373.81824 9910650 -374.82162 1264333 -375.81525 7910841 -376.81863 1012261 -377.81222 3347554 -378.8157 422024 -379.80924 791322 - -NAME: 1,2,3,4,6,7,8-Heptachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2904.4 -PRECURSORMZ: 407.779296875 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12HCl7O -INCHIKEY: WDMKCPIVJOGHBF-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C3=C(C(=C(C(=C3Cl)Cl)Cl)Cl)OC2=C(C(=C1Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:90 -83.98746 376209 -84.98595 121518 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00684 159961 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 127922 -88.96796 105785 -100.96788 205292 -101.47176 176263 -101.96634 136797 -102.47031 92361 -118.45213 97448 -118.95608 240398 -119.45071 101937 -119.9546 278446 -131.97552 101912 -131.99883 264958 "Theoretical m/z 132, Mass diff 0.001 (0 ppm), Formula C11" -133.01294 188561 -136.44045 367296 -136.93498 93958 -137.4389 477096 -137.94054 88290 -138.43749 228324 -153.9247 286998 -154.92322 443776 "Theoretical m/z 154.922208, Mass diff -0.002 (0 ppm), Formula C4H2Cl3" -155.92184 279849 -156.92032 92620 -167.92198 122585 -167.97524 366043 -168.92052 181349 -169.91911 115509 -171.40909 419970 -172.40755 825367 -172.90915 104987 -173.40611 641871 -174.4046 281677 -202.89078 403970 -202.944 841934 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.88934 947057 -204.39101 105973 -204.88788 909038 -204.94095 265000 -205.38954 101075 -205.8864 463656 -206.8848 132521 -207.03133 193228 -237.91274 182245 -238.9021 123553 -239.90987 180184 -272.88147 1559710 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88473 188783 -274.87851 1967472 -275.88171 226367 -276.87549 995080 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" -277.87894 106244 -278.87271 227977 -281.04983 88708 -307.85013 273109 -308.83957 123730 -309.84702 444835 -310.85593 90927 -311.84406 272641 -313.84119 99158 -335.84497 178456 -337.84201 308611 -339.83884 212986 -342.81854 1073270 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" -343.82217 127639 -344.81561 2098039 -345.819 250194 -346.81262 1637648 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" -347.81592 199400 -348.80966 706381 -349.81357 89606 -350.80667 174577 -371.82111 162316 -372.81049 151024 -373.81836 289197 -374.80731 151048 -375.81519 263277 -377.81241 94918 -405.78232 3763135 "Theoretical m/z 405.78415, Mass diff 0.002 (4.51 ppm), SMILES O2C=1C(=CC(=C(C=1Cl)Cl)Cl)C3=C2C(=C(C(=C3Cl)Cl)Cl)Cl, Annotation [C12HCl7O]+, Rule of HR False" -406.78564 465027 -407.7793 8475476 -408.78259 1075989 -409.77628 7859968 -410.77963 1047972 -411.77332 4179285 -412.77679 527053 -413.7702 1267749 -414.77383 189196 -415.76709 240505 - -NAME: 2,3,7,8-Tetrachlorodibenzofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2314.8 -PRECURSORMZ: 305.896606445313 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O -INCHIKEY: KSMVNVHUTQZITP-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C3=CC(=C(C=C3OC2=CC(=C1Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:50 -71.98749 28411 -77.03822 28260 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.1008 86395 -86.01472 50318 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.03821 51646 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -94.04089 33716 -96.98351 41558 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01466 42765 -102.98344 48420 -104.02518 37155 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.06158 42255 -110.01463 27396 -120.46779 136392 -120.98332 63396 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.02789 73399 -121.06422 38240 -121.4663 137706 -122.46484 48547 -134.01419 34757 -135.02212 40137 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -151.94946 138970 -152.94801 189200 -153.94658 67989 -168.98296 27714 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -170.99867 324558 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -172.00198 31733 -172.99582 99975 -204.95969 75573 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96751 98260 -206.95651 58289 -207.03133 29502 -207.96443 50389 -233.96211 70246 -235.95912 44616 -240.93608 484495 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" -241.93962 74837 -242.93321 461599 -243.93634 62693 -244.93027 166505 "Theoretical m/z 244.932773, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O" -268.93112 73071 "Theoretical m/z 268.932239, Mass diff 0.001 (4.16 ppm), SMILES O2C1=CC(=CC=C1C3=CC(=C(C=C23)Cl)Cl)Cl, Annotation [C12H5Cl3O-H]+, Rule of HR True" -270.92841 73606 -272.92474 26837 -303.89954 1993820 -304.90286 229804 -305.89658 2565849 -306.89993 322339 -307.89362 1203758 -308.89709 165586 -309.89066 239269 -310.89358 32689 - -NAME: 2,3,7,8-Tetrachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2347.7 -PRECURSORMZ: 321.891296386719 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl4O2 -INCHIKEY: HGUFODBRKLSHSI-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:52 -74.01477 54881 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -78.91744 22779 -85.0069 60096 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -91.03781 33116 -96.09285 26930 -96.98359 167172 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.10075 29883 -97.98203 70632 -98.98053 60650 -99.11638 23190 -107.97556 25734 -108.98344 59347 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -112.97827 50276 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" -114.97537 37844 -117.06934 21051 -124.03011 22352 -124.97852 19414 "Theoretical m/z 124.978875, Mass diff 0 (2.84 ppm), SMILES OC=1C=CC(=CC=1)Cl, Annotation [C6H5ClO-3H]+, Rule of HR True" -128.46522 36920 -129.4637 46616 -141.92671 21644 -157.99087 37076 -158.99869 41348 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -159.9469 107959 -160.9454 140120 -161.94397 70967 -193.96745 299120 -194.97096 49412 -195.96445 196711 -197.96149 21820 -209.01057 22494 -227.92824 22149 -228.93626 49185 "Theoretical m/z 228.937858, Mass diff 0.001 (0 ppm), Formula C10H4Cl3" -229.92534 26550 -230.93314 47591 -249.95697 56074 -256.931 649644 "Theoretical m/z 256.932773, Mass diff 0.001 (0 ppm), Formula C11H4Cl3O" -257.9343 83586 -258.9281 662699 -259.93127 67135 -260.92508 209609 "Theoretical m/z 260.927687, Mass diff 0.002 (0 ppm), Formula C10H4Cl3O2" -284.92572 144895 "Theoretical m/z 284.927143, Mass diff 0.001 (4.99 ppm), SMILES O1C3=CC=C(C=C3(OC2=CC(=C(C=C12)Cl)Cl))Cl, Annotation [C12H5Cl3O2-H]+, Rule of HR True" -286.92276 133389 -288.91992 35688 -303.89954 19925 -319.89429 1313832 -320.89764 178020 -321.89133 1892614 -322.89462 220382 -323.88837 824183 -324.89163 112288 -325.88538 192190 -326.88861 24085 - -NAME: 1,2,3,7,8-Pentachlorodibenzo-p-dioxin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2561.6 -PRECURSORMZ: 355.852203369141 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl5O2 -INCHIKEY: FSPZPQQWDODWAU-UHFFFAOYSA-N -INCHI: -SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(C(=C(C=C3O2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks:65 -70.07741 71430 -83.97578 95165 -85.0069 59008 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 141399 -86.96281 33984 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -89.03821 47607 -96.98358 113195 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.9727 36175 -98.03584 45820 -98.10858 40700 -98.98056 36988 -107.97562 122223 -108.98349 79374 "Theoretical m/z 108.983957, Mass diff 0 (4.28 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.97262 42600 -112.97839 59196 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" -113.96397 124428 -114.96243 72353 -118.94445 59333 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" -130.9444 112778 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -132.94139 60235 -146.44417 75644 -146.93918 39580 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" -147.44273 45493 -157.991 88692 -176.92726 135451 "Theoretical m/z 176.927687, Mass diff 0 (0 ppm), Formula C3H4Cl3O2" -177.92581 222364 -178.92436 156063 -179.92279 55711 -191.95187 35658 -192.95962 91682 "Theoretical m/z 192.96118, Mass diff 0.001 (0 ppm), Formula C10H3Cl2" -194.95662 61990 -220.9543 68169 "Theoretical m/z 220.956095, Mass diff 0.001 (0 ppm), Formula C11H3Cl2O" -225.04181 63574 -227.92833 582587 -229.9254 556040 -230.92882 55049 -231.92239 126058 -255.9229 43312 -261.88931 33280 -262.89722 82193 "Theoretical m/z 262.898886, Mass diff 0.001 (0 ppm), Formula C10H3Cl4" -263.88626 44137 -264.89453 106242 -266.89136 46148 "Theoretical m/z 266.8938, Mass diff 0.002 (0 ppm), Formula C9H3Cl4O" -283.91806 78289 -285.91544 80064 -290.89191 838329 "Theoretical m/z 290.8938, Mass diff 0.001 (0 ppm), Formula C11H3Cl4O" -291.89536 43383 -292.88892 1295661 -293.89246 133316 -294.88586 589534 "Theoretical m/z 294.888715, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O2" -295.88895 74755 -296.88284 141466 -318.88657 261786 -320.88358 392468 -321.89163 43782 -322.88049 174951 "Theoretical m/z 322.875564, Mass diff -0.005 (0 ppm), Formula C12H4Cl5" -353.85522 1899661 -354.85858 260949 -355.8522 3287944 -356.85565 434526 -357.84924 2080464 -358.85266 268404 -359.84622 662351 -360.84952 91109 -361.84317 102904 - -NAME: 2,3,4,5-Tetrabromo-6-chlorotoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2139.4 -PRECURSORMZ: 442.66254 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br4Cl -INCHIKEY: WMXWTOJJASZOCL-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 110 -70.0774 180154 -71.08521 103331 -78.91746 125768 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92526 58219 -80.91542 86714 -81.92323 104916 -82.46612 85472 -82.96112 56339 -83.46512 93803 -83.99912 119886 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 356789 -85.00693 587156 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 354495 -86.01472 767389 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02256 926812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0259 93524 -94.96787 70665 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97571 204682 -96.98363 98303 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -100.45432 76511 -101.45326 72986 -116.93288 148890 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -118.93084 158891 -119.97557 91303 -120.98339 351711 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.99121 450866 -122.9804 227976 -123.98832 134090 -139.40939 161812 -139.92497 185465 -140.40823 363991 -140.93278 231625 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.40717 240654 -141.92287 207982 -142.40578 59174 -142.93063 106986 -152.89133 54384 -162.383 98744 -162.91701 100791 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38193 103829 -163.92473 141829 -164.93262 422610 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.94034 241115 -166.93054 336089 -167.93837 129396 -179.37224 191346 -180.37112 600544 -181.37001 665034 -182.36887 322197 -185.8856 60699 -187.88333 86765 -198.89349 166187 "Theoretical m/z 198.895015, Mass diff 0.001 (0 ppm), Formula C7HBrCl" -199.90126 141566 -200.90907 1228372 "Theoretical m/z 200.910665, Mass diff 0.001 (0 ppm), Formula C7H3BrCl" -201.89916 272372 -202.90684 1340701 -203.90988 171702 -204.9041 349937 -207.03134 55347 -207.83316 57044 -231.83293 100794 -244.85841 289289 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -246.85638 409568 -248.85434 164364 -278.81934 656658 "Theoretical m/z 278.820611, Mass diff 0.001 (4.56 ppm), SMILES C1=CC(=C(C(=C1C)Cl)Br)Br, Annotation [C7H5Br2Cl-3H]+, Rule of HR True" -279.82736 706444 -280.81717 1638043 -280.83597 111873 -281.82507 1557792 -282.81488 1278674 -283.82291 1104027 -284.81232 374713 -285.82019 224641 -322.76834 71882 -323.77643 65834 -324.76645 242112 -325.77441 219886 -326.76456 332662 -327.77212 207704 -328.78012 169550 -329.7699 64203 -357.7373 138268 -358.74509 958731 "Theoretical m/z 358.746784, Mass diff 0.002 (4.72 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Cl)C, Annotation [C7H4Br3Cl-H]+, Rule of HR True" -359.73498 603552 -360.74289 3077293 -361.73267 940774 -362.74066 3625438 -363.74674 747613 -364.73828 1798568 -365.74445 273572 -366.73572 290722 -377.74545 88643 -379.74359 98043 -402.69455 172149 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" -404.69229 610688 -406.69025 884280 -407.69385 75985 -408.68829 588617 -410.68604 136738 -437.66309 751330 "Theoretical m/z 437.665131, Mass diff 0.002 (4.66 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Cl)C, Annotation [C7H3Br4Cl]+, Rule of HR False" -438.66766 89517 -439.66089 3288890 -440.66437 296848 -441.65872 5408640 -442.66254 435589 -443.65646 4313496 -444.66016 305339 -445.65411 1559254 -446.65793 109547 -447.6517 222020 - -NAME: 2,3,4,5,6-Pentabromotoluene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2270.3 -PRECURSORMZ: 486.61273 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br5 -INCHIKEY: OZHJEQVYCBTHJT-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 95 -70.07741 223348 -71.08522 154438 -77.03825 45757 -78.91745 82155 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92527 52398 -80.91541 144227 -81.92325 124688 -82.46611 164197 -82.96121 69418 -83.46511 182390 -83.99912 117273 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 343966 -85.00694 573296 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 457101 -86.01471 713552 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02257 937892 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0304 130846 -99.11639 89135 -114.91727 42734 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.925 45941 -116.93285 168658 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -118.93088 137341 -122.42898 124616 -123.42789 192292 -124.42689 82123 -138.91707 78039 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -139.92496 308162 -140.93275 151885 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.92296 314187 -142.93065 71455 -161.38405 139987 -162.383 407318 -162.91701 195110 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38193 423565 -163.92479 210744 -164.38094 184119 -164.93262 682112 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.94043 601326 -166.93057 645650 -167.93835 466319 -168.94615 119085 -196.84102 53742 -201.34695 122287 -202.34589 545006 -203.34488 813543 -203.84648 62254 -204.34381 531764 -205.34283 143160 -207.03139 65641 -207.83308 59966 -219.83286 45841 -229.83492 79547 -231.83295 166138 -233.83098 86991 -242.84277 140949 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85098 109806 -244.85849 1122248 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -245.84904 251850 -246.85642 1831824 -247.85951 256462 -248.85431 897734 -249.86221 60319 -322.76849 457547 "Theoretical m/z 322.770105, Mass diff 0.002 (5 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" -323.77652 423019 -324.76645 1427798 -325.77438 1324150 -326.7645 1589852 -327.77234 1325974 -328.76233 702327 -329.77023 427905 -330.77844 94186 -401.68625 87727 -402.69455 549363 "Theoretical m/z 402.696277, Mass diff 0.002 (4.29 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-H]+, Rule of HR True" -403.68454 450248 -404.69235 2230552 -405.6825 900923 -406.69025 3175652 -407.69705 898566 -408.68826 2110284 -409.69492 436997 -410.68619 520184 -411.69394 87610 -421.69513 55384 -423.69321 86405 -425.69104 57753 -481.6124 417828 "Theoretical m/z 481.614594, Mass diff 0.002 (4.56 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5]+, Rule of HR False" -483.61032 2090589 -484.61511 146128 -485.60825 4075199 -486.61273 274720 -487.60614 3982211 -488.60992 275529 -489.60413 1955834 -490.60754 138370 -491.60187 355383 - -NAME: 2,3,4,5,6-Pentabromoethylbenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2323.7 -PRECURSORMZ: 500.62738 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H5Br5 -INCHIKEY: FIAXCDIQXHJNIX-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -70.0774 255308 -71.08521 160362 -74.01478 245562 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02261 186710 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03825 39022 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91746 59041 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92528 50424 -80.91543 66515 -81.92324 80321 -83.99911 54122 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -84.09302 266234 -85.00691 308143 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 297415 -86.01469 304742 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 80311 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.46609 65277 -88.96996 183704 -89.4739 128885 -89.97786 362094 -90.04604 38989 -90.47287 76466 -90.97679 159185 -92.91542 44935 -97.00684 55763 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01471 399513 -98.10859 402965 -99.02249 393195 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 75562 -100.03031 342880 -101.03812 169586 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04597 109784 -114.91721 41315 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -116.91512 81601 -127.925 92431 -128.42899 55247 -128.93285 433934 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" -129.04413 107558 -129.42796 211000 -129.93184 784682 -130.43579 251387 -130.93083 360340 -131.43475 96835 -138.91708 55755 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -139.9249 54985 -140.91513 99175 -141.9229 54553 -142.93072 46442 -151.92487 267593 -152.93282 86074 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92278 267081 -154.93065 71858 -162.3829 101212 -162.91692 46353 "Theoretical m/z 162.918337, Mass diff 0.001 (0 ppm), Formula C7Br" -163.38196 116165 -163.92482 111566 -164.93257 415281 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -165.92276 140542 -166.93054 373835 -167.88789 81616 -167.93399 39719 -168.39183 46570 -168.88692 160667 -169.39093 118080 -169.88579 204681 -170.38995 112857 -170.89366 89696 -175.92462 91862 -176.93243 59909 "Theoretical m/z 176.933987, Mass diff 0.001 (0 ppm), Formula C8H2Br" -177.94034 265478 -178.94821 210601 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" -179.95598 853154 -180.9462 220076 -181.9539 657910 -182.95724 77560 -196.84108 53161 -206.95418 72758 -207.03137 80316 -207.83334 47852 -208.35454 40428 -208.95224 72378 -209.3537 182946 -210.35266 252088 -211.35156 158673 -212.35054 42864 -219.83316 42373 -220.8409 46754 -229.83499 153681 -231.83293 332391 -232.84126 79588 -233.83087 187147 -242.84279 72491 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85056 82446 -244.8408 157930 -245.84865 160120 -246.85706 135082 -247.8468 84207 -248.85417 41371 -256.85907 67183 "Theoretical m/z 256.860149, Mass diff 0.001 (0 ppm), Formula C8H3Br2" -257.86624 532758 -258.87457 294901 -259.86429 1006883 -260.87265 412272 -261.86221 575991 -262.87036 176371 -263.87793 67554 -281.04987 40838 -310.75134 53464 -311.759 74812 -312.74835 50883 -313.75665 84088 -322.76849 179883 "Theoretical m/z 322.770661, Mass diff 0.002 (0 ppm), Formula C7H2Br3" -324.76642 542690 -325.77368 87811 -326.76428 586124 -327.77136 81844 -328.76239 214591 -335.77606 50829 -336.78394 60343 -337.7919 435768 -338.78217 245767 -339.78982 1014634 -340.77988 343395 -341.78775 915226 -342.7948 211474 -343.78561 319554 -344.79385 56623 -391.685 50768 -393.68289 46580 -401.68665 160518 -402.69455 127183 -403.68454 614644 -404.69232 429618 -405.68259 919887 -406.69019 575013 -407.68045 612053 -408.68826 369247 -409.67859 141849 -410.68579 89327 -416.71014 219363 "Theoretical m/z 416.711902, Mass diff 0.002 (4.23 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)CC, Annotation [C8H6Br4-H]+, Rule of HR True" -417.70175 151378 -418.70801 851186 -419.71552 413664 -420.70593 1222938 -421.71326 508477 -422.70386 789058 -423.71146 295354 -424.70157 210096 -425.71018 69050 -480.60443 409083 "Theoretical m/z 480.606769, Mass diff 0.002 (4.87 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)C, Annotation [C7H3Br5-H]+, Rule of HR True" -482.60242 1931526 -483.60623 143832 -484.60037 3821347 -485.60348 268505 -486.5983 3723596 -487.60205 256964 -488.59619 1758766 -489.59961 122980 -490.59433 336186 -495.62802 352401 "Theoretical m/z 495.63025, Mass diff 0.002 (4.5 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)CC, Annotation [C8H5Br5]+, Rule of HR False" -497.62601 1736174 -498.63007 138090 -499.62393 3380960 -500.62738 267579 -501.62189 3264486 -502.62503 280085 -503.61981 1564541 -504.62393 128788 -505.61786 287181 - -NAME: 2,3,5,6-Tetrabromo-p-xylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2051.4 -PRECURSORMZ: 421.7138 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H6Br4 -INCHIKEY: RXKOKVQKECXYOT-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=C(C(=C1Br)Br)C)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 72 -70.07739 158694 -71.08521 89757 -74.01478 319287 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02263 446989 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03043 263027 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -84.09302 210136 -85.00694 209315 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10081 285367 -86.01471 246000 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02258 296697 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.97 78223 -89.47398 76088 -89.97785 1051418 -90.47953 172756 -90.97681 944884 -91.47844 102713 -92.93308 70491 "Theoretical m/z 92.933987, Mass diff 0 (0 ppm), Formula CH2Br" -98.01469 325705 -98.10858 363576 -99.02251 221238 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03033 240828 -101.03817 350259 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04596 1662426 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05376 210155 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -116.93285 99589 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -128.93285 238509 "Theoretical m/z 128.933987, Mass diff 0.001 (0 ppm), Formula C4H2Br" -129.0441 217005 -129.93185 467967 -130.93082 374596 -131.93858 97363 -139.92482 98349 -140.93275 119798 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -142.93066 102514 -164.93257 83532 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -166.93054 97274 -169.39954 113851 -170.39854 292593 -171.39749 254440 -172.39648 90063 -178.94824 72672 "Theoretical m/z 178.949637, Mass diff 0.001 (0 ppm), Formula C8H4Br" -179.95598 916192 -180.96374 808883 "Theoretical m/z 180.965287, Mass diff 0.001 (0 ppm), Formula C8H6Br" -181.95389 991511 -182.96172 741205 -183.96512 91348 -258.87408 718769 "Theoretical m/z 258.875238, Mass diff 0.001 (4.47 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)C, Annotation [C8H8Br2-3H]+, Rule of HR True" -259.88217 1133236 -260.87207 1509993 -261.87997 2152759 -262.87009 998278 -263.87793 1008007 -264.88675 146440 -278.88257 73367 -337.7919 201560 -338.79965 1692716 -339.7898 704172 -340.79758 5111128 -341.78778 1015117 -342.79547 4934760 -343.80035 628564 -344.79343 1551549 -345.79895 146888 -417.71793 1185782 "Theoretical m/z 417.719727, Mass diff 0.002 (4.3 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)C)Br)Br)C, Annotation [C8H6Br4]+, Rule of HR False" -418.72165 153695 -419.71588 4800734 -420.71945 454165 -421.71381 6934666 -422.71728 598457 -423.7117 4501896 -424.715 397486 -425.7096 1084233 -426.71256 87238 - -NAME: Allyl 2,4,6-tribromophenyl ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1753.5 -PRECURSORMZ: 370.80383 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H7Br3O -INCHIKEY: RZLLIOPGUFOWOD-UHFFFAOYSA-N -INCHI: -SMILES: C=CCOC1=C(C=C(C=C1Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -71.08521 44628 -72.08854 7278 -73.04649 7995 -74.01479 19564 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -76.03043 6422 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 11169 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91747 18934 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.9253 6238 -80.91542 4038 -81.92323 10644 -82.07738 4743 -84.04408 2997 -85.00692 8052 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06445 17558 -88.03046 7935 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -90.04604 11256 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -93.05685 4582 -94.93104 8834 -95.08512 14659 -96.0566 7446 -96.09295 8442 -97.06444 4133 -97.1008 5534 -99.08003 7480 -99.11639 8505 -100.02617 5056 -100.11973 7422 -102.04595 21063 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05377 20532 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0616 14305 -105.06946 6834 -106.04092 4325 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -110.03567 7522 -111.07996 2621 -111.11634 8436 -113.13186 6830 -115.0537 4917 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -115.92508 3567 -116.06145 2800 -116.93287 10101 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -117.06934 10556 -117.92313 4209 -118.07713 11565 -118.93102 2527 -120.09284 8524 -121.06427 5147 -122.07201 7156 -124.06247 5517 -124.94141 3098 -125.13201 5030 -126.04587 3933 -126.13964 12990 -127.14745 4976 -128.15533 10634 -129.06931 3278 -130.07715 3868 -131.04854 55656 "Theoretical m/z 131.04969, Mass diff 0.001 (0 ppm), Formula C9H7O" -132.05638 5270 -133.01289 3867 -135.11603 4042 -137.04109 3875 -139.92484 11334 -140.93275 109630 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.16293 3563 -141.92668 3708 -142.07698 2933 -142.93069 111460 -147.11597 4148 -149.0226 25788 -152.06123 9479 -152.93254 17938 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92287 3368 -154.93059 11848 -155.08481 5295 -155.1786 3765 -156.09258 6477 -157.10036 4143 -159.07947 4756 -159.11594 6463 -161.13171 3317 -164.06128 3735 -165.06902 6508 -167.03294 3582 -168.09219 8276 -169.10031 5985 -169.9353 4237 -171.11603 4350 -179.08458 4022 -188.04584 5532 -191.08458 5332 -191.17806 5674 -193.10017 5487 -194.84302 17885 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" -194.9951 6357 -195.11591 4326 -195.9507 7590 -196.84096 27920 -196.97435 2474 -197.94882 8363 -198.83873 17244 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" -200.9722 3055 -207.03136 7432 -208.95865 46085 "Theoretical m/z 208.959649, Mass diff 0.001 (4.78 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC=C, Annotation [C9H9BrO-3H]+, Rule of HR True" -209.01062 6904 -209.96649 226202 -210.95659 73378 -210.9899 17919 -211.96443 246070 -212.9678 23657 -219.85056 18302 -220.85864 22807 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" -221.84842 34791 -222.85646 24368 -223.8465 15672 -224.85463 5856 -225.04184 12483 -227.02107 11550 -227.17807 2914 -231.85049 9887 -233.84882 22279 -235.84668 8008 -246.23325 2989 -247.84544 22000 -249.84343 61747 -251.85921 32469 -262.88788 6263 -265.01883 2855 -267.99777 4191 -274.86899 10664 "Theoretical m/z 274.870172, Mass diff 0.001 (4.3 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC, Annotation [C8H8Br2O-3H]+, Rule of HR True" -276.86679 9465 -278.86462 8130 -280.88113 2861 -281.04977 11269 -282.04993 9154 -285.00848 8532 -286.8688 9905 "Theoretical m/z 286.870714, Mass diff 0.001 (0 ppm), Formula C9H5Br2O" -287.87637 3261 -288.88443 80477 "Theoretical m/z 288.885822, Mass diff 0.001 (4.82 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC=C, Annotation [C9H8Br2O-H]+, Rule of HR True" -289.87479 4785 -290.88251 142169 -291.88675 4467 -292.88031 47939 -293.88678 3709 -298.76852 64102 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" -300.76657 177258 -301.77017 9300 -302.76453 182095 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" -304.76233 45728 -326.76352 44990 "Theoretical m/z 326.765033, Mass diff 0.002 (4.63 ppm), SMILES OC1=C(C=C(C=C1Br)Br)Br, Annotation [C6H3Br3O-H]+, Rule of HR True" -326.9646 5211 -327.77161 30081 -328.76138 121589 -329.76929 108661 -330.75934 136478 -331.76736 98991 -332.75736 45434 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" -333.7652 29981 -355.0679 2669 -359.02725 5293 -360.02823 2494 -367.80261 27555 "Theoretical m/z 367.804139, Mass diff 0.002 (4.16 ppm), SMILES O(C1=C(C=C(C=C1Br)Br)Br)CC=C, Annotation [C9H7Br3O]+, Rule of HR False" -369.80014 99362 -370.80383 8497 -371.79846 87870 -373.79602 35029 -400.98273 4142 -415.03543 2652 -537.39087 6097 - -NAME: 2-Bromoallyl(2,4,6-tribromophenyl) ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2060.1 -PRECURSORMZ: 449.70844 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Br4O -INCHIKEY: RLPZXGWCSHFKJI-UHFFFAOYSA-N -INCHI: -SMILES: C=C(COC1=C(C=C(C=C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 103 -70.0774 29037 -73.04651 11368 -77.03825 17989 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91746 12952 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -78.98431 8214 -79.05389 11826 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92528 12535 -81.92322 17954 -90.04606 14691 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -92.02524 6775 "Theoretical m/z 92.026215, Mass diff 0 (0 ppm), Formula C6H4O" -92.93309 14075 "Theoretical m/z 92.933437, Mass diff 0 (3.73 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -95.93879 7499 -96.09291 17498 -97.02799 7706 -97.06438 10144 -99.11639 36721 -103.05378 10008 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06158 22489 -115.92504 10215 -116.93292 10369 "Theoretical m/z 116.933987, Mass diff 0.001 (0 ppm), Formula C3H2Br" -117.06933 6054 -117.92309 11480 -118.94858 69579 "Theoretical m/z 118.949085, Mass diff 0 (4.24 ppm), SMILES C=C(C)Br, Annotation [C3H5Br-H]+, Rule of HR True" -120.94647 82802 -121.06426 8341 -122.03572 10684 -122.07202 6144 -122.94339 12748 -123.07988 7046 -123.11632 8388 -128.15533 5870 -129.06928 10867 -130.07713 17462 -133.10046 6910 -139.92505 11111 -140.93272 145114 "Theoretical m/z 140.933987, Mass diff 0.001 (0 ppm), Formula C5H2Br" -141.92679 17874 -142.93072 158148 -147.11609 10242 -152.93262 16093 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -154.93056 12344 -156.0802 6467 -171.95094 10798 -186.99301 7403 -189.06877 6008 -190.99992 12048 -194.84305 13362 "Theoretical m/z 194.844499, Mass diff 0.001 (0 ppm), Formula C3HBr2" -194.99489 7298 -196.84079 34752 -198.83878 14638 "Theoretical m/z 198.839414, Mass diff 0 (0 ppm), Formula C2HBr2O" -200.97208 6182 -208.95862 156522 "Theoretical m/z 208.960202, Mass diff 0.001 (0 ppm), Formula C9H6BrO" -209.96193 19587 -210.9566 142346 -211.9599 13333 -219.85074 29335 -220.85881 33762 "Theoretical m/z 220.860149, Mass diff 0.001 (0 ppm), Formula C5H3Br2" -221.08322 10151 -221.84882 52504 -222.85666 38018 -223.8466 24645 -224.85428 18290 -231.85017 11314 -233.84878 15386 -235.84638 6572 -247.84549 43321 -249.84343 69236 -251.84154 54018 -265.01865 6593 -268.91693 5952 -286.86887 92203 "Theoretical m/z 286.870172, Mass diff 0.001 (4.54 ppm), SMILES O(C=1C=CC(=CC=1)Br)CC(=C)Br, Annotation [C9H8Br2O-3H]+, Rule of HR True" -287.87695 111971 -288.86679 180227 -289.87488 181271 -290.8649 78478 -291.87277 99905 -298.76852 86924 "Theoretical m/z 298.770661, Mass diff 0.002 (0 ppm), Formula C5H2Br3" -300.7666 248450 -302.7645 238680 "Theoretical m/z 302.765576, Mass diff 0.001 (0 ppm), Formula C4H2Br3O" -303.76816 9869 -304.76263 82447 -315.03098 7208 -324.78421 32589 "Theoretical m/z 324.786311, Mass diff 0.002 (0 ppm), Formula C7H4Br3" -326.78201 226308 -327.77124 201769 -328.76144 432547 -329.7692 577302 -330.7594 327602 -331.76712 577667 -332.75736 126964 "Theoretical m/z 332.755011, Mass diff -0.003 (0 ppm), Formula C8Br3" -333.76498 183611 -334.76877 7565 -366.7948 24803 "Theoretical m/z 366.796314, Mass diff 0.002 (4.13 ppm), SMILES O(C=1C=CC(=CC=1Br)Br)CC(=C)Br, Annotation [C9H7Br3O-H]+, Rule of HR True" -367.78488 12762 -368.79254 84848 -369.78284 15374 -370.7904 79145 -371.7944 6095 -372.78854 22852 -429.08691 7522 -447.71115 39674 -449.70844 47002 -451.7067 27610 - -NAME: Pentabromobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2083.6 -PRECURSORMZ: 472.59586 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6HBr5 -INCHIKEY: LLVVSBBXENOOQY-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=C(C(=C1Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 84 -70.0774 171362 -71.0852 122262 -73.00694 81849 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -77.03823 76934 -78.91746 78459 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.05389 187035 -80.91542 93668 -81.92322 41408 -84.09302 131440 -85.1008 393336 -89.0382 45161 -90.04603 64502 -90.91745 47065 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" -92.91534 54461 -98.10858 50627 -99.11639 50027 -105.06944 275270 -106.07721 46128 -107.08506 40514 -114.91718 71816 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.91628 80210 -116.91518 82573 -127.92495 41162 -129.92305 44440 -151.92484 959583 -152.92809 111151 -153.92278 945493 -154.87999 215999 -154.92609 77315 -155.87901 401538 -156.87801 409257 -157.87703 132109 -184.99512 72587 -186.993 81415 -195.83321 44243 -207.8331 79196 -209.83116 42247 -229.8351 144056 -230.84285 237722 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" -231.83296 320305 -232.84087 470732 -233.83095 240753 -234.83879 430977 -235.79599 380988 -236.79498 361930 -237.79392 189018 -266.91898 47302 -309.76074 296863 -311.75867 872982 -312.7623 63599 -313.75662 850414 -314.7597 56424 -315.75443 290341 -327.77106 72632 -329.76916 140519 -331.76715 104474 -340.77289 50995 -342.77084 42548 -388.67865 43675 -389.68674 68204 -390.67688 164742 -391.68457 239267 -392.67465 250100 -393.68256 349230 -394.67248 169308 -395.6803 223225 -396.67038 45660 -397.67822 50323 -416.68521 146641 -418.6828 563087 -420.68094 835452 -421.71463 40523 -422.67886 531641 -424.6766 127670 -467.59665 416957 "Theoretical m/z 467.598939, Mass diff 0.002 (4.89 ppm), SMILES C1=C(C(=C(C(=C1Br)Br)Br)Br)Br, Annotation [C6HBr5]+, Rule of HR False" -469.5946 2055796 -470.59802 131115 -471.59247 4038278 -472.59586 251754 -473.59039 3891446 -474.59366 242854 -475.58832 1867185 -476.59128 117455 -477.58652 362771 - -NAME: Hexabromobenzene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2475.3 -PRECURSORMZ: 551.5015 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6Br6 -INCHIKEY: CAYGQBVSOZLICD-UHFFFAOYSA-N -INCHI: -SMILES: C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 109 -70.0774 169091 -71.0852 117573 -77.03824 45010 -78.91745 128847 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92524 48648 -80.91541 168003 -84.09302 179900 -85.1008 180936 -90.00967 323202 -90.91742 116693 "Theoretical m/z 90.918337, Mass diff 0 (0 ppm), Formula CBr" -92.91537 113323 -98.10858 61470 -100.00514 65931 -114.91727 445211 "Theoretical m/z 114.918337, Mass diff 0.001 (0 ppm), Formula C3Br" -115.91622 547316 -116.91519 462798 -138.91713 120789 "Theoretical m/z 138.918337, Mass diff 0.001 (0 ppm), Formula C5Br" -140.93275 155174 -150.91702 222313 "Theoretical m/z 150.918337, Mass diff 0.001 (0 ppm), Formula C6Br" -151.9248 236725 -152.91489 241055 -153.92279 225327 -154.3762 164479 -155.37514 483904 -155.87947 98391 -156.3741 491692 -156.87819 89981 -157.37315 167631 -159.83313 43840 -166.91197 103773 -168.90973 102105 -178.92296 65905 -180.92102 53284 -193.83514 182035 -194.83411 609633 -195.8331 995186 -196.33458 63680 -196.83205 641625 -197.33369 44786 -197.83098 195837 -205.83496 59984 -207.03134 45417 -207.83312 134058 -209.83095 50980 -229.83502 1272968 -230.83749 102584 -231.83295 2575582 -232.83542 214753 -233.83089 1259747 -234.83324 126863 -235.29242 46991 -235.79598 77126 -236.79509 51348 -273.75232 248066 -274.75119 607608 -275.75009 774888 -276.74912 580335 -277.74814 220875 -308.75287 230265 "Theoretical m/z 308.755011, Mass diff 0.002 (0 ppm), Formula C6Br3" -309.76114 68378 -310.75088 685518 -311.75922 176555 -312.74878 660256 -313.75717 185911 -314.7468 229888 -315.75491 64364 -387.67099 267038 -389.66898 1014147 -390.67212 74839 -391.66696 1611999 -392.67084 103202 -393.66498 1097852 -394.66901 69515 -395.6626 319548 -405.66373 87579 -407.66153 161502 -408.67001 57538 -409.65958 123026 -418.68265 143928 -420.681 194887 -422.67877 141510 -466.58829 98377 -467.59589 82715 -468.58667 453001 -469.59445 499028 -470.5845 903311 -471.59241 963435 -472.58224 852208 -473.59033 929912 -474.57974 401928 -475.58816 442234 -476.5766 59911 -477.58655 80551 -496.59314 142228 -498.59091 265700 -500.5889 266535 -502.58701 131329 -545.50775 231656 "Theoretical m/z 545.509461, Mass diff 0.002 (3.14 ppm), SMILES C1(=C(C(=C(C(=C1Br)Br)Br)Br)Br)Br, Annotation [C6Br6]+, Rule of HR False" -547.50568 1396324 -548.50922 92247 -549.50366 3364383 -550.50714 218832 -551.50153 4362586 -552.50488 264336 -553.49945 3040230 -554.50311 176639 -555.4975 1161256 -556.50134 73336 -557.49524 146273 - -NAME: 2,3,4,5,6-Pentabromobenzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2726 -PRECURSORMZ: 500.577 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H3Br5O -INCHIKEY: KKWHDMUCBWSKGL-UHFFFAOYSA-N -INCHI: -SMILES: C(C1=C(C(=C(C(=C1Br)Br)Br)Br)Br)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 195 -71.08522 25616 -73.04649 16313 -74.01475 2282 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -78.04608 7067 -79.92528 13188 -80.06167 2245 -80.91543 10298 -81.52651 2275 -84.09302 3510 -85.00695 24237 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 62605 -86.01469 17134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.03819 3020 -93.94089 4180 -95.08513 15319 -95.93884 2751 -96.09293 9393 -96.99341 4190 -97.06442 5928 -97.10078 24815 -98.07225 4255 -98.10859 40128 -100.11984 5447 -102.04596 8202 -104.0616 15506 -105.06945 5918 -106.04088 20615 -107.04869 6117 -109.10073 6901 -111.04359 2415 -111.11633 6357 -112.12415 5914 -118.93076 3818 -118.99738 4788 -119.08495 2554 -120.97665 3137 -121.06422 8149 -122.03567 7677 -122.10838 11228 -124.06261 2664 -124.12405 2748 -125.13191 8503 -126.13967 2475 -126.90338 8509 -128.00171 4690 -133.01291 2140 -133.06432 7303 -134.07201 2733 -137.00775 3042 -138.10321 2594 -141.92673 8487 -142.94852 5531 "Theoretical m/z 142.949637, Mass diff 0.001 (0 ppm), Formula C5H4Br" -143.08489 4965 -144.05608 2765 -145.06413 9472 -149.02261 14037 -150.13954 3030 -151.02336 7458 -151.92488 16459 -153.92274 21388 -155.08469 8248 -161.13165 4051 -162.3828 5478 -163.14719 7919 -163.38202 5556 -163.92462 6141 -164.93269 45745 "Theoretical m/z 164.933987, Mass diff 0.001 (0 ppm), Formula C7H2Br" -164.94814 2236 -164.98463 4569 -165.16293 5501 -165.92281 13452 -165.991 2888 -166.07683 6344 -166.93069 42865 -167.0331 7689 -167.08453 9440 -171.01305 2962 -173.94894 6602 -181.06381 2391 -183.07953 3154 -184.0873 3495 -188.04585 2350 -189.05373 3233 -189.16255 4409 -192.09244 2423 -192.97934 11310 -193.19428 3073 -198.97412 2497 -200.97211 3350 -202.07663 2321 -207.03137 21803 -210.98988 4136 -211.98912 5074 -212.98665 5264 -213.08998 9381 -213.99799 2275 -217.19392 2413 -219.20966 3345 -229.00032 4669 -229.83487 18142 -231.83286 41296 -232.84097 14347 -233.22525 4798 -233.83093 28689 -234.83899 3354 -239.09381 4595 -239.17848 3662 -242.84291 3537 "Theoretical m/z 242.844499, Mass diff 0.001 (0 ppm), Formula C7HBr2" -243.85065 8855 -244.85846 22057 "Theoretical m/z 244.860149, Mass diff 0.001 (0 ppm), Formula C7H3Br2" -245.84869 14295 -246.85648 24380 -247.84634 8739 -248.85452 7354 -251.85881 2434 -253.01553 3170 -265.01865 3068 -268.97723 4183 -278.88248 4366 -280.88065 3444 -284.0296 5198 -287.0051 3805 -300.05957 7390 -310.75073 10910 -311.75867 27214 -312.74808 8229 "Theoretical m/z 312.749926, Mass diff 0.001 (0 ppm), Formula C5Br3O" -313.75674 21364 -315.77182 8147 -322.76877 25260 "Theoretical m/z 322.770105, Mass diff 0.001 (4.14 ppm), SMILES C1=CC(=C(C(=C1C)Br)Br)Br, Annotation [C7H5Br3-3H]+, Rule of HR True" -324.76642 77547 -325.77496 10598 -326.76413 80459 "Theoretical m/z 326.765576, Mass diff 0.001 (0 ppm), Formula C6H2Br3O" -327.772 4648 -328.76248 19904 -329.0134 9134 -329.76874 8175 -340.76099 8000 -342.01657 5732 -346.08563 5458 -368.79257 7644 -369.78207 4190 -370.79175 3156 -386.99991 4244 -389.66888 6198 -391.02826 2605 -391.68396 35056 -393.68246 24963 -394.78925 7896 -395.68002 16775 -396.78711 31115 -398.78516 36902 -399.00287 3139 -400.67932 5489 "Theoretical m/z 400.680627, Mass diff 0.001 (3.26 ppm), SMILES C=1C(=C(C(=C(C=1Br)Br)Br)Br)C, Annotation [C7H4Br4-3H]+, Rule of HR True" -400.78268 6331 -401.68646 5631 -402.67676 27703 -403.03113 6277 -403.68469 25289 -404.67459 61363 "Theoretical m/z 404.676088, Mass diff 0.001 (0 ppm), Formula C6HBr4O" -405.08093 4225 -405.68265 56465 -406.08264 3270 -406.67236 51678 -407.67996 35051 -408.68805 11131 -409.67783 5647 -415.03528 4144 -420.66919 6325 -421.6774 7838 -423.67529 3482 -429.08676 10109 -444.70407 7225 -446.70264 38055 -447.34491 4570 -448.34836 5852 -448.7005 46793 -450.69842 35036 -452.69598 6655 -472.699 32926 -473.59164 4567 -474.69717 140044 -475.70007 6836 -476.69531 212276 -477.69846 21711 -478.69312 114165 -479.69635 17491 -480.69134 33788 -482.60236 23731 -483.60962 5027 -484.59994 33489 "Theoretical m/z 484.60225, Mass diff 0.002 (0 ppm), Formula C6H2Br5O" -485.60779 17657 -486.59839 30758 -487.60562 17996 -488.59601 16229 -498.57925 6095 - -NAME: 2-Ethylhexyl 2,3,4,5-Tetrabromobenzoate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2834.1 -PRECURSORMZ: 537.39209 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18Br4O2 -INCHIKEY: HVDXCGSGEQKWGB-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CC)COC(=O)C1=CC(=C(C(=C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 114 -70.07741 318443 "Theoretical m/z 70.077704, Mass diff 0 (4.19 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08522 70004 "Theoretical m/z 71.085529, Mass diff 0 (4.35 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -72.08856 8585 -74.01481 9923 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03825 9696 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.91748 15626 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.0539 622032 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92529 19025 -80.06171 114970 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -80.91544 29513 -81.06956 103410 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92325 22520 -82.07737 95876 "Theoretical m/z 82.077702, Mass diff 0 (4.04 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" -83.08517 404262 "Theoretical m/z 83.085527, Mass diff 0 (4.29 ppm), SMILES CCCCCC, Annotation [C6H14-3H]+, Rule of HR True" -84.09302 349909 "Theoretical m/z 84.093352, Mass diff 0 (3.95 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" -88.03035 10634 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -94.04093 34047 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08513 40198 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10078 19932 "Theoretical m/z 97.101175, Mass diff 0 (4.06 ppm), SMILES CCCC(C)CC, Annotation [C7H16-3H]+, Rule of HR True" -98.03587 10253 -98.07221 11273 -98.10859 39750 "Theoretical m/z 98.109, Mass diff 0 (4.18 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" -99.11639 24621 "Theoretical m/z 99.116825, Mass diff 0 (4.39 ppm), SMILES CCCCCCC, Annotation [C7H16-H]+, Rule of HR True" -109.10075 13614 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -111.11632 16623 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" -112.12416 93634 -117.06934 27784 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08499 9567 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -120.09282 14681 -121.10061 9299 "Theoretical m/z 121.101725, Mass diff 0.001 (0 ppm), Formula C9H13" -123.07994 12083 "Theoretical m/z 123.08099, Mass diff 0.001 (0 ppm), Formula C8H11O" -123.11626 28305 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" -131.08493 9667 "Theoretical m/z 131.086075, Mass diff 0.001 (0 ppm), Formula C10H11" -133.10052 10519 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" -136.08768 8524 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" -147.0797 16825 "Theoretical m/z 147.08099, Mass diff 0.001 (0 ppm), Formula C10H11O" -147.1161 18154 "Theoretical m/z 147.117375, Mass diff 0.001 (0 ppm), Formula C11H15" -149.02261 25592 -149.13176 10617 "Theoretical m/z 149.133026, Mass diff 0.001 (0 ppm), Formula C11H17" -151.9248 148907 -152.06136 17678 -152.93262 11982 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.92281 135337 -154.9303 18810 -177.1628 8978 -178.07689 10552 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" -183.07953 10063 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.08731 14498 -191 21788 -192.97928 22249 -193.10013 13121 "Theoretical m/z 193.101725, Mass diff 0.001 (0 ppm), Formula C15H13" -207.03139 69176 -208.03058 9831 -210.98993 9028 -212.96906 10278 -230.00003 8804 -230.84293 12510 "Theoretical m/z 230.844499, Mass diff 0.001 (0 ppm), Formula C6HBr2" -231.85121 33718 -232.84076 119033 -233.84889 75524 -248.98724 13362 "Theoretical m/z 248.991502, Mass diff 0.004 (0 ppm), Formula C12H10BrO" -251.85895 12644 -253.85689 13088 -255.01239 8287 -258.83777 46963 "Theoretical m/z 258.839414, Mass diff 0.001 (0 ppm), Formula C7HBr2O" -260.83569 35950 -269.97647 12596 -281.04987 44776 "Theoretical m/z 281.054102, Mass diff 0.004 (0 ppm), Formula C14H18BrO" -282.04983 18123 -283.02911 17395 "Theoretical m/z 283.033367, Mass diff 0.004 (0 ppm), Formula C13H16BrO2" -302.76538 9315 "Theoretical m/z 302.765576, Mass diff 0 (0 ppm), Formula C4H2Br3O" -309.76092 80498 -311.75873 182834 -313.75674 199078 -315.75461 74533 -325.98535 8172 -327.03381 15957 -329.7688 44441 -331.76685 37206 -338.76321 93015 -340.76111 261045 -341.01605 8734 -341.7645 25672 -342.01584 10904 -342.75906 240892 "Theoretical m/z 342.760491, Mass diff 0.001 (0 ppm), Formula C6H2Br3O2" -342.99542 9652 -343.76218 10447 -344.75745 99622 "Theoretical m/z 344.755011, Mass diff -0.003 (0 ppm), Formula C9Br3" -356.75671 30397 "Theoretical m/z 356.755011, Mass diff -0.002 (0 ppm), Formula C10Br3" -357.76453 17526 -358.75382 30856 -359.76218 19585 -360.76947 22540 -361.76004 8228 -372.76981 19345 -390.67718 24827 -392.67456 34240 "Theoretical m/z 392.676088, Mass diff 0.001 (0 ppm), Formula C5HBr4O" -394.67258 19961 -416.67267 116727 -418.67078 425164 -419.67401 21342 -420.6695 806666 "Theoretical m/z 420.671003, Mass diff 0.001 (0 ppm), Formula C6HBr4O2" -421.67218 54466 -422.66666 457597 -423.66971 18313 -424.66452 87355 -433.67691 23723 -435.6741 118283 -436.68195 60570 -437.67206 198489 -438.67978 88196 -439.67007 113985 -440.6774 55242 -441.66779 16629 - -NAME: syn-Dechlorane plus -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3373.9 -PRECURSORMZ: 574.75336 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12Cl12 -INCHIKEY: UGQQAJOWXNCOPY-HYXMNYRASA-N -INCHI: -SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 161 -70.07684 121577 -73.0459 119652 -77.03762 317475 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" -78.04545 158730 -79.05325 1215057 -80.06102 325096 -81.06889 430180 -82.94392 128942 -84.94098 107545 -91.05312 663738 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -93.06879 197406 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" -95.08436 207957 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" -96.99263 162573 -105.06861 338356 -106.9436 129099 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.08418 249451 -108.94069 129528 -113.03717 131809 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05276 116284 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.9045 191020 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" -118.90147 214975 -132.95902 121303 "Theoretical m/z 132.96118, Mass diff 0.002 (0 ppm), Formula C5H3Cl2" -133.01183 215529 -136.0056 138251 -139.0524 149868 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" -140.90413 185155 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" -141.06799 108069 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" -142.90117 253554 -146.99767 111897 "Theoretical m/z 147.000153, Mass diff 0.002 (0 ppm), Formula C9H4Cl" -149.02138 385243 -152.06009 90662 -156.95863 103809 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" -158.9556 164724 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" -162.02094 152013 -164.9469 117900 -165.06764 202876 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" -166.07104 97827 -169.96622 430515 -171.96326 282425 -179.96173 159082 -181.92421 159782 -182.97386 512701 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" -183.98163 150679 -184.9709 301155 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" -190.91907 196168 "Theoretical m/z 190.922208, Mass diff 0.003 (0 ppm), Formula C7H2Cl3" -192.93475 373347 "Theoretical m/z 192.937858, Mass diff 0.003 (0 ppm), Formula C7H4Cl3" -192.97778 443427 -194.93184 380763 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" -194.99338 405506 -195.9814 238565 -197.97848 154390 -199.0282 232878 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" -200.036 93916 -200.87999 397555 -201.04388 128638 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" -201.88774 99709 -202.87717 542066 -203.92694 405096 -204.87413 267565 -204.93466 350736 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" -205.9239 393712 -206.93173 349358 -207.02969 443681 -207.92081 146199 -208.02925 128263 -208.92889 189559 -213.88768 493086 -214.89575 107046 -215.88475 605512 -216.93446 410758 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" -217.8818 321834 -217.94228 112559 -218.93164 458068 -219.93948 108482 -220.92859 240590 -226.8954 2812339 -227.89825 233863 -228.89246 3665325 -229.94218 378791 -230.88948 2021842 -230.95006 155584 -231.93918 256320 -232.88649 543787 -232.94717 168917 -234.8407 2151432 -235.00449 332271 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" -235.84854 2125651 -236.01276 136399 -236.83769 3594746 -237.00156 195117 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" -237.84567 3432387 -238.83472 2621838 -238.84842 258488 -239.84264 2418048 -239.90321 133564 -240.83176 1006440 -240.91104 516662 -241.83975 721093 -242.90797 574578 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" -243.8365 125106 -243.91153 115580 -244.90506 305341 -247.84843 117566 -248.85622 185943 -249.84543 106213 -250.85336 350384 -252.8504 240115 -252.91081 1158163 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" -253.01346 261197 -254.90781 1260972 -255.91135 92264 -256.90485 614979 -258.90182 91318 -260.85617 270618 -261.86408 326484 -262.85312 553234 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" -263.86112 463060 -264.8501 473995 -264.86893 122586 -265.85849 307586 -266.8472 153524 -266.90778 294748 -266.92621 343180 "Theoretical m/z 266.930186, Mass diff 0.003 (0 ppm), Formula C10H7Cl4" -268.92362 287022 -268.97501 237254 -269.80924 4513440 -270.81238 233865 -270.9202 135969 -270.98093 444474 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" -271.02393 535681 -271.80621 9008834 -272.80939 448887 -272.97824 286940 "Theoretical m/z 272.977136, Mass diff -0.002 (0 ppm), Formula C10H13Cl4" -273.80325 7091239 -274.80643 272970 -275.80017 2746936 -276.80368 93854 -276.86893 138976 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" -277.79724 701726 -281.04755 1500184 -283.02686 507208 -294.95709 1397404 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" -295.96063 160819 -296.9541 1761755 -297.95718 197300 -298.95117 791013 -299.95477 110616 -300.94797 177077 -306.93881 90737 "Theoretical m/z 306.937605, Mass diff 0.001 (3.93 ppm), SMILES C1(=C(C2(C(CC)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C10H11Cl5+H]+, Rule of HR True" -306.95688 415186 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" -308.95401 434092 -310.95081 242213 -342.93308 269588 -344.92993 476246 -346.92682 300170 -494.81128 123007 "Theoretical m/z 494.813575, Mass diff 0.002 (0 ppm), Formula C14H12Cl9" -530.78851 91083 "Theoretical m/z 530.789686, Mass diff 0.001 (2.22 ppm), SMILES C2(=C(C3(C(CCC1CC(C(C1Cl)(Cl)Cl)Cl)CC2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C14H12Cl10+H]+, Rule of HR True" -532.78491 175109 -534.78272 118271 -566.76446 106623 -568.76202 131642 - -NAME: anti-Dechlorane plus -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3412.9 -PRECURSORMZ: 651.70978 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12Cl12 -INCHIKEY: UGQQAJOWXNCOPY-UHFFFAOYSA-N -INCHI: -SMILES: C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 162 -77.03762 347844 "Theoretical m/z 77.039125, Mass diff 0.001 (0 ppm), Formula C6H5" -79.05325 1325458 -80.06107 374488 -81.0689 279727 -82.94395 152131 -84.94102 134245 -85.10013 125367 -89.03748 100636 "Theoretical m/z 89.039125, Mass diff 0.001 (0 ppm), Formula C7H5" -91.05312 648316 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -93.06876 244077 "Theoretical m/z 93.070425, Mass diff 0.001 (0 ppm), Formula C7H9" -95.08437 126550 "Theoretical m/z 95.086075, Mass diff 0.001 (0 ppm), Formula C7H11" -96.99262 95086 -99.0217 102534 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -105.0686 213650 -106.94366 91896 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.08419 328065 -108.94075 123656 -113.03715 193478 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05278 158048 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.90443 233751 "Theoretical m/z 116.906558, Mass diff 0.002 (0 ppm), Formula CCl3" -118.90161 235708 -126.04479 125185 -132.92117 103522 -133.01184 178375 -136.00566 143049 -139.05254 124821 "Theoretical m/z 139.054775, Mass diff 0.002 (0 ppm), Formula C11H7" -140.90411 244075 "Theoretical m/z 140.906558, Mass diff 0.002 (0 ppm), Formula C3Cl3" -141.06815 92106 "Theoretical m/z 141.070425, Mass diff 0.002 (0 ppm), Formula C11H9" -142.90109 252899 -149.02142 325925 -149.04292 305770 -156.95854 145076 "Theoretical m/z 156.96118, Mass diff 0.002 (0 ppm), Formula C7H3Cl2" -158.95577 159958 "Theoretical m/z 158.953508, Mass diff -0.003 (0 ppm), Formula C4H6Cl3" -162.02097 167731 -164.94682 119738 -165.06766 246995 "Theoretical m/z 165.070425, Mass diff 0.002 (0 ppm), Formula C13H9" -166.90091 188480 "Theoretical m/z 166.898886, Mass diff -0.003 (0 ppm), Formula C2H3Cl4" -168.91664 106791 -169.96626 479280 -170.9742 142400 "Theoretical m/z 170.976831, Mass diff 0.002 (0 ppm), Formula C8H5Cl2" -171.96326 326462 -172.97116 135323 "Theoretical m/z 172.969158, Mass diff -0.003 (0 ppm), Formula C5H8Cl3" -175.14578 98639 -179.927 107977 -181.92421 156542 -182.97391 506534 "Theoretical m/z 182.976831, Mass diff 0.002 (0 ppm), Formula C9H5Cl2" -183.9773 154013 -184.97089 352798 "Theoretical m/z 184.969158, Mass diff -0.002 (0 ppm), Formula C6H8Cl3" -190.91922 207322 "Theoretical m/z 190.922208, Mass diff 0.002 (0 ppm), Formula C7H2Cl3" -190.99854 205997 -192.93492 433121 "Theoretical m/z 192.937858, Mass diff 0.002 (0 ppm), Formula C7H4Cl3" -192.97777 511636 -194.93176 296353 "Theoretical m/z 194.930186, Mass diff -0.002 (0 ppm), Formula C4H7Cl4" -194.99341 263939 -195.98161 258602 -197.97862 146582 -199.02829 178834 "Theoretical m/z 199.031453, Mass diff 0.003 (0 ppm), Formula C13H8Cl" -200.03633 107025 -200.88008 404969 -201.04401 130815 "Theoretical m/z 201.047103, Mass diff 0.003 (0 ppm), Formula C13H10Cl" -202.87701 526023 -203.9268 434921 -204.87412 257917 -204.93469 346863 "Theoretical m/z 204.937858, Mass diff 0.003 (0 ppm), Formula C8H4Cl3" -205.9238 376900 -206.9317 374107 -207.02968 621695 -207.92084 142270 -208.02925 122562 -208.92882 206765 -209.00891 159998 -213.88777 487101 -215.88478 608882 -216.93451 457963 "Theoretical m/z 216.937858, Mass diff 0.003 (0 ppm), Formula C9H4Cl3" -217.88193 291168 -218.93156 499607 -219.93947 117085 -220.9472 214597 -226.89539 1731947 -227.90356 187245 -228.89246 2259328 -229.89497 335505 -230.88946 1236422 -230.94992 144540 "Theoretical m/z 230.953508, Mass diff 0.003 (0 ppm), Formula C10H6Cl3" -231.93938 230110 -232.88649 221469 -232.94705 186628 -234.84068 2267362 -235.00474 322433 "Theoretical m/z 235.008131, Mass diff 0.003 (0 ppm), Formula C13H9Cl2" -235.84862 1894566 -236.01257 149491 -236.83772 3687928 -237.00146 195862 "Theoretical m/z 237.000458, Mass diff -0.002 (0 ppm), Formula C10H12Cl3" -237.84567 3221049 -238.0096 97380 -238.83473 2670109 -238.84862 313013 -238.89529 112884 "Theoretical m/z 238.898886, Mass diff 0.003 (0 ppm), Formula C8H3Cl4" -239.84265 2181064 -239.90288 124465 -240.83176 1030940 -240.91096 475960 -241.8396 655259 -241.90006 166718 -242.82887 125705 -242.90805 459309 "Theoretical m/z 242.906864, Mass diff -0.002 (0 ppm), Formula C5H8Cl5" -243.83705 104614 -244.90546 204262 -247.84843 97526 -248.85602 196358 -249.84528 196808 -250.85339 351505 -251.84242 120477 -252.85019 272259 -252.91083 843802 "Theoretical m/z 252.914536, Mass diff 0.003 (0 ppm), Formula C9H5Cl4" -253.01347 266356 -254.90776 848786 -256.90491 376110 -260.85608 240124 -261.86404 272058 -262.85318 370521 "Theoretical m/z 262.852241, Mass diff -0.001 (0 ppm), Formula C4H5Cl6" -263.86112 499178 -264.85037 360630 -264.91104 118661 "Theoretical m/z 264.914536, Mass diff 0.003 (0 ppm), Formula C10H5Cl4" -265.85803 314372 -266.90778 249484 -267.85495 95547 -268.92319 214220 "Theoretical m/z 268.92198, Mass diff 0.001 (4.5 ppm), SMILES CC1CC(C(C1(CCl)Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5+H]+, Rule of HR True" -268.97507 197394 -269.80924 4692542 -270.81259 254156 -270.96256 105335 "Theoretical m/z 270.961486, Mass diff -0.002 (0 ppm), Formula C10H11Cl4" -270.9808 446690 "Theoretical m/z 270.984808, Mass diff 0.003 (0 ppm), Formula C13H10Cl3" -271.0239 291444 -271.80618 9031055 -272.80939 444491 -272.97806 333790 "Theoretical m/z 272.977136, Mass diff -0.001 (0 ppm), Formula C10H13Cl4" -273.80325 7211486 -274.80667 380458 -274.8718 105023 -274.97507 101364 -275.8002 3072286 -276.8038 150698 -276.86902 181516 "Theoretical m/z 276.867891, Mass diff -0.002 (0 ppm), Formula C5H7Cl6" -277.79724 735910 -278.86505 106774 -279.79468 92880 -281.04755 279748 -292.94052 108740 "Theoretical m/z 292.945836, Mass diff 0.005 (0 ppm), Formula C12H9Cl4" -294.95715 804252 "Theoretical m/z 294.961486, Mass diff 0.004 (0 ppm), Formula C12H11Cl4" -296.9541 902866 -297.95718 100795 -298.95105 442892 -306.95685 488746 "Theoretical m/z 306.961486, Mass diff 0.004 (0 ppm), Formula C13H11Cl4" -308.95386 541435 -310.95138 244700 -328.91809 102305 -330.91412 145295 "Theoretical m/z 330.914841, Mass diff 0 (0 ppm), Formula C9H13Cl6" -342.9332 424572 -344.92999 603319 -346.92694 323697 -532.78455 135726 - -NAME: alpha-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1992.5 -PRECURSORMZ: 348.84259 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CC1C(CBr)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -71.08522 43169 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03825 326332 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 131477 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0539 1265664 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05727 138725 -80.91543 42965 -81.06956 205704 "Theoretical m/z 81.069878, Mass diff 0 (-3.92 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92323 30616 -84.09303 33375 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 75057 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -92.93308 29706 "Theoretical m/z 92.933437, Mass diff 0 (3.84 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -94.93102 30169 -95.04874 30190 -95.08513 40749 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05379 108740 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.93298 27951 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" -105.06944 2695383 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.0728 398661 -106.94859 77967 "Theoretical m/z 106.949085, Mass diff 0 (4.63 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 566915 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08842 54320 -108.94659 51947 -118.94859 90792 "Theoretical m/z 118.949083, Mass diff 0 (4.14 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94646 75813 -132.96419 42386 "Theoretical m/z 132.964731, Mass diff 0.001 (4.07 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -134.96214 30171 -144.9641 39749 "Theoretical m/z 144.964736, Mass diff 0.001 (4.39 ppm), SMILES CC(C)C(C)Br, Annotation [C5H11Br-5H]+, Rule of HR True" -146.9621 38228 -156.96394 37609 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96191 48936 -184.99512 1252858 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.99846 116161 -186.99306 1321577 -187.99646 113133 -189.00867 98235 -207.03143 29632 -264.92108 773799 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -265.92395 62301 -266.91901 1507139 -267.922 124017 -268.91693 745628 -269.92014 63252 - -NAME: beta-1,2-Dibromo-4-(1,2-dibromoethyl)cyclohexane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2006.1 -PRECURSORMZ: 342.99554 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: PQRRSJBLKOPVJV-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CC1C(CBr)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -70.0774 91262 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 64765 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03824 309442 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 121541 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 1208354 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92528 29496 -80.05721 121224 -80.91542 28784 -81.06955 202344 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92324 37704 -84.09302 73523 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 144133 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -94.93102 28288 -95.04875 25405 -95.08511 33222 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -99.11639 29074 -103.05377 92315 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0616 33932 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.93298 28349 "Theoretical m/z 104.933435, Mass diff 0 (4.33 ppm), SMILES CCBr, Annotation [C2H5Br-3H]+, Rule of HR True" -105.06943 2526422 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07278 369887 -106.9486 72553 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 525094 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08836 45448 -108.94653 44281 -118.94856 87723 "Theoretical m/z 118.949083, Mass diff 0.001 (4.39 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94649 75654 -132.96416 44573 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -144.96396 42044 -146.96194 40152 -156.96402 38725 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96194 51719 -184.99512 1152243 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.99846 109749 -186.99306 1226854 -187.99638 109683 -189.00874 93079 -264.92108 751806 "Theoretical m/z 264.922204, Mass diff 0.001 (4.24 ppm), SMILES CCC1CCC(C(C1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -265.92377 59898 -266.91898 1452633 -267.92191 121757 -268.91693 717188 -269.91977 62485 - -NAME: 1,2,5,6-Tetrabromocyclooctane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2074.8 -PRECURSORMZ: 415.03531 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H12Br4 -INCHIKEY: RZLXIANUDLLFHN-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(CCC(C1Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -70.07742 53827 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -77.03824 539150 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 229130 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 2775783 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05724 246002 -80.91541 49969 -81.92322 45662 -84.09302 47339 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 129307 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -92.93307 51698 "Theoretical m/z 92.933437, Mass diff 0 (3.95 ppm), SMILES CBr, Annotation [CH3Br-H]+, Rule of HR True" -94.93097 49008 -95.04876 66095 -95.08513 81434 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.0538 208651 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06158 49923 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06944 4438127 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07724 784042 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" -106.9486 82869 "Theoretical m/z 106.949085, Mass diff 0 (4.53 ppm), SMILES CCBr, Annotation [C2H5Br-H]+, Rule of HR True" -107.08505 562594 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08843 50714 -108.94661 52005 -118.94855 272922 "Theoretical m/z 118.949083, Mass diff 0.001 (4.48 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94649 240374 -132.96416 111210 "Theoretical m/z 132.964731, Mass diff 0.001 (4.29 ppm), SMILES CCC(C)Br, Annotation [C4H9Br-3H]+, Rule of HR True" -134.96211 63073 -144.96405 94596 "Theoretical m/z 144.964736, Mass diff 0.001 (4.73 ppm), SMILES CCC(CC)Br, Annotation [C5H11Br-5H]+, Rule of HR True" -146.96196 78765 -156.964 221765 "Theoretical m/z 156.965287, Mass diff 0.001 (0 ppm), Formula C6H6Br" -158.96191 271160 -160.97751 49477 -184.99512 1356464 "Theoretical m/z 184.996587, Mass diff 0.001 (0 ppm), Formula C8H10Br" -185.9985 131111 -186.99303 1372720 -187.99631 129100 -264.92105 500790 "Theoretical m/z 264.922204, Mass diff 0.001 (4.36 ppm), SMILES C1CCCC(C(CC1)Br)Br, Annotation [C8H14Br2-3H]+, Rule of HR True" -266.91901 984060 -267.92178 80651 -268.9169 486067 -344.84644 52034 -346.84457 158230 -348.84253 163181 -350.84058 54785 - -NAME: 1,1-Dibromo-2,3,3,4,4,5-hexachloro-2-cyclopenta-2,4-dien-1-ylcyclooctane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2836.8 -PRECURSORMZ: 539.73718 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12Br2Cl6 -INCHIKEY: OZQOUGTVRWVFRK-UHFFFAOYSA-N -INCHI: -SMILES: C1CC(C(C(C(C(C1)(Br)Br)(C2C=CC=C2)Cl)(Cl)Cl)(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 267 -70.0775 36843 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08532 32652 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.98374 33115 "Theoretical m/z 72.983954, Mass diff 0 (2.94 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -75.02275 69263 "Theoretical m/z 75.022925, Mass diff 0 (2.34 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-5H]+, Rule of HR True" -77.03835 427388 "Theoretical m/z 77.038575, Mass diff 0 (2.93 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-3H]+, Rule of HR True" -78.0462 111060 "Theoretical m/z 78.046401, Mass diff 0 (2.57 ppm), SMILES C=1C=CC(C=1)C, Annotation [C6H8-2H]+, Rule of HR False" -78.91756 48710 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" -79.92537 51239 -80.04916 227324 -80.91553 45362 -81.92333 66890 -82.53448 29250 -82.9447 76448 "Theoretical m/z 82.94498, Mass diff 0 (3.38 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -84.94186 101152 -84.9837 47723 "Theoretical m/z 84.983954, Mass diff 0 (2.99 ppm), SMILES C=CCCCl, Annotation [C4H7Cl-5H]+, Rule of HR True" -85.10091 82335 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01479 29796 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02267 51688 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03828 58855 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05396 2553510 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06178 872105 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06964 329061 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04106 30918 -94.96801 45447 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.04888 72053 -95.08527 109874 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -95.93898 26730 -96.03353 53578 -96.09306 26749 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -96.98368 86875 "Theoretical m/z 96.983952, Mass diff 0 (2.81 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-7H]+, Rule of HR True" -98.0148 53950 -99.02273 94866 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.51489 27352 -101.01502 108633 "Theoretical m/z 101.015252, Mass diff 0 (2.3 ppm), SMILES C(=CCCCl)C, Annotation [C5H9Cl-3H]+, Rule of HR True" -103.05392 74230 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06959 759395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07291 97504 -106.94456 79122 "Theoretical m/z 106.944984, Mass diff 0 (3.96 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" -107.08519 2636314 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -107.97576 34932 -108.08855 246961 -108.98357 125758 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -113.01496 144970 "Theoretical m/z 113.015255, Mass diff 0 (2.61 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl-H]+, Rule of HR True" -114.02268 43741 -115.0305 80998 "Theoretical m/z 115.030905, Mass diff 0 (3.52 ppm), SMILES C=1C=CC(C=1)CCl, Annotation [C6H7Cl+H]+, Rule of HR True" -115.05387 126227 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90561 111953 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -118.90268 202089 -118.94866 62720 "Theoretical m/z 118.949083, Mass diff 0 (3.55 ppm), SMILES CCCBr, Annotation [C3H7Br-3H]+, Rule of HR True" -120.94662 153307 -122.99916 52323 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01475 70793 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04592 69934 -127.03049 92006 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" -129.06941 32484 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.93674 40430 -131.93378 33845 -132.9836 115633 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.01308 137577 -134.95721 61960 -136.00702 60089 -137.00795 28849 -138.04616 43594 -139.05373 110050 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.90547 123920 "Theoretical m/z 140.906005, Mass diff 0.001 (3.8 ppm), SMILES CC(C(Cl)Cl)Cl, Annotation [C3H5Cl3-5H]+, Rule of HR True" -141.04607 212237 "Theoretical m/z 141.047103, Mass diff 0 (0 ppm), Formula C8H10Cl" -142.90256 121215 -143.04318 69644 -144.89961 93103 -144.96429 53550 "Theoretical m/z 144.965287, Mass diff 0 (0 ppm), Formula C5H6Br" -146.96222 54476 -146.99898 97686 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -148.0069 62154 -149.02277 143024 -151.02356 42398 -152.06151 44444 -152.93275 29199 "Theoretical m/z 152.933987, Mass diff 0.001 (0 ppm), Formula C6H2Br" -153.0692 31036 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -156.96002 100112 "Theoretical m/z 156.960631, Mass diff 0.001 (3.9 ppm), SMILES C=1C=CC(C=1)CC(Cl)Cl, Annotation [C7H8Cl2-5H]+, Rule of HR True" -158.95705 129654 -160.00697 46709 -160.97267 67779 -162.02249 85117 -163.05374 60770 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.01944 40988 -164.9054 67038 "Theoretical m/z 164.90601, Mass diff 0.001 (3.7 ppm), SMILES C=CCC(C(Cl)Cl)Cl, Annotation [C5H7Cl3-7H]+, Rule of HR True" -165.06926 183442 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0771 56923 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" -166.90212 93787 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.89944 76927 -168.95985 59125 "Theoretical m/z 168.96118, Mass diff 0.001 (0 ppm), Formula C8H3Cl2" -169.96779 241162 -170.97563 74174 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -171.96489 146480 -173.01459 126768 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -175.03029 56987 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" -179.92876 47087 -180.96027 34798 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.92563 67001 -182.97557 236746 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96506 28644 -183.9789 91760 -184.97261 273702 "Theoretical m/z 184.972715, Mass diff 0 (0.57 ppm), SMILES C(CCCl)CCBr, Annotation [C5H10BrCl+H]+, Rule of HR True" -186.02245 49662 -187.01099 462033 "Theoretical m/z 187.012237, Mass diff 0.001 (0 ppm), Formula C8H12Br" -188.01437 43471 -189.00894 348830 -190.921 139742 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -191.00032 27786 -191.92879 41434 -192.91803 245041 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.97958 264705 -193.9259 69167 -194.93375 169704 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" -195.98338 169587 -196.97478 68272 "Theoretical m/z 196.973265, Mass diff -0.002 (0 ppm), Formula C6H11BrCl" -197.98032 83034 -199.03012 171740 "Theoretical m/z 199.031453, Mass diff 0.001 (0 ppm), Formula C13H8Cl" -200.03801 121944 -200.8819 80921 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" -201.04575 132445 "Theoretical m/z 201.047103, Mass diff 0.001 (0 ppm), Formula C13H10Cl" -202.07696 38945 -202.87907 103912 -203.92883 159649 -204.87607 48715 -204.93671 203731 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92575 198363 -206.9337 207046 -207.03166 117318 -207.92288 77467 -208.03075 43057 -208.93082 102328 -208.99115 180128 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.01091 191665 -213.88969 157851 -214.89766 39351 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.8868 220051 -216.93651 231415 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88388 109576 -217.94455 70213 -218.93362 218595 -219.94173 71412 -220.9723 192485 "Theoretical m/z 220.972715, Mass diff 0 (1.88 ppm), SMILES C=1C=CC(C=1)C(C(C)Br)Cl, Annotation [C8H10BrCl+H]+, Rule of HR True" -222.96967 128059 -224.967 29715 -225.88982 36252 -226.89752 473594 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88655 89461 -228.89462 605177 -229.90244 93816 -229.94438 248027 -230.89171 424693 -230.95261 120072 -231.94136 180318 -232.84125 72774 "Theoretical m/z 232.836827, Mass diff -0.005 (0 ppm), Formula C3H4Br2Cl" -232.94958 146792 "Theoretical m/z 232.949943, Mass diff 0 (0 ppm), Formula C6H12BrCl2" -233.93855 50474 -233.99902 43540 -234.84305 759836 "Theoretical m/z 234.843709, Mass diff 0.001 (2.81 ppm), SMILES CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C5H7Cl5-7H]+, Rule of HR True" -234.98848 59326 "Theoretical m/z 234.988371, Mass diff 0 (0.46 ppm), SMILES C=1C=CC(C=1)C(C(CC)Br)Cl, Annotation [C9H12BrCl+H]+, Rule of HR True" -235.00684 343889 "Theoretical m/z 235.008131, Mass diff 0.001 (0 ppm), Formula C13H9Cl2" -235.85083 64156 -236.01477 226605 -236.83997 1263456 -237.00406 233045 "Theoretical m/z 237.000458, Mass diff -0.004 (0 ppm), Formula C10H12Cl3" -237.84889 147159 -238.0123 130430 -238.83699 851043 -238.89758 71132 "Theoretical m/z 238.898345, Mass diff 0.001 (3.2 ppm), SMILES C=1C=CC(C=1)CC(C(Cl)Cl)(Cl)Cl, Annotation [C8H8Cl4-5H]+, Rule of HR True" -239.00136 34895 -239.84601 106924 -239.90523 167667 -240.83402 285984 -240.89476 141966 -241.90247 93505 -242.83102 44204 -242.91054 123838 -242.95207 203447 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.89954 48646 -244.94934 127488 -246.94634 45550 -247.85057 39658 -248.85875 81182 "Theoretical m/z 248.859359, Mass diff 0.001 (2.45 ppm), SMILES C=CCC(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" -249.84793 69206 -250.85568 184120 -251.84511 57940 -252.8526 137084 -252.91312 405592 "Theoretical m/z 252.914536, Mass diff 0.001 (0 ppm), Formula C9H5Cl4" -253.91583 29826 -254.8497 53400 -254.91011 399724 -255.91362 30034 -256.9072 208979 -256.96765 31295 "Theoretical m/z 256.969158, Mass diff 0.001 (0 ppm), Formula C12H8Cl3" -257.9758 53110 -258.90408 34470 -258.98422 85188 "Theoretical m/z 258.984808, Mass diff 0 (0 ppm), Formula C12H10Cl3" -259.97247 52647 -260.85895 135394 -260.98096 68595 "Theoretical m/z 260.977136, Mass diff -0.004 (0 ppm), Formula C9H13Cl4" -261.86645 451384 -262.85608 254253 -263.8635 747517 -264.85291 342079 -264.91351 202925 "Theoretical m/z 264.914536, Mass diff 0 (0 ppm), Formula C10H5Cl4" -265.86054 910978 -265.92917 438229 -266.84967 71498 -266.91016 225231 "Theoretical m/z 266.910414, Mass diff 0 (0.95 ppm), SMILES C(CCBr)CC(C(Cl)Cl)Cl, Annotation [C6H10BrCl3+H]+, Rule of HR True" -267.8577 160113 -267.92709 933010 -268.90714 177334 -268.96771 86893 "Theoretical m/z 268.969158, Mass diff 0.001 (0 ppm), Formula C13H8Cl3" -269.81177 625802 -269.92511 391285 -269.97617 38035 -270.81497 29073 -270.96533 99944 "Theoretical m/z 270.961486, Mass diff -0.004 (0 ppm), Formula C10H11Cl4" -270.98346 449197 "Theoretical m/z 270.984808, Mass diff 0.001 (0 ppm), Formula C13H10Cl3" -271.80878 1118664 -271.97348 87661 -272.81232 56208 -272.98047 373007 "Theoretical m/z 272.977136, Mass diff -0.004 (0 ppm), Formula C10H13Cl4" -273.80585 887189 -273.9826 49436 -274.8096 49989 -274.87405 46877 "Theoretical m/z 274.875024, Mass diff 0.001 (3.54 ppm), SMILES C=1C=CC(C=1)C(C(C(Cl)Cl)(Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -274.97748 128652 -275.80273 377753 -276.87128 84221 -277.79987 91125 -278.86856 116857 -278.92844 68666 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -280.92572 51878 "Theoretical m/z 280.926621, Mass diff 0 (0 ppm), Formula C7H13BrCl3" -281.05017 65452 -292.94409 44934 -294.94134 54741 "Theoretical m/z 294.938164, Mass diff -0.004 (0 ppm), Formula C9H12Cl5" -295.82727 38147 -296.93814 31324 -297.82434 58844 -299.82126 57299 -300.88934 26982 "Theoretical m/z 300.890655, Mass diff 0.001 (4.37 ppm), SMILES C=1C=CC(C=1)CC(C(C(C)Cl)(Cl)Cl)(Cl)Cl, Annotation [C10H11Cl5-5H]+, Rule of HR True" -301.88757 43076 -302.88663 49456 -304.8833 48454 -304.94403 55873 "Theoretical m/z 304.945836, Mass diff 0.001 (0 ppm), Formula C13H9Cl4" -306.95981 331356 "Theoretical m/z 306.961486, Mass diff 0.001 (0 ppm), Formula C13H11Cl4" -307.96332 56235 -308.95691 387707 -309.96011 62206 -310.95407 151666 -312.95074 37113 -342.93622 326375 "Theoretical m/z 342.938164, Mass diff 0.001 (0 ppm), Formula C13H12Cl5" -343.93945 46096 -344.93323 482038 -345.93668 80913 -346.93033 287367 -347.93393 46160 -348.92718 89788 -372.87015 84572 -374.86771 177168 "Theoretical m/z 374.864326, Mass diff -0.004 (0 ppm), Formula C9H13BrCl5" -376.86475 152337 -378.86203 72123 -386.86743 27451 "Theoretical m/z 386.867872, Mass diff 0 (1.14 ppm), SMILES CCCC(C(C(C)C)(C(Cl)Cl)Cl)(Br)Br, Annotation [C9H15Br2Cl3+H]+, Rule of HR True" -537.7392 37666 -539.73718 57277 -541.73444 57903 - - -NAME: alpha-Amylcinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1651.2 -PRECURSORMZ: 201.12714 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18O -INCHIKEY: HMKKIXGYKWDQSV-UHFFFAOYSA-N -INCHI: -SMILES: CCCCCC(=CC1=CC=CC=C1)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -76.03072 52184 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 237435 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 269347 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04162 322889 -81.06986 96164 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.04129 470694 -83.04909 224688 "Theoretical m/z 83.049144, Mass diff 0 (0.65 ppm), SMILES *C=C(C=O)CC*, Annotation [C5H8O-H]+, Rule of HR True" -89.03854 273491 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0542 2439598 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05755 267480 -95.04912 185169 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.04432 71905 -102.04636 147019 "Theoretical m/z 102.046401, Mass diff 0 (0.4 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05418 251355 "Theoretical m/z 103.054226, Mass diff 0 (0.44 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06201 245973 "Theoretical m/z 104.062051, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06987 275659 "Theoretical m/z 105.069876, Mass diff 0 (0.05 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -107.04907 71291 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05417 3729289 "Theoretical m/z 115.054223, Mass diff 0 (0.46 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.06198 1003159 "Theoretical m/z 116.062048, Mass diff 0 (0.59 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" -117.06976 2458166 "Theoretical m/z 117.069873, Mass diff 0 (0.97 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.07312 318384 -127.05413 87884 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06198 789912 "Theoretical m/z 128.062054, Mass diff 0 (0.58 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" -129.06976 4206596 "Theoretical m/z 129.069879, Mass diff 0 (0.92 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" -130.0732 621025 -131.08545 1426475 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" -132.05685 201818 "Theoretical m/z 132.056962, Mass diff 0 (0.85 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" -133.06471 54567 "Theoretical m/z 133.064787, Mass diff 0 (0.58 ppm), SMILES *C(C=O)=CC=1C=CC=CC1, Annotation [C9H8O+H]+, Rule of HR True" -141.06976 717743 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07761 200722 -143.08546 165537 "Theoretical m/z 143.085519, Mass diff 0 (0.41 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -144.05685 95691 -145.06467 1596715 "Theoretical m/z 145.064792, Mass diff 0 (0.84 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" -146.06801 238197 -153.0697 79985 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07748 44508 -155.0602 356166 -156.06799 109036 -157.06455 48628 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07242 259738 -159.08023 275143 "Theoretical m/z 159.080448, Mass diff 0 (1.37 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" -160.0836 54418 -169.101 78736 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -173.09592 223188 "Theoretical m/z 173.096088, Mass diff 0 (0.97 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" -174.10361 204174 -185.13223 116232 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" -187.11157 46724 "Theoretical m/z 187.111744, Mass diff 0 (0.93 ppm), SMILES *CCCCC(C=O)=CC=1C=CC=CC1, Annotation [C13H16O-H]+, Rule of HR True" -215.14287 953431 -216.15074 356903 -217.15408 48402 - -NAME: trans-Cinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1278.1 -PRECURSORMZ: 132.05693 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H8O -INCHIKEY: KJPRLNWUNMBNBZ-QPJJXVBHSA-N -INCHI: -SMILES: C1=CC=C(C=C1)/C=C/C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -74.0151 319192 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 219907 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03078 283761 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 2096450 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 2417510 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04165 213600 -91.05426 155223 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -95.04917 421914 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04643 856871 "Theoretical m/z 102.046401, Mass diff 0 (0.29 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05422 4374351 "Theoretical m/z 103.054226, Mass diff 0 (0.05 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06204 1183120 "Theoretical m/z 104.062051, Mass diff 0 (0.1 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.04474 177273 -131.04913 13156546 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05693 2373192 "Theoretical m/z 132.056962, Mass diff 0 (0.24 ppm), SMILES O=CC=CC=1C=CC=CC1, Annotation [C9H8O]+, Rule of HR False" -133.06024 161844 - -NAME: Citral (Geranial) -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1268 -PRECURSORMZ: 152.11948 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H16O -INCHIKEY: WTEVQBCEXWBHNA-JXMROGBWSA-N -INCHI: -SMILES: CC(=CCCC(=CC=O)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -70.07774 22907 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *CC=C(C)C, Annotation [C5H10]+, Rule of HR False" -73.04683 18183 -77.0386 146231 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0339 76701 -79.04166 781736 -80.04497 106210 -81.06988 384283 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.04131 104698 -83.04914 868105 "Theoretical m/z 83.049144, Mass diff 0 (0.05 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O-H]+, Rule of HR True" -84.05699 527779 "Theoretical m/z 84.056969, Mass diff 0 (0.25 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" -85.0648 58647 "Theoretical m/z 85.064794, Mass diff 0 (0.07 ppm), SMILES *CC(=CC=O)C, Annotation [C5H8O+H]+, Rule of HR True" -89.03861 10663 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05426 350990 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06206 63025 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06995 58685 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07774 450576 "Theoretical m/z 94.077702, Mass diff 0 (0.41 ppm), SMILES *C(=CCCC(*)(*)C)C, Annotation [C7H14-4H]+, Rule of HR False" -95.04917 323876 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.0444 34260 -97.06483 23061 "Theoretical m/z 97.064789, Mass diff 0 (0.42 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -98.07259 16502 -103.05424 26470 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 73591 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07774 20220 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-4H]+, Rule of HR False" -107.08553 74783 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-3H]+, Rule of HR True" -108.09333 47734 "Theoretical m/z 108.093352, Mass diff 0 (0.2 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-2H]+, Rule of HR False" -109.06483 200756 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -109.10121 423712 "Theoretical m/z 109.101177, Mass diff 0 (0.3 ppm), SMILES *C=C(C)CCC=C(*)C, Annotation [C8H14-H]+, Rule of HR True" -110.07262 101406 "Theoretical m/z 110.072615, Mass diff 0 (0.04 ppm), SMILES *C(*)CCC(=CC=O)C, Annotation [C7H12O-2H]+, Rule of HR False" -115.05421 39126 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06987 37851 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08555 224629 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08888 37559 -121.10118 56239 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.09652 9432 -123.11681 421680 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C=C(C)CCC=C(C)C, Annotation [C9H16-H]+, Rule of HR True" -124.11208 50388 -132.09335 11128 "Theoretical m/z 132.0939, Mass diff 0 (0 ppm), Formula C10H12" -134.10899 21342 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" -135.06247 16363 -135.08041 12605 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -137.09608 667918 "Theoretical m/z 137.096088, Mass diff 0 (0.06 ppm), SMILES *C(=CCCC(=CC=O)C)C, Annotation [C9H14O-H]+, Rule of HR True" -138.09943 64412 -147.06554 8853 -152.11948 33100 "Theoretical m/z 152.119569, Mass diff 0 (0.58 ppm), SMILES O=CC=C(C)CCC=C(C)C, Annotation [C10H16O]+, Rule of HR False" -211.06044 13594 - -NAME: 1-Fluronaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1196.4 -PRECURSORMZ: 146.0526 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7F -INCHIKEY: CWLKTJOTWITYSI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC=C2F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -74.01511 47356 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.0104 23523 -83.04916 37229 -87.02294 20812 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.04138 27135 -98.01518 33085 -99.02298 70039 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.0308 22621 -120.03701 145741 -125.03863 100087 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04644 163768 -144.03697 58222 -145.04477 45990 "Theoretical m/z 145.045353, Mass diff 0 (0 ppm), Formula C10H6F" -146.0526 1698266 "Theoretical m/z 146.052628, Mass diff 0 (0.19 ppm), SMILES FC1=CC=CC=2C=CC=CC12, Annotation [C10H7F]+, Rule of HR False" -147.05591 185764 -163.05527 19250 -173.05096 52889 - -NAME: alpha-Hexylcinnamaldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1751.1 -PRECURSORMZ: 207.03215 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H20O -INCHIKEY: GUUHFMWKWLOQMM-NTCAYCPXSA-N -INCHI: -SMILES: CCCCCCC(=CC1=CC=CC=C1)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -70.0777 71050 "Theoretical m/z 70.077704, Mass diff 0 (0.06 ppm), SMILES *CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08553 106164 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" -75.02295 68626 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03075 69395 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03858 390154 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 325538 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -85.1012 65244 "Theoretical m/z 85.101177, Mass diff 0 (0.27 ppm), SMILES *CCCCCC, Annotation [C6H14-H]+, Rule of HR True" -89.0386 514925 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 3799280 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.05759 284144 -95.04917 282870 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 205836 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05424 320742 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06205 306758 "Theoretical m/z 104.062051, Mass diff 0 (0.01 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06992 309477 "Theoretical m/z 105.069876, Mass diff 0 (0.42 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -109.10123 71760 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C=C(*)CCCCCC, Annotation [C8H16-3H]+, Rule of HR True" -111.08046 187832 "Theoretical m/z 111.08044, Mass diff 0 (0.18 ppm), SMILES *C=C(C=O)CCCC*, Annotation [C7H12O-H]+, Rule of HR True" -115.05423 6172663 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.06204 1313916 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-2H]+, Rule of HR False" -117.06983 3595885 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.07319 472458 -124.08831 92323 "Theoretical m/z 124.088263, Mass diff 0 (0.38 ppm), SMILES *C=C(C=O)CCCCC*, Annotation [C8H14O-2H]+, Rule of HR False" -126.04643 70052 -127.05421 163374 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06204 1131265 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-4H]+, Rule of HR False" -129.05774 93750 -129.06984 6320722 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-3H]+, Rule of HR True" -130.07327 792934 -131.08553 2114886 "Theoretical m/z 131.085529, Mass diff 0 (0.01 ppm), SMILES *C(=CC=1C=CC=CC1)CC*, Annotation [C10H12-H]+, Rule of HR True" -132.08888 238271 -135.08054 78133 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -141.06984 1077844 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07764 263936 -143.08553 208280 "Theoretical m/z 143.085519, Mass diff 0 (0.08 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -144.0569 106547 -145.06474 2593633 "Theoretical m/z 145.064792, Mass diff 0 (0.36 ppm), SMILES *CC(C=O)=CC=1C=CC=CC1, Annotation [C10H10O-H]+, Rule of HR True" -146.06805 341520 -153.06976 100850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07752 68646 -155.06029 658298 -158.07253 353434 -159.08031 328035 "Theoretical m/z 159.080448, Mass diff 0 (0.87 ppm), SMILES *CCC(C=O)=CC=1C=CC=CC1, Annotation [C11H12O-H]+, Rule of HR True" -171.11671 221580 "Theoretical m/z 171.11683, Mass diff 0 (0.7 ppm), SMILES *C(=CC=1C=CC=CC1)CCCCC*, Annotation [C13H18-3H]+, Rule of HR True" -173.09599 659898 "Theoretical m/z 173.096088, Mass diff 0 (0.57 ppm), SMILES *CCCC(C=O)=CC=1C=CC=CC1, Annotation [C12H14O-H]+, Rule of HR True" -174.09932 130567 -201.12727 1646743 "Theoretical m/z 201.127399, Mass diff 0 (0.64 ppm), SMILES *CCCCCC(C=O)=CC=1C=CC=CC1, Annotation [C14H18O-H]+, Rule of HR True" -202.1351 576546 - -NAME: Lilial -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1532 -PRECURSORMZ: 204.15082 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20O -INCHIKEY: SDQFDHOLCGWZPU-UHFFFAOYSA-N -INCHI: -SMILES: CC(CC1=CC=C(C=C1)C(C)(C)C)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -78.03388 154349 -79.04167 251479 -89.0386 140983 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2118266 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05762 286363 -102.04646 68672 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05425 66944 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06208 140917 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 933007 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07327 87756 -107.08556 85897 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05425 1399935 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 452050 "Theoretical m/z 116.062054, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06988 1950138 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07324 206990 -119.08554 1592499 "Theoretical m/z 119.085529, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(C=C1)CC(*)C, Annotation [C9H12-H]+, Rule of HR True" -120.08889 165889 -128.06207 537574 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0699 170276 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07776 1207836 -131.08554 3760584 "Theoretical m/z 131.085519, Mass diff 0 (0.16 ppm), SMILES *CC1=CC=C(C=C1)C(*)(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09335 977824 "Theoretical m/z 132.093344, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -133.10117 390893 "Theoretical m/z 133.101169, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" -134.10896 71281 "Theoretical m/z 134.108994, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14]+, Rule of HR False" -141.06981 83260 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.08551 192670 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.10117 530021 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.08041 659760 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1)CC(C=O)C, Annotation [C10H12O-H]+, Rule of HR True" -147.11678 2353890 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES *CC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.08821 768461 -149.09151 61470 -155.06029 67088 -159.11676 135077 "Theoretical m/z 159.11683, Mass diff 0 (0.44 ppm), SMILES *C(*)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C12H18-3H]+, Rule of HR True" -161.09602 343616 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -171.11678 110543 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" -189.12727 5637073 "Theoretical m/z 189.127399, Mass diff 0 (0.68 ppm), SMILES *C(C=O)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C13H18O-H]+, Rule of HR True" -190.13058 767210 -204.15082 284855 "Theoretical m/z 204.150864, Mass diff 0 (0.22 ppm), SMILES O=CC(C)CC1=CC=C(C=C1)C(C)(C)C, Annotation [C14H20O]+, Rule of HR False" - -NAME: alpha-Amylcinnamyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1688.8 -PRECURSORMZ: 204.151 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20O -INCHIKEY: LIPHCKNQPJXUQF-KAMYIIQDSA-N -INCHI: -SMILES: CCCCC/C(=C/C1=CC=CC=C1)/CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -71.08553 70350 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES *CCCCC, Annotation [C5H12-H]+, Rule of HR True" -77.03858 228470 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.03387 257695 -79.04166 163273 -80.04499 67551 -81.0699 130664 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.0386 222501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05425 2887012 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06206 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06991 67443 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" -95.08556 120275 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C=C(*)CCCCC, Annotation [C7H14-3H]+, Rule of HR True" -99.08048 49533 "Theoretical m/z 99.080444, Mass diff 0 (0.36 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -102.04644 92350 "Theoretical m/z 102.046401, Mass diff 0 (0.39 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05424 230299 "Theoretical m/z 103.054226, Mass diff 0 (0.14 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.06206 551840 "Theoretical m/z 104.062051, Mass diff 0 (0.09 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" -105.06991 1202464 "Theoretical m/z 105.069876, Mass diff 0 (0.33 ppm), SMILES *C(*)=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -106.07325 42231 -115.05423 3189826 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-3H]+, Rule of HR True" -116.05758 546671 -117.06985 1273655 "Theoretical m/z 117.069873, Mass diff 0 (0.2 ppm), SMILES *C(=CC=1C=CC=CC1)C*, Annotation [C9H10-H]+, Rule of HR True" -118.0732 135623 -120.05696 57230 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -126.04642 36311 -127.05423 71447 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06204 1185568 "Theoretical m/z 128.062054, Mass diff 0 (0.11 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-4H]+, Rule of HR False" -129.06984 1975377 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-3H]+, Rule of HR True" -130.07771 1343488 -131.08551 388971 "Theoretical m/z 131.085529, Mass diff 0 (0.14 ppm), SMILES *CC(=CC=1C=CC=CC1)C*, Annotation [C10H12-H]+, Rule of HR True" -132.08893 48002 -133.06477 1848389 "Theoretical m/z 133.064792, Mass diff 0 (0.17 ppm), SMILES *C(=CC=1C=CC=CC1)CO, Annotation [C9H10O-H]+, Rule of HR True" -134.06813 197781 -141.06985 117523 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07768 55761 -143.08551 176709 "Theoretical m/z 143.085519, Mass diff 0 (0.06 ppm), SMILES *C(=CC=1C=CC=CC1)CCC*, Annotation [C11H14-3H]+, Rule of HR True" -145.06473 217930 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -147.0804 60723 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES *CC(=CC=1C=CC=CC1)CO, Annotation [C10H12O-H]+, Rule of HR True" -148.08818 144763 -149.0448 41347 -155.06029 85761 -201.12726 43998 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" - -NAME: Eugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1355.6 -PRECURSORMZ: 164.08314 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: RRAFCDWBNXTKKO-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=CC(=C1)CC=C)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -73.04684 104731 -74.01512 83170 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" -77.03862 1711648 "Theoretical m/z 77.038578, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -78.0339 666443 -79.04168 851778 -80.04501 69470 -81.06992 144722 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03862 225808 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2506040 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" -92.05762 116217 -93.06995 519764 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8+H]+, Rule of HR True" -94.04137 574987 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04918 365796 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04644 235889 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" -103.05425 2910824 "Theoretical m/z 103.054223, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" -104.06207 1594840 "Theoretical m/z 104.062048, Mass diff 0 (0.21 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" -105.06992 1088335 "Theoretical m/z 105.069873, Mass diff 0 (0.44 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" -106.07324 80955 -107.04917 358282 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.06486 79400 "Theoretical m/z 109.064794, Mass diff 0 (0.6 ppm), SMILES *C1=CC(=CC=C1O)C*, Annotation [C7H8O+H]+, Rule of HR True" -115.05427 364915 "Theoretical m/z 115.054223, Mass diff 0 (0.41 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" -117.06991 68239 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" -119.04916 147697 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" -121.0648 1762113 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" -122.03623 737520 "Theoretical m/z 122.036231, Mass diff 0 (0 ppm), SMILES *C1=CC=C(O)C(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" -123.03961 69167 -131.04918 2837033 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05699 1599668 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06479 1647019 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1O)CC=C, Annotation [C9H10O-H]+, Rule of HR True" -134.06818 159461 -135.04404 150539 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *OC1=CC(=CC=C1O)CC(*)*, Annotation [C8H10O2-3H]+, Rule of HR True" -137.05971 1138465 "Theoretical m/z 137.059711, Mass diff 0 (0.01 ppm), SMILES *CC1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" -138.06299 100032 -147.08041 450573 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" -149.05968 2542464 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES *OC1=CC(=CC=C1O)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" -150.063 204780 -163.07529 188031 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.08314 6569096 "Theoretical m/z 164.083176, Mass diff 0 (0.22 ppm), SMILES OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2]+, Rule of HR False" -165.08649 579423 -209.01157 67793 -281.05102 109921 -285.00967 82918 -324.98636 73434 -355.06976 123911 -357.06644 95245 - -NAME: Isoeugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1452.1 -PRECURSORMZ: 164.08308 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: BJIOGJUNALELMI-ONEGZZNKSA-N -INCHI: -SMILES: CC=CC1=CC(=C(C=C1)O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -75.02295 139431 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.01818 37425 -77.03858 475441 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" -79.04166 404963 -81.06994 55579 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.00729 80657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10113 42873 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01516 34483 "Theoretical m/z 86.0151, Mass diff 0 (0.69 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-6H]+, Rule of HR False" -89.03856 63996 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" -91.05426 731806 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8-H]+, Rule of HR True" -92.05756 72370 -93.06995 162557 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=C(C=C1*)C(*)*, Annotation [C7H8+H]+, Rule of HR True" -95.0492 90439 "Theoretical m/z 95.049141, Mass diff 0 (0.62 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.04438 205558 -97.04773 24818 -98.09651 84936 -103.04166 865621 -104.04948 342171 -105.04475 271049 -106.02885 67166 -107.04922 103264 "Theoretical m/z 107.049141, Mass diff 0 (0.74 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05423 106379 "Theoretical m/z 115.054223, Mass diff 0 (0.06 ppm), SMILES *C1=CC=C(C=CC)C=C1*, Annotation [C9H10-3H]+, Rule of HR True" -119.04916 148823 "Theoretical m/z 119.049144, Mass diff 0 (0.13 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O-H]+, Rule of HR True" -121.06475 421796 "Theoretical m/z 121.064794, Mass diff 0 (0.37 ppm), SMILES *C=CC1=CC=C(O)C(*)=C1, Annotation [C8H8O+H]+, Rule of HR True" -122.06818 35870 -131.04913 755331 "Theoretical m/z 131.049142, Mass diff 0 (0.09 ppm), SMILES *C=CC1=CC=C(*)C(OC)=C1, Annotation [C9H10O-3H]+, Rule of HR True" -132.05692 267118 "Theoretical m/z 132.056967, Mass diff 0 (0.36 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-2H]+, Rule of HR False" -133.06476 426164 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *C1=CC(=CC=C1O)C=CC, Annotation [C9H10O-H]+, Rule of HR True" -137.05978 117986 "Theoretical m/z 137.059711, Mass diff 0 (0.5 ppm), SMILES *C(*)C1=CC=C(O)C(OC)=C1, Annotation [C8H10O2-H]+, Rule of HR True" -146.05998 196203 -147.05524 150795 -149.05971 591194 "Theoretical m/z 149.059711, Mass diff 0 (0.01 ppm), SMILES *C=CC1=CC=C(O)C(OC)=C1, Annotation [C9H10O2-H]+, Rule of HR True" -150.06313 28905 -155.06027 237477 -159.05524 68597 -160.06296 145563 -163.07529 141083 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.08308 2337211 "Theoretical m/z 164.083176, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=CC)C=C1OC, Annotation [C10H12O2]+, Rule of HR False" -165.08644 207798 -171.05521 84162 -184.08798 25253 -207.03244 29511 -225.04286 40788 - -NAME: 4-Methoxybenzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1285.7 -PRECURSORMZ: 138.06746 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H10O2 -INCHIKEY: MSHFRERJPWKJFX-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(C=C1)CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -74.01508 92951 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" -77.03858 2774913 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03387 794728 -79.04164 1427235 -80.04496 107511 -85.06479 227982 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -89.03858 391206 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" -91.05424 1328456 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" -92.02566 426879 "Theoretical m/z 92.025664, Mass diff 0 (0.04 ppm), SMILES *OC1=CC=C(*)C=C1, Annotation [C6H6O-2H]+, Rule of HR False" -94.04132 3840171 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04913 853517 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -105.03351 1578123 "Theoretical m/z 105.033494, Mass diff 0 (0.15 ppm), SMILES *OC1=CC=C(C=C1)C*, Annotation [C7H8O-3H]+, Rule of HR True" -106.04132 624961 "Theoretical m/z 106.041319, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O-2H]+, Rule of HR False" -107.04914 1278412 "Theoretical m/z 107.049141, Mass diff 0 (-0.01 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05249 118930 -109.06479 8142086 "Theoretical m/z 109.064794, Mass diff 0 (0.04 ppm), SMILES *C1=CC=C(OC)C=C1, Annotation [C7H8O+H]+, Rule of HR True" -110.06814 647871 -121.06476 3152403 "Theoretical m/z 121.064792, Mass diff 0 (0.27 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" -122.06811 335126 -123.044 369789 "Theoretical m/z 123.044056, Mass diff 0 (0.45 ppm), SMILES *OC1=CC=C(C=C1)CO, Annotation [C7H8O2-H]+, Rule of HR True" -135.04401 795817 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -136.05186 191014 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" -137.05966 3625137 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" -138.06746 3606238 "Theoretical m/z 138.067536, Mass diff 0 (0.55 ppm), SMILES OCC1=CC=C(OC)C=C1, Annotation [C8H10O2]+, Rule of HR False" -139.07082 334375 - -NAME: Methyleugenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1398.8 -PRECURSORMZ: 178.09866 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H14O2 -INCHIKEY: ZYEMGPIYFIJGTP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)CC=C)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -77.03857 3248478 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04642 1250218 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.04165 2942231 -80.04499 207903 -89.03859 1133909 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 448141 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05424 10097310 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05759 1154565 -93.06988 202868 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 189141 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04916 696896 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 565541 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05422 6558848 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.05757 957870 -105.0699 2086694 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.04131 317183 "Theoretical m/z 106.041319, Mass diff 0 (0.09 ppm), SMILES *C1=CC=C(*)C(OC)=C1, Annotation [C7H8O-2H]+, Rule of HR False" -107.04913 9143905 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05248 929785 -115.05421 3883176 "Theoretical m/z 115.054223, Mass diff 0 (0.12 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" -116.05757 710846 -117.06984 1085768 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" -118.04122 283361 "Theoretical m/z 118.041317, Mass diff 0 (0.82 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-4H]+, Rule of HR False" -119.04913 1131142 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-3H]+, Rule of HR True" -120.05695 665240 "Theoretical m/z 120.056967, Mass diff 0 (0.14 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-2H]+, Rule of HR False" -121.06474 767745 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)C*, Annotation [C8H10O-H]+, Rule of HR True" -131.04915 1712245 "Theoretical m/z 131.049142, Mass diff 0 (0.06 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" -132.05695 692877 "Theoretical m/z 132.056967, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" -133.06476 411395 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O-H]+, Rule of HR True" -135.0804 3075233 "Theoretical m/z 135.080442, Mass diff 0 (0.31 ppm), SMILES *OC1=CC=C(C=C1*)CC=C, Annotation [C9H10O+H]+, Rule of HR True" -136.08374 474723 -145.06471 505599 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07256 630792 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08034 9804147 "Theoretical m/z 147.080448, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(C=C1OC)CC=C, Annotation [C10H12O-H]+, Rule of HR True" -148.08368 1062419 -149.05962 802328 "Theoretical m/z 149.059711, Mass diff 0 (0.61 ppm), SMILES *OC1=CC=C(C=C1O*)CC=C, Annotation [C9H10O2-H]+, Rule of HR True" -151.07524 2029293 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" -152.07861 274838 -161.05962 197516 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.06741 191019 "Theoretical m/z 162.067526, Mass diff 0 (0.72 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-2H]+, Rule of HR False" -163.07523 7098975 "Theoretical m/z 163.075351, Mass diff 0 (0.74 ppm), SMILES *OC1=CC=C(C=C1OC)CC=C, Annotation [C10H12O2-H]+, Rule of HR True" -164.07864 786647 -177.09088 450781 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" -178.09866 17681958 "Theoretical m/z 178.098832, Mass diff 0 (0.97 ppm), SMILES O(C1=CC=C(C=C1OC)CC=C)C, Annotation [C11H14O2]+, Rule of HR False" -179.10199 2013476 - -NAME: Cinnamyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1309.5 -PRECURSORMZ: 134.07257 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H10O -INCHIKEY: OOCCDEMITAIZTP-QPJJXVBHSA-N -INCHI: -SMILES: C1=CC=C(C=C1)/C=C/CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -74.0151 184973 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.01038 156293 -76.03077 230397 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" -77.03859 1958489 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 2513248 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" -79.04165 2104406 -80.04497 143106 -86.01511 84632 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02297 94677 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03858 722835 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 116462 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05424 6621026 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -92.06203 8250774 "Theoretical m/z 92.062051, Mass diff 0 (0.22 ppm), SMILES *C(*)C=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" -93.06543 611489 -95.04916 321075 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04642 468705 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" -103.05423 1702405 "Theoretical m/z 103.054226, Mass diff 0 (0.04 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" -104.05756 242368 -105.06989 2165852 "Theoretical m/z 105.069876, Mass diff 0 (0.14 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" -106.06513 532054 -107.07295 214884 -115.05421 3932489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06203 1235671 "Theoretical m/z 116.062048, Mass diff 0 (0.16 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-2H]+, Rule of HR False" -117.06984 373837 "Theoretical m/z 117.069873, Mass diff 0 (0.29 ppm), SMILES *CC=CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" -131.04913 600050 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.0569 114052 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" -133.06477 1030751 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07257 1076250 "Theoretical m/z 134.072617, Mass diff 0 (0.35 ppm), SMILES OCC=CC=1C=CC=CC1, Annotation [C9H10O]+, Rule of HR False" -135.0759 89327 - -NAME: Benzyl alcohol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1033.2 -PRECURSORMZ: 108.05694 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H8O -INCHIKEY: WVDDGKGOMKODPV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)CO -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -74.01513 403741 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03861 9700787 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" -78.03391 2074195 -79.0417 22872312 -80.04494 1820032 -81.06986 331267 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -83.04913 297664 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -89.03859 1893936 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04645 1216224 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" -91.05425 2312596 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" -95.04917 1023117 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -97.06483 2255963 "Theoretical m/z 97.06534, Mass diff 0 (0 ppm), Formula C6H9O" -105.03353 670001 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -107.04915 6650090 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05694 6671440 "Theoretical m/z 108.056969, Mass diff 0 (0.27 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O]+, Rule of HR False" -109.06034 534567 -111.08044 645194 - - NAME: Estragole SCANNUMBER: -1 RETENTIONTIME: -1 @@ -13047,9581 +8440,6 @@ 244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" 245.18433 1000284 -NAME: Tonalide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1845.3 -PRECURSORMZ: 258.19778 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: DNRJTBAOUJJKDY-UHFFFAOYSA-N -INCHI: -SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 46 -77.03857 420414 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.10118 395621 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CC(C)C(C)C, Annotation [C6H14-H]+, Rule of HR True" -91.05425 4918840 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06206 1582310 "Theoretical m/z 92.062051, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" -105.06989 482246 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -115.05421 2090638 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06201 372945 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06985 496619 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -128.062 2960069 "Theoretical m/z 128.062044, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06982 1888530 "Theoretical m/z 129.069869, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07764 360786 -131.08551 1065711 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -141.06981 2796885 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07768 2355920 -143.0855 1704029 "Theoretical m/z 143.085525, Mass diff 0 (0.17 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.09329 469187 "Theoretical m/z 144.09335, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-4H]+, Rule of HR False" -145.1011 5173900 "Theoretical m/z 145.101175, Mass diff 0 (0.51 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.10443 624470 -152.06195 925009 -153.06978 1559379 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07758 738617 -155.0854 1835349 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09325 1367710 -157.10107 2631013 "Theoretical m/z 157.10118, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-5H]+, Rule of HR True" -158.10445 525997 -165.06979 611515 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -169.10107 781066 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.10881 840750 -171.11667 1310172 "Theoretical m/z 171.11682, Mass diff 0 (0.88 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-5H]+, Rule of HR True" -173.13232 941903 "Theoretical m/z 173.13247, Mass diff 0 (0.87 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C(C)C)C, Annotation [C13H20-3H]+, Rule of HR True" -183.08034 482416 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.12456 571992 -185.09599 1303186 "Theoretical m/z 185.096099, Mass diff 0 (0.59 ppm), SMILES O=CC1=CC=C(C=C1C)C(C)(C)CC, Annotation [C13H18O-5H]+, Rule of HR True" -187.1116 11073620 "Theoretical m/z 187.111749, Mass diff 0 (0.8 ppm), SMILES O=C(C1=CC(=CC=C1C)C(C)(C)C)C, Annotation [C13H18O-3H]+, Rule of HR True" -188.11493 1494678 -199.14801 1287120 "Theoretical m/z 199.148126, Mass diff 0 (0.58 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C15H22-3H]+, Rule of HR True" -200.15587 455126 -201.12726 4964368 "Theoretical m/z 201.127389, Mass diff 0 (0.64 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)(C)CC)C, Annotation [C14H20O-3H]+, Rule of HR True" -202.13057 763652 -213.12732 411656 "Theoretical m/z 213.127395, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC(=C(C=C1C)C(C)C)C(C)(C)C, Annotation [C15H22O-5H]+, Rule of HR True" -227.14296 466864 "Theoretical m/z 227.143045, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CCC2(C)C, Annotation [C16H22O-3H]+, Rule of HR True" -243.17429 34874372 "Theoretical m/z 243.174335, Mass diff 0 (0.19 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C, Annotation [C17H24O-H]+, Rule of HR True" -244.17755 6246278 -245.18097 483762 -258.19778 5737726 "Theoretical m/z 258.197816, Mass diff 0 (0.14 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)CC2(C)C)C, Annotation [C18H26O]+, Rule of HR False" -259.20117 1113655 - -NAME: Traseolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1831 -PRECURSORMZ: 217.14879 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: IMRYETFJNLKUHK-UHFFFAOYSA-N -INCHI: -SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -115.05371 2203380 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -128.06145 3045262 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06924 2520206 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.08495 2125707 "Theoretical m/z 131.085519, Mass diff 0.001 (4.34 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.0536 296342 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 3492021 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.07704 275760 -145.10049 909814 "Theoretical m/z 145.101175, Mass diff 0.001 (4.72 ppm), SMILES C=1C=C(C=CC=1C)CC(C)C, Annotation [C11H16-3H]+, Rule of HR True" -159.11604 964889 "Theoretical m/z 159.11683, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)CC)C, Annotation [C12H18-3H]+, Rule of HR True" -171.11592 5078112 -172.11926 1077045 -173.13158 4524123 -174.13495 658014 -185.13153 2645276 -215.142 17007714 "Theoretical m/z 215.143039, Mass diff 0.001 (4.83 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2)C, Annotation [C15H20O-H]+, Rule of HR True" -216.14529 2692957 -217.14879 184345 - -NAME: Galaxolide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1830.6 -PRECURSORMZ: 258.19662 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26O -INCHIKEY: ONKNPOPIGWHAQC-UHFFFAOYSA-N -INCHI: -SMILES: CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -76.03041 290565 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03823 396371 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -84.09302 248218 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10081 266053 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03819 493604 "Theoretical m/z 89.038575, Mass diff 0 (4.33 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -105.06942 312306 "Theoretical m/z 105.069873, Mass diff 0 (4.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.0537 2115083 "Theoretical m/z 115.054229, Mass diff 0.001 (4.6 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.05705 390843 -117.0693 349352 "Theoretical m/z 117.069879, Mass diff 0.001 (4.94 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -128.06143 2988800 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" -129.06924 2445327 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" -130.07269 396084 -131.08493 731799 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -139.05356 298525 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.06918 3364245 "Theoretical m/z 141.069875, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-7H]+, Rule of HR True" -142.07701 2469096 -143.08482 2934842 "Theoretical m/z 143.085525, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.08821 418408 -145.10046 878443 "Theoretical m/z 145.101175, Mass diff 0.001 (4.93 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" -152.06126 1051185 -153.06906 1985514 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07687 1018495 -155.08472 2324340 -156.09256 1761996 -157.10034 3207379 -158.10374 562953 -159.116 931186 -165.06906 1250721 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.07684 448621 "Theoretical m/z 166.07825, Mass diff 0.001 (0 ppm), Formula C13H10" -167.08466 929497 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" -168.09241 757716 -169.10028 1900262 -170.10815 1219884 -171.11592 4946132 -172.11929 1033323 -173.13158 952902 -181.10024 319981 "Theoretical m/z 181.101725, Mass diff 0.001 (0 ppm), Formula C14H13" -182.10808 259126 -183.11592 1778630 "Theoretical m/z 183.11682, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)C(C)C2(C)C, Annotation [C14H20-5H]+, Rule of HR True" -184.12373 852251 -185.1315 2521546 -186.1394 673912 -187.11075 1394223 -188.11862 632415 -197.13152 648804 "Theoretical m/z 197.132476, Mass diff 0.001 (4.85 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C15H22-5H]+, Rule of HR True" -198.13925 1067441 -199.11075 764738 "Theoretical m/z 199.111739, Mass diff 0.001 (4.97 ppm), SMILES O2CC1=CC(=CC=C1CC2)C(C)(C)CC, Annotation [C14H20O-5H]+, Rule of HR True" -201.12636 1092152 -213.16272 9485570 "Theoretical m/z 213.163773, Mass diff -0.001 (-4.94 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.16602 2064280 -225.16266 484718 "Theoretical m/z 225.163772, Mass diff 0.001 (4.94 ppm), SMILES C1=C(C(=CC2=C1C(C)(C)C(C)C2(C)C)CC)C, Annotation [C17H26-5H]+, Rule of HR True" -227.14186 443196 -228.1862 630448 -243.17317 24290150 "Theoretical m/z 243.174335, Mass diff 0.001 (4.79 ppm), SMILES O2CC1=CC3=C(C=C1CC2)C(C)(C)C(C)C3(C)C, Annotation [C17H24O-H]+, Rule of HR True" -244.17647 4434435 -245.17976 412224 -257.18899 284730 "Theoretical m/z 257.190002, Mass diff -0.001 (-3.94 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" -258.19662 4498180 "Theoretical m/z 258.197816, Mass diff 0.001 (4.63 ppm), SMILES O2CC1=CC3=C(C=C1C(C)C2)C(C)(C)C(C)C3(C)C, Annotation [C18H26O]+, Rule of HR False" -259.19992 886333 - -NAME: Aldrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1940.1 -PRECURSORMZ: 332.89548 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6 -INCHIKEY: QBYJBZPUGVGKQQ-SJJAEHHWSA-N -INCHI: -SMILES: C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 166 -70.07742 177641 -71.08522 171676 -74.01479 85058 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 203477 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03825 454328 "Theoretical m/z 77.038579, Mass diff 0 (4.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-7H]+, Rule of HR True" -78.04609 82270 "Theoretical m/z 78.046404, Mass diff 0 (4.02 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05389 1332865 "Theoretical m/z 79.054229, Mass diff 0 (4.29 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.05723 90682 -81.9232 75395 -82.94463 100370 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97584 97805 -84.09302 240250 -84.98364 124825 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.00697 200685 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06445 134033 -85.1008 353565 -86.0147 160581 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02259 84084 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03818 106654 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -92.00302 82717 -93.0109 373415 -94.04094 92913 -95.97574 97011 -96.98356 212496 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0147 240233 -99.02252 204843 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11642 91227 -100.00705 117671 -101.01484 1145507 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.004 80407 -102.04603 170496 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01187 398164 -106.94453 205811 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97568 131130 -108.94158 262666 -108.98352 123286 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.99133 416902 -110.49297 86543 -110.9898 310917 -113.01474 202503 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" -114.97176 128477 -115.05373 168487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90546 118881 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90254 150427 -119.97556 116175 -120.98336 184345 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -123.02232 112677 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.01475 158685 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04579 108477 -126.97172 127178 -127.97025 89063 -129.93668 81764 -130.9444 117497 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93361 122411 -132.94145 165322 -134.97574 68735 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.97267 75498 -140.90526 208667 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.9024 264294 -144.94141 152810 -146.99881 98781 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -149.0226 137127 -150.04568 351892 -151.05341 188058 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06128 328214 -156.9597 102041 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95673 98532 -160.00662 120409 -164.90518 73688 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90225 152951 -168.9178 88418 -180.95978 84634 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -182.97549 135860 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.00647 117981 -184.97255 118804 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -186.02212 864875 -187.02991 258207 "Theoretical m/z 187.031453, Mass diff 0.001 (0 ppm), Formula C12H8Cl" -188.0191 286420 -189.02702 68073 -190.92067 741218 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -191.92392 78734 -192.91771 767828 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96761 179595 -194.91473 297216 -195.96464 140189 -200.88158 125181 -202.87868 183411 -204.8756 93896 -205.92554 73194 -206.97519 127597 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -208.92386 96879 -209.01076 148465 -213.88946 410739 -215.88652 550180 -216.93628 523654 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88364 333074 -217.93962 73703 -218.93335 450634 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.98303 1206975 -220.93048 146093 -220.99112 770361 "Theoretical m/z 220.992481, Mass diff 0.001 (0 ppm), Formula C12H7Cl2" -221.9801 960035 -222.98819 529350 -223.97717 240980 -224.88164 115385 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -224.98498 90942 -225.88951 208048 -226.89729 545647 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88648 272590 -228.89436 582051 -229.88361 169820 -229.94408 374911 -230.89143 274213 -231.9411 216771 -233.93843 66312 -234.84258 283794 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -236.83964 448307 -238.83667 298111 -240.834 94780 -242.95148 76664 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -247.85039 409588 -248.85869 168967 -249.84744 681279 -250.85564 485652 -251.84439 472079 -252.8942 432262 -253.84154 144277 -254.89146 199070 -254.95183 1697762 "Theoretical m/z 254.953508, Mass diff 0.001 (0 ppm), Formula C12H6Cl3" -255.96024 890171 -256.94888 1679928 -257.95718 855043 -258.94598 659103 -259.95432 263760 -260.85821 4068463 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -260.96179 94404 -261.8613 333687 -262.85522 6608206 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.85828 618644 -264.85223 4209659 -264.91296 137618 "Theoretical m/z 264.914536, Mass diff 0.001 (0 ppm), Formula C10H5Cl4" -265.85513 471082 -266.8493 1346223 -266.91003 184949 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" -267.85226 171243 -268.8464 291628 -268.90683 84589 -290.92831 1584173 "Theoretical m/z 290.929651, Mass diff 0.001 (4.61 ppm), SMILES C1=CC2CC1C4C2C3(C(=C(C4(C3)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4-3H]+, Rule of HR True" -291.93109 220839 -292.92538 2006302 -293.92828 256630 -294.9223 987112 -295.82669 675509 -295.92493 123355 -296.91931 213076 -297.82376 1309095 -298.82684 103267 -299.82083 1044695 -300.82407 74824 -301.81787 447496 -303.81479 102898 -326.90485 178886 "Theoretical m/z 326.90633, Mass diff 0.001 (4.53 ppm), SMILES C1=CC2CC1C3C2C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5-H]+, Rule of HR True" -327.89389 82640 -328.90173 264404 -329.89066 77595 -330.89865 182364 - -NAME: Endosulfan -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2024.5 -PRECURSORMZ: 403.03317 -PRECURSORTYPE: [M+H]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Cl6O3S -INCHIKEY: RDYMFSUJUZBWLH-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 156 -70.07768 26184 -71.08549 20542 -72.08884 4194 -72.98387 4399 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01507 13354 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02289 9178 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -78.99445 25328 "Theoretical m/z 78.995067, Mass diff 0 (0 ppm), Formula C2H4ClO" -79.05421 19851 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92557 7567 -80.06199 3147 -80.91573 5573 -81.0335 3089 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" -81.06987 10217 -81.92354 4810 -82.94495 4517 "Theoretical m/z 82.94498, Mass diff 0 (0.36 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97614 17336 -84.09335 30306 -84.98396 28313 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.0648 24874 -86.01504 12306 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10445 3098 -87.02287 3994 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03853 5074 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -93.94122 6032 -94.93138 8337 -95.04909 4736 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" -96.98399 14255 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.06479 10442 -97.10117 9040 -98.01516 21028 -98.07259 23310 -98.10896 28660 -99.04409 27534 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11678 44396 -101.96442 43285 -102.96296 41084 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" -103.96147 9445 -106.94494 15312 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97611 16364 -108.05688 3578 -108.96059 9966 "Theoretical m/z 108.96118, Mass diff 0 (0 ppm), Formula C3H3Cl2" -109.10111 3592 -110.10889 6199 -110.95764 28209 -111.11676 4227 -116.90591 20174 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -117.9368 3297 -118.90298 36211 -119.94345 13244 -120.94188 8525 -120.96057 12350 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.02833 8146 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" -121.06467 20254 -122.94395 6347 "Theoretical m/z 122.943816, Mass diff -0.001 (0 ppm), Formula H5Cl2OS" -122.9575 6644 -122.99941 8148 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.13237 3586 -128.06195 9935 -128.15581 4570 -129.01 3724 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -129.06976 4296 -129.93707 12954 -130.99141 8499 "Theoretical m/z 130.989982, Mass diff -0.002 (0 ppm), Formula C5H4ClO2" -131.08543 8274 -132.9839 25857 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99162 8523 -134.99947 9486 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" -135.08034 7112 -136.00737 17617 -138.00453 2819 -140.90581 26526 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -142.90298 32116 -151.02394 6760 "Theoretical m/z 151.021761, Mass diff -0.003 (0 ppm), Formula C8H7OS" -152.06186 4226 -156.9605 11736 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.95752 3667 -163.05402 5679 -164.90587 15544 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" -165.06969 10273 -166.90289 15678 -168.96036 8626 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" -169.06442 2750 -169.96822 94360 -170.97595 16993 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" -171.96532 62742 "Theoretical m/z 171.9619, Mass diff -0.004 (0 ppm), Formula C9O2S" -173.94957 7229 -174.96368 8681 "Theoretical m/z 174.962053, Mass diff -0.002 (0 ppm), Formula C6H4ClO2S" -179.92918 4739 -190.92145 17779 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" -192.93703 72804 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" -194.93414 54582 "Theoretical m/z 194.930753, Mass diff -0.004 (0 ppm), Formula C8ClO2S" -196.97501 13413 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" -200.88258 12945 "Theoretical m/z 200.88269, Mass diff 0 (0.55 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" -202.87956 20250 -203.92929 91395 -204.8765 7690 "Theoretical m/z 204.87815, Mass diff 0.001 (0 ppm), Formula C4HCl4O" -204.93721 77105 "Theoretical m/z 204.937858, Mass diff 0 (0 ppm), Formula C8H4Cl3" -205.92642 95919 -206.93416 78660 "Theoretical m/z 206.938252, Mass diff 0.004 (0 ppm), Formula C4H6Cl3O3" -207.03215 3252 -207.92339 41952 -208.03172 2662 -208.93127 22810 -213.89038 4764 -215.90591 3835 -226.89813 7911 "Theoretical m/z 226.898335, Mass diff 0 (0.9 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" -228.89549 7592 "Theoretical m/z 228.89928, Mass diff 0.003 (0 ppm), Formula C3H5Cl4O3" -229.00113 4334 -234.84352 111863 "Theoretical m/z 234.843713, Mass diff 0 (0.82 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.852 4576 -236.84052 180890 -237.84834 12470 -238.8376 124358 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" -238.8981 180260 "Theoretical m/z 238.898886, Mass diff 0 (0 ppm), Formula C8H3Cl4" -239.90665 47507 -240.83458 40326 -240.89517 265856 "Theoretical m/z 240.89928, Mass diff 0.004 (0 ppm), Formula C4H5Cl4O3" -241.90362 56950 -242.83218 3872 -242.8922 155702 "Theoretical m/z 242.893254, Mass diff 0.001 (4.34 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-7H]+, Rule of HR True" -243.90076 26569 -244.90805 53944 "Theoretical m/z 244.908904, Mass diff 0.001 (3.49 ppm), SMILES OCC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4O-5H]+, Rule of HR True" -245.89642 3576 -247.85112 5232 -249.86223 16979 -251.85994 8553 -260.85922 53653 "Theoretical m/z 260.859369, Mass diff 0 (0.57 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85629 76588 "Theoretical m/z 262.860307, Mass diff 0.003 (0 ppm), Formula C3H4Cl5O3" -264.85327 51059 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" -266.85037 11536 -269.81244 86633 -270.90582 17078 -271.80948 169342 -272.81317 5699 -272.90292 3662 -273.80649 143601 -274.80975 3715 -274.87488 106368 "Theoretical m/z 274.875024, Mass diff 0 (0.52 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.8035 62474 -275.86432 9114 -276.87183 164203 "Theoretical m/z 276.875957, Mass diff 0.004 (0 ppm), Formula C4H6Cl5O3" -277.80054 13272 -277.87521 14314 -278.8689 101744 "Theoretical m/z 278.869933, Mass diff 0.001 (3.7 ppm), SMILES OCC1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H9Cl5O-5H]+, Rule of HR True" -279.87259 5643 -280.866 35280 "Theoretical m/z 280.863373, Mass diff -0.003 (0 ppm), Formula C8Cl3O3S" -284.02969 2774 -304.88538 71204 "Theoretical m/z 304.885583, Mass diff 0 (0.67 ppm), SMILES OCC1C(C)C2(C(=C(C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5O-3H]+, Rule of HR True" -306.88226 106729 -307.88522 6426 -308.87933 68975 "Theoretical m/z 308.880492, Mass diff 0.001 (3.76 ppm), SMILES OCC1C(CO)C(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C8H11Cl5O2-5H]+, Rule of HR True" -310.8764 23617 -339.85382 22275 -341.85101 45438 -343.84787 41651 -345.84497 13400 - -NAME: Heptachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1871.1 -PRECURSORMZ: 373.8128 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H5Cl7 -INCHIKEY: FRCCEHPWNOQAEU-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 135 -70.07739 263476 -71.0852 193256 -72.98362 72080 "Theoretical m/z 72.983957, Mass diff 0 (4.61 ppm), SMILES C=CCCl, Annotation [C3H5Cl-3H]+, Rule of HR True" -81.92321 71778 -82.94462 81505 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97578 111020 -84.09301 284248 -84.94167 147823 -85.00693 217062 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06442 137723 -85.10078 692039 -86.01469 109288 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -94.9679 79974 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97573 96559 -96.98355 421688 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.98206 403895 -98.0147 170956 -98.10859 95835 -98.99918 516011 "Theoretical m/z 98.999605, Mass diff 0 (4.29 ppm), SMILES C1=CC(CC1)Cl, Annotation [C5H7Cl-3H]+, Rule of HR True" -99.11639 106698 -100.00696 3857399 -101.01036 290316 -102.00404 1243074 -103.00742 134790 -103.05375 138697 -106.94449 82882 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97556 144783 -108.98348 157926 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -113.96394 191212 -114.96245 406553 -115.97033 231577 -116.90541 219326 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90249 342301 -119.94297 215718 -120.89951 179778 -120.94141 118814 -122.01454 101573 -123.02228 166384 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03011 106500 -125.038 82117 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -129.93658 149810 -130.9444 69415 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.95219 504321 -131.97552 67955 -132.9507 593791 -132.98335 87135 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.45229 68627 -133.94926 392270 -134.97563 664421 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -135.9649 172069 -136.97267 372132 -140.90529 289623 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 300183 -144.89934 114427 -157.99094 73718 -158.9988 150127 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -160.00658 528204 -161.00993 87460 -162.00366 158231 -164.90501 151355 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90212 185756 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.93639 237290 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" -169.96744 65713 -170.93341 143150 -182.97536 125311 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97235 75388 -192.9176 96634 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96744 607111 -194.97533 186017 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.96448 417843 -196.97238 85367 -197.96141 70852 -200.88174 101981 "Theoretical m/z 200.88269, Mass diff 0.001 (4.73 ppm), SMILES C1CC(C(C1Cl)(Cl)Cl)Cl, Annotation [C5H6Cl4-5H]+, Rule of HR True" -202.87875 154799 -203.92844 120526 -204.87567 97407 -205.92551 119332 -216.93623 230694 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -218.93327 230036 -222.98146 84457 -227.92845 121342 -228.93628 101263 -229.94403 950855 -230.93352 175994 -231.94107 859297 -232.94418 122255 -233.93808 266484 -234.84256 1778175 "Theoretical m/z 234.843713, Mass diff 0.001 (4.91 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85074 600006 -236.83958 2976981 -237.8477 1044661 -238.83659 1961412 -239.8447 690212 -240.8336 700361 -240.89403 87822 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.84187 238663 -242.83076 115939 -250.89732 99707 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.89415 129094 -254.89151 67022 -263.90497 933872 -264.91269 246171 -265.90201 1205287 -266.90973 267821 -267.89905 615887 -268.90793 141431 -269.81137 3275228 -269.89624 124295 -270.81467 171862 -271.80835 6382147 -272.81162 335156 -273.80539 5028100 -274.8085 257477 -275.80234 2098279 -276.80557 108965 -277.79944 503315 -298.87351 251577 -299.88162 134566 -300.87057 400256 -301.87897 175869 -302.86762 277915 -303.87573 119276 -304.86462 76296 -334.84998 595616 -335.85358 66965 -336.84702 1145708 -337.85034 114240 -338.84393 892205 -339.84705 98616 -340.84097 397252 -342.83758 90355 -369.81882 89592 "Theoretical m/z 369.820557, Mass diff 0.002 (4.7 ppm), SMILES C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H5Cl7]+, Rule of HR False" -371.8157 207108 -373.8128 185914 -375.80978 111903 - -NAME: cis-Heptachlor epoxide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2026.1 -PRECURSORMZ: 389.80774 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H5Cl7O -INCHIKEY: ZXFXBSWRVIQKOD-UHFFFAOYSA-N -INCHI: -SMILES: C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 193 -70.07742 279853 -71.08523 177786 -72.98366 91164 "Theoretical m/z 72.983954, Mass diff 0 (4.03 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.01477 63609 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -74.99928 66745 "Theoretical m/z 74.999605, Mass diff 0 (4.33 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -81.03317 2056382 "Theoretical m/z 81.033494, Mass diff 0 (4 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" -81.9232 60463 -82.0365 142280 -82.94463 218478 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97582 111557 -84.09302 319740 -84.9417 323459 -85.00694 178886 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.1008 619563 -86.01472 156325 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.99924 590087 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -88.99629 214714 -89.03818 221054 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -94.96796 82649 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97575 124585 -96.98356 237685 "Theoretical m/z 96.983952, Mass diff 0 (4.04 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-7H]+, Rule of HR True" -98.01468 137643 -98.98055 128989 -99.11639 83121 -106.94454 234406 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 146974 -108.46789 101152 -108.94151 347675 -108.98347 197476 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -109.46639 117550 -110.0146 96458 -110.95725 101179 -111.02242 153230 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -114.994 602328 "Theoretical m/z 114.994516, Mass diff 0.001 (4.49 ppm), SMILES O1C2CCC(C12)Cl, Annotation [C5H7ClO-3H]+, Rule of HR True" -116.90544 238676 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -116.991 191103 -118.90252 279382 -119.9755 154752 -120.89951 92731 "Theoretical m/z 120.901473, Mass diff 0.001 (0 ppm), Formula Cl3O" -120.98341 245802 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.9726 73381 -122.9757 529330 "Theoretical m/z 122.976831, Mass diff 0.001 (0 ppm), Formula C4H5Cl2" -124.97279 290566 -126.44679 75065 -129.93657 143750 -130.94437 136183 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93372 129834 -132.94136 210304 -140.90532 367870 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90237 417064 -144.8994 206725 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" -144.9413 82149 -146.99889 314763 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -148.00662 75598 -148.99585 121815 -149.02258 115737 -150.97046 293979 "Theoretical m/z 150.971745, Mass diff 0.001 (0 ppm), Formula C5H5Cl2O" -152.96742 178149 -154.94403 85082 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -156.95982 167329 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95694 96594 -164.90511 158565 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90218 259666 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.91783 161890 -169.96773 97224 -180.95962 234476 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.96747 252647 -182.91571 336264 "Theoretical m/z 182.917123, Mass diff 0.001 (0 ppm), Formula C5H2Cl3O" -182.97533 614913 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96463 171182 -184.91274 415098 -184.97237 229749 -186.90973 106617 -190.92062 411414 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91776 418680 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.92117 61139 -194.91476 144873 "Theoretical m/z 194.917123, Mass diff 0.002 (0 ppm), Formula C6H2Cl3O" -200.88164 141747 -202.87884 200874 -203.92853 278670 -204.87598 175628 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.9364 78856 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92555 251357 -206.93349 83247 -207.92271 79521 -213.88948 164928 -214.92056 83591 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.88655 324863 -216.93631 1078112 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.92563 317325 -218.93332 962800 -219.92313 222403 -220.93047 296279 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -221.9202 103165 -224.88164 74894 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.88953 96617 -226.89734 256181 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88657 137554 -228.89438 215973 -229.88385 71980 -230.89163 89757 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -232.93109 88551 "Theoretical m/z 232.932773, Mass diff 0.001 (0 ppm), Formula C9H4Cl3O" -234.84262 1090444 "Theoretical m/z 234.843713, Mass diff 0.001 (4.65 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -234.92798 71101 -235.85149 105721 -236.83963 1781298 -237.8894 297193 -238.83666 1156654 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.89738 146045 -239.88648 267444 -240.83366 377044 -240.89432 199705 -241.88348 113660 -242.83086 63311 -242.89127 104712 -244.93091 96156 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" -245.93896 120709 -246.92801 78410 -247.85037 106597 -247.9361 85464 -248.85831 101916 -249.84741 182838 -250.89717 1053153 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.84445 135972 -251.90584 403706 -252.89421 1374350 -253.84157 58378 -253.90283 369965 -254.89142 823106 -255.90002 170015 -256.88879 320936 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" -258.88605 95159 -260.85821 1332792 "Theoretical m/z 260.859369, Mass diff 0.001 (4.44 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -261.86151 85834 -262.85522 2173622 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.85837 151115 -264.8523 1388188 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -265.85553 100973 -266.8493 483580 -268.84647 107291 -269.81137 338715 -271.80844 633755 -272.85821 124209 "Theoretical m/z 272.85938, Mass diff 0.001 (4.29 ppm), SMILES C1CC(C2C1C(C(C2Cl)(Cl)Cl)Cl)Cl, Annotation [C8H9Cl5-7H]+, Rule of HR True" -273.80551 531677 -274.85522 155065 "Theoretical m/z 274.852241, Mass diff -0.004 (0 ppm), Formula C5H5Cl6" -275.80249 232986 -275.86322 109212 -276.85226 99186 "Theoretical m/z 276.854828, Mass diff 0.002 (0 ppm), Formula C7H2Cl5O" -277.86066 61327 -278.89191 149734 "Theoretical m/z 278.8938, Mass diff 0.001 (0 ppm), Formula C10H3Cl4O" -279.89987 636380 -280.88922 252086 "Theoretical m/z 280.886128, Mass diff -0.004 (0 ppm), Formula C7H6Cl5O" -281.89688 840756 -282.88629 188431 -283.89386 386298 -284.81589 132037 -284.90164 68343 -285.89059 82121 -286.85483 90185 -286.87372 443779 "Theoretical m/z 286.875564, Mass diff 0.001 (0 ppm), Formula C9H4Cl5" -288.87079 603399 -290.86786 381721 -292.86499 116737 -297.86603 68570 -299.86264 96378 -301.85968 60487 -314.86844 746391 "Theoretical m/z 314.869928, Mass diff 0.001 (4.72 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl5O-3H]+, Rule of HR True" -315.8714 72431 -316.86536 1222992 -317.86826 115399 -318.8624 835895 -319.86551 80122 -320.8595 280259 -324.84653 93455 -326.84412 67194 -332.83432 153950 -334.83145 289832 -336.82858 238542 -338.82483 99116 "Theoretical m/z 338.823834, Mass diff -0.002 (0 ppm), Formula C6H6Cl7O" -350.84488 3011829 "Theoretical m/z 350.846607, Mass diff 0.002 (4.92 ppm), SMILES O1C2CC3C(C12)C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl6O-H]+, Rule of HR True" -351.84827 325409 -352.84183 5820915 -353.84524 627164 -354.83884 4702966 -355.84219 509230 -356.83588 1971814 -357.83929 204856 -358.83282 468435 -360.82968 59998 -385.81372 71043 "Theoretical m/z 385.815448, Mass diff 0.002 (4.48 ppm), SMILES O1C2CC3(C(=C(C(CC(C12)Cl)(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H6Cl7O-H]+, Rule of HR True" -387.81076 167463 -389.80774 156840 -391.80478 83408 - -NAME: Endosulfan sulphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2328.8 -PRECURSORMZ: 422.80997 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H6Cl6O4S -INCHIKEY: AAPVQEMYVNZIOO-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 167 -70.07741 139787 -71.08521 87795 -74.01477 12223 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -77.03825 16525 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.92527 21656 -81.92323 24025 -82.94465 30847 "Theoretical m/z 82.94498, Mass diff 0 (3.98 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97582 32485 -84.09303 100793 -84.98361 68509 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.06445 44239 -85.1008 218862 -86.01473 31243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10412 13875 -87.02259 20013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -94.93099 14596 -95.93879 24662 -95.97562 14400 -96.98357 21711 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0358 24324 -98.10859 41065 -99.02251 39661 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 77203 -101.96404 127826 -102.96255 118641 "Theoretical m/z 102.962053, Mass diff -0.001 (0 ppm), Formula H4ClO2S" -103.96106 34890 -106.94453 44667 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97556 28972 -108.94154 51618 -116.90546 46964 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90251 76581 -119.943 61690 -120.94155 73724 -121.02781 62339 "Theoretical m/z 121.028954, Mass diff 0.001 (0 ppm), Formula C7H5O2" -121.06421 26472 -122.99889 33593 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -129.93654 23102 -130.9444 19793 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.93356 12321 -132.98337 59712 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.99116 10488 -134.07191 11834 -134.99901 17710 "Theoretical m/z 135.000153, Mass diff 0.001 (0 ppm), Formula C8H4Cl" -136.00674 37247 -140.90526 63104 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 79187 -144.89932 25378 "Theoretical m/z 144.901473, Mass diff 0.002 (0 ppm), Formula C2Cl3O" -145.96773 13390 -147.11609 10237 -149.02258 12490 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" -152.06126 11841 -156.95987 43876 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95686 31788 -164.90482 30299 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.9021 48484 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.91782 36361 -169.96759 170800 -170.95676 43352 "Theoretical m/z 170.953508, Mass diff -0.004 (0 ppm), Formula C5H6Cl3" -171.96462 114685 "Theoretical m/z 171.9619, Mass diff -0.003 (0 ppm), Formula C9O2S" -172.97256 17329 "Theoretical m/z 172.969725, Mass diff -0.003 (0 ppm), Formula C9HO2S" -173.94904 18918 -179.92865 10734 -181.92566 10689 -190.92076 89137 "Theoretical m/z 190.920582, Mass diff -0.001 (0 ppm), Formula C5ClO4S" -191.00011 10275 -191.9287 15837 -192.91774 138366 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.97934 50283 "Theoretical m/z 192.98231, Mass diff 0.002 (0 ppm), Formula C7H7Cl2O2" -193.92531 14762 -194.93318 77683 "Theoretical m/z 194.930753, Mass diff -0.003 (0 ppm), Formula C8ClO2S" -200.88155 58949 -202.87871 80651 -203.92848 182471 -204.87588 41718 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.93639 119101 "Theoretical m/z 204.936232, Mass diff -0.001 (0 ppm), Formula C6H2ClO4S" -205.92555 191792 -206.93347 120074 -207.03137 28672 -207.92267 71503 -208.93037 38741 "Theoretical m/z 208.932773, Mass diff 0.002 (0 ppm), Formula C7H4Cl3O" -213.88942 22045 -215.8862 29863 -216.93593 34935 "Theoretical m/z 216.936232, Mass diff 0 (0 ppm), Formula C7H2ClO4S" -217.88354 9880 -218.93289 35917 -220.93057 13207 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -224.88171 12392 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.8894 17396 -226.89723 453938 "Theoretical m/z 226.898335, Mass diff 0.001 (4.87 ppm), SMILES CC1C(C)C(C(C1Cl)(Cl)Cl)Cl, Annotation [C7H10Cl4-7H]+, Rule of HR True" -227.90042 58631 -228.89432 556679 -229.89764 52312 -230.89131 284496 -231.89491 18317 -232.8884 59967 -234.84259 395308 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.8508 97523 -236.83963 661820 "Theoretical m/z 236.834965, Mass diff -0.005 (0 ppm), Formula HCl4O4S" -237.84795 168417 -238.83667 420563 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.8972 223271 "Theoretical m/z 238.89726, Mass diff 0 (0 ppm), Formula C6HCl2O4S" -239.84492 195085 -239.90524 92587 -240.83376 145033 -240.89423 294533 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" -241.84163 37703 -241.90237 145113 -242.83072 23335 -242.89143 156716 -243.89993 52775 -244.88849 36218 -247.85043 12873 -249.84752 16525 -250.89728 96513 "Theoretical m/z 250.89726, Mass diff -0.001 (0 ppm), Formula C7HCl2O4S" -251.90546 67430 -252.89426 130194 -253.90242 72598 -254.89151 66944 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -255.89941 32045 -256.90778 101367 "Theoretical m/z 256.90945, Mass diff 0.001 (0 ppm), Formula C8H5Cl4O" -258.90485 101618 "Theoretical m/z 258.902345, Mass diff -0.003 (0 ppm), Formula C9HCl2O3S" -260.85828 157998 "Theoretical m/z 260.859369, Mass diff 0.001 (4.17 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85522 190102 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.86325 12749 -264.85232 116277 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -266.84949 43460 -269.81134 502628 -270.81482 27554 -270.90463 14000 "Theoretical m/z 270.909844, Mass diff 0.005 (0 ppm), Formula C5H7Cl4O4" -271.80841 980783 -272.81171 56106 -273.80545 782545 -273.8656 32540 -274.80905 42694 -274.87381 158136 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.80243 331642 -275.86316 70271 -276.80551 12792 -276.87085 255121 "Theoretical m/z 276.868458, Mass diff -0.003 (0 ppm), Formula C9Cl3O2S" -277.79938 78220 -277.85971 57912 -278.86783 167746 -279.87131 16551 -280.86487 54385 "Theoretical m/z 280.863373, Mass diff -0.002 (0 ppm), Formula C8Cl3O3S" -281.04977 25771 -286.87372 122786 "Theoretical m/z 286.87503, Mass diff 0.001 (4.57 ppm), SMILES C1(=C(C2(C(C)C(C)C1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C9H9Cl5-5H]+, Rule of HR True" -288.87082 203556 "Theoretical m/z 288.867891, Mass diff -0.003 (0 ppm), Formula C6H7Cl6" -289.87405 11856 -290.86786 125539 -292.86511 43365 "Theoretical m/z 292.863373, Mass diff -0.002 (0 ppm), Formula C9Cl3O3S" -308.83469 20591 "Theoretical m/z 308.836053, Mass diff 0.001 (4.41 ppm), SMILES C1(=C(C2(C(C)CC1(C2(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C8H6Cl6-3H]+, Rule of HR True" -310.83197 36562 "Theoretical m/z 310.836985, Mass diff 0.004 (0 ppm), Formula C4H5Cl6O3" -312.82864 29301 -354.8298 31804 -356.82696 48809 "Theoretical m/z 356.824706, Mass diff -0.003 (0 ppm), Formula C5H7Cl6O3S" -358.82431 39222 -384.84064 167429 "Theoretical m/z 384.842395, Mass diff 0.002 (4.56 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3Cl)Cl)Cl)Cl)Cl), Annotation [C9H7Cl5O4S-H]+, Rule of HR True" -385.8447 14415 -386.83771 270680 "Theoretical m/z 386.8319, Mass diff -0.006 (0 ppm), Formula C9H5Cl6O4" -387.84058 26843 -388.83456 184373 -389.83795 15376 -390.83173 60628 -419.80957 59112 "Theoretical m/z 419.81125, Mass diff 0.002 (4 ppm), SMILES O=S1(=O)(OCC2C(CO1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl), Annotation [C9H6Cl6O4S]+, Rule of HR False" -421.80637 113096 -423.80322 87925 -425.80032 34503 - -NAME: Endrin ketone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2430.1 -PRECURSORMZ: 381.86227 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: IZHZFAQWVKBTSL-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C3C4C1C(=O)C2C5(C3(C(C4(C5Cl)Cl)(Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 234 -70.07741 143563 -71.08521 96487 -72.98366 71606 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01479 39699 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 82203 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03824 158965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04608 22292 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0539 192355 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92523 23414 -80.06168 19959 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -81.06955 18686 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -81.92323 31492 -82.9446 68004 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.04878 32309 "Theoretical m/z 83.049139, Mass diff 0 (4.33 ppm), SMILES O=C(CC)CC, Annotation [C5H9O-2H]+, Rule of HR False" -83.08518 27467 -83.97579 31263 -84.09302 131523 -84.94167 111036 -84.9836 63454 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.1008 332139 -86.01472 82131 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.50701 189172 -87.02257 114608 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50552 68289 -88.03037 21427 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03818 61838 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.48755 32355 -92.04915 67373 -95.93883 18757 -96.98357 66559 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01476 42847 -98.10859 84829 -98.99919 213661 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11641 91770 -100.05146 54383 -101.01485 279694 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04603 66891 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01187 72208 -103.05377 91463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48738 72390 -104.02522 44510 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.0616 45136 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.48598 79231 -105.03307 33199 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -105.06944 28936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -105.49382 20420 -106.0409 16265 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -106.9445 64891 "Theoretical m/z 106.944984, Mass diff 0 (4.52 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-5H]+, Rule of HR True" -107.04868 48328 "Theoretical m/z 107.049141, Mass diff 0 (-4.31 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.97562 22714 -108.05653 62331 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" -108.94157 117587 -110.95716 23408 -110.99912 72024 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -111.04357 68816 -112.0469 20920 -113.01477 256742 "Theoretical m/z 113.015803, Mass diff 0 (0 ppm), Formula C6H6Cl" -114.01816 45571 -115.05371 110289 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -118.04079 18856 "Theoretical m/z 118.041865, Mass diff 0.001 (0 ppm), Formula C8H6O" -118.94444 27113 "Theoretical m/z 118.94553, Mass diff 0.001 (0 ppm), Formula C4HCl2" -120.98338 26993 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.02779 25744 -122.47409 21207 -122.97802 21137 "Theoretical m/z 122.976831, Mass diff -0.002 (0 ppm), Formula C4H5Cl2" -122.99912 72682 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01464 42204 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.04584 44302 -128.06146 19523 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.05402 16851 -130.99091 21663 -132.96001 97552 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" -133.9678 17746 -134.97566 153791 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.00678 83817 -136.97269 151749 -137.03795 92699 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.00392 19427 -138.04572 97340 -139.00504 60671 -139.05356 442800 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05698 87651 -141.00194 19997 -141.0692 24927 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.94431 28431 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" -144.91803 17936 -144.98323 24666 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.96773 59534 -146.9756 298899 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" -147.96489 93473 -148.00662 38426 -148.9726 275474 -149.0226 315630 -150.02612 20134 -151.0114 65798 -151.02333 66746 -155.08487 18343 -156.95987 36727 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.97545 104421 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" -160.00665 34963 -160.9726 56382 -162.02211 74682 -164.01936 15828 -166.92082 71399 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" -168.91791 82481 -169.96742 79795 -170.91492 33794 "Theoretical m/z 170.917123, Mass diff 0.002 (0 ppm), Formula C4H2Cl3O" -170.97545 51006 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -171.95097 62465 -172.96585 66495 "Theoretical m/z 172.969158, Mass diff 0.003 (0 ppm), Formula C5H8Cl3" -173.01434 330162 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -174.02223 79629 -175.01141 135644 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" -175.03003 321016 "Theoretical m/z 175.031453, Mass diff 0.001 (0 ppm), Formula C11H8Cl" -176.03337 40253 -177.02695 68344 -179.92856 116060 -180.93643 123336 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" -181.92557 144962 -182.97539 306637 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.92278 71251 -183.96478 30358 -184.97243 168229 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -186.96954 18983 -189.05368 17819 -192.93634 152546 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" -193.94417 47215 -194.93347 144418 -195.98305 162125 -196.9305 89444 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" -196.99088 40597 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" -197.98024 83921 -198.98819 23787 -200.88165 30140 "Theoretical m/z 200.883236, Mass diff 0.001 (0 ppm), Formula C5HCl4" -202.87869 43298 -203.92853 37175 -204.87569 17038 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -205.94405 108981 -206.91554 55703 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" -206.9753 174654 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -207.03139 45704 -207.94118 129924 -208.0305 48544 -208.93129 203657 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.99092 601713 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.9803 62610 -209.99904 171381 -210.92833 98741 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" -210.98798 311232 -211.99586 69784 -212.92531 26170 -212.98514 45143 -213.88946 153895 -214.89742 56175 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.88652 184444 -216.93626 229026 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88362 83809 -218.93327 241613 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.93662 19018 -220.93036 54831 -220.94887 111372 "Theoretical m/z 220.945836, Mass diff -0.004 (0 ppm), Formula C6H9Cl4" -226.89712 58816 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -228.89429 66042 -229.94388 54641 -230.8914 33978 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -231.94128 51902 -232.94873 17083 -235.97815 34294 -236.98593 28136 -237.97498 25222 -238.98288 19537 -240.89407 29910 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.88414 34496 -242.95184 657300 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.88148 29690 -243.96072 179676 -244.9489 835680 "Theoretical m/z 244.945836, Mass diff -0.004 (0 ppm), Formula C8H9Cl4" -245.95761 194053 -246.94592 386420 "Theoretical m/z 246.948423, Mass diff 0.002 (0 ppm), Formula C10H6Cl3O" -247.85043 409682 -247.95471 61746 -248.85931 43663 "Theoretical m/z 248.859913, Mass diff 0 (0 ppm), Formula C6H2Cl5" -248.96187 81359 "Theoretical m/z 248.964073, Mass diff 0.002 (0 ppm), Formula C10H8Cl3O" -249.84741 670461 -250.8564 125813 -251.84448 434528 -252.89418 144456 "Theoretical m/z 252.891214, Mass diff -0.004 (0 ppm), Formula C6H6Cl5" -253.84146 130265 -254.9099 79256 "Theoretical m/z 254.906864, Mass diff -0.004 (0 ppm), Formula C6H8Cl5" -255.83847 19195 -256.90665 16358 -260.85831 58504 "Theoretical m/z 260.859913, Mass diff 0.001 (0 ppm), Formula C7H2Cl5" -262.85535 88557 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -264.85236 54081 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -270.94687 75910 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" -272.94385 103146 -274.95941 40414 -275.84543 17719 -276.871 24253 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -276.91306 17744 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" -277.8421 29698 -277.92056 76491 -278.90997 30440 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" -278.92838 606903 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -279.91779 145190 -280.92545 848748 -281.04987 19063 -281.92783 118178 -282.92246 460402 -283.92471 40517 -284.91934 119307 -306.9231 88923 "Theoretical m/z 306.924554, Mass diff 0.001 (4.74 ppm), SMILES O=C1C2CC3C1C4(CC5C2C3C4(C5(Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.92023 157773 -310.91751 111738 -312.9324 67655 -314.90482 1019649 "Theoretical m/z 314.906305, Mass diff 0.001 (4.71 ppm), SMILES C1CC2C3C1CC4(CC2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H11Cl5-3H]+, Rule of HR True" -315.90808 122645 -316.90173 1582749 -317.90497 153447 -318.89877 1003052 -319.9021 112189 -320.89584 332499 -321.89929 37522 -322.89297 49473 -342.89948 161219 -343.90326 21600 -344.89645 260246 -345.89996 39810 -346.89365 172344 -347.89743 18869 -348.89062 51758 -349.87305 23590 -351.8707 45923 -353.86798 27688 - -NAME: trans-Chlordane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2079 -PRECURSORMZ: 409.78943 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6Cl8 -INCHIKEY: BIWJNBZANLAXMG-GPTKHRSPSA-N -INCHI: -SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 140 -70.0774 349496 -71.08521 247398 -72.98364 125087 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.99931 180742 "Theoretical m/z 74.999605, Mass diff 0 (3.93 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -82.94463 223835 "Theoretical m/z 82.94498, Mass diff 0 (4.22 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97579 115395 -84.09302 351272 -84.94169 332199 -84.98362 173653 "Theoretical m/z 84.983952, Mass diff 0 (3.91 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" -85.1008 878833 -86.01472 135233 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02254 166569 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.06166 396613 -95.97566 109394 -96.98356 264655 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.98208 119269 -98.01469 302475 -98.99919 486185 "Theoretical m/z 98.999602, Mass diff 0 (4.17 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" -100.00699 366115 -101.0148 208578 "Theoretical m/z 101.015252, Mass diff 0 (4.48 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" -102.00404 201660 -102.96251 106579 -106.94452 176669 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 144439 -108.9602 405372 "Theoretical m/z 108.960634, Mass diff 0 (3.98 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95716 149386 -114.96247 196680 -115.97038 106585 -116.90545 502556 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.9025 615306 -119.94297 253054 -120.94144 357718 -123.02226 139710 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -129.93657 112485 -131.95222 279092 -132.95071 417889 -133.94917 125048 -134.97568 293320 "Theoretical m/z 134.976281, Mass diff 0.001 (4.46 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" -136.97273 221778 -140.90529 324005 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90234 420468 -144.89931 209468 -156.95978 107777 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.95688 120578 -160.00659 309270 -162.00377 103321 -164.90509 152080 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90213 257199 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.9178 186558 -169.96753 199994 -171.96463 109101 -182.97537 205091 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97234 118094 -190.92058 325203 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91772 382134 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96736 295857 -194.9148 279659 -194.97527 159215 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.98312 472814 -197.98004 186747 -200.88162 213762 -202.87866 306826 -203.92847 361223 -204.8756 278869 -204.93649 135591 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92555 323618 -207.92259 109040 -215.88654 143230 -216.93625 265461 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88336 137360 -218.93321 301399 -220.93054 116642 -226.89722 273358 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88638 188959 -228.89433 319757 -229.92587 141712 -229.94398 754146 -230.89148 228888 -230.93324 127704 -231.94107 604616 -232.94423 98158 -233.93808 185848 -234.84259 1647535 "Theoretical m/z 234.843713, Mass diff 0.001 (4.78 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85103 282668 -236.8396 2692353 -237.84805 532176 -238.83666 1863714 -238.89763 116997 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" -239.84508 464036 -239.88628 189361 -240.83368 594993 -240.89446 163996 "Theoretical m/z 240.891214, Mass diff -0.004 (0 ppm), Formula C5H6Cl5" -241.88365 203692 -250.89731 152799 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.89418 249193 -254.90993 169571 -260.85818 869427 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85519 1425186 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" -263.90497 1589231 -264.85226 1203362 -264.91254 305031 -265.90198 1992619 -266.84943 304329 -266.91077 405038 -267.89905 932955 -268.90649 187772 -269.81134 1112481 -269.89609 203044 -271.80841 2202841 -272.81158 132172 -273.80548 1786018 -274.80847 176325 -275.8024 736620 -276.87067 127779 "Theoretical m/z 276.867891, Mass diff -0.003 (0 ppm), Formula C5H7Cl6" -277.79941 181447 -298.87354 712869 "Theoretical m/z 298.875564, Mass diff 0.001 (0 ppm), Formula C10H4Cl5" -299.88065 110618 -300.87057 1181892 -301.87936 185454 -302.86758 832710 -303.87518 109055 -304.86459 316491 -334.84998 474438 -336.84702 966695 -338.84406 853166 -340.8411 396941 -342.83771 115026 -370.82657 4340910 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" -371.82983 456282 -372.82352 9745980 -373.8269 1067702 -374.82056 9376621 -375.82398 1018617 -376.81754 4983295 -377.82089 510876 -378.81461 1574483 -379.81799 160619 -380.81162 291972 -407.7926 141779 -409.78943 162855 - -NAME: cis-Chlordane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2112.9 -PRECURSORMZ: 409.78925 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6Cl8 -INCHIKEY: BIWJNBZANLAXMG-KMMBHOGFSA-N -INCHI: -SMILES: C1C2C(C(C1Cl)Cl)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 158 -70.07741 188076 -71.08521 164267 -72.98364 123121 "Theoretical m/z 72.983954, Mass diff 0 (4.31 ppm), SMILES CCCCl, Annotation [C3H7Cl-5H]+, Rule of HR True" -74.01476 94408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -74.99932 215490 "Theoretical m/z 74.999605, Mass diff 0 (3.79 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -77.03824 124151 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.94462 223335 "Theoretical m/z 82.94498, Mass diff 0 (4.34 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97578 121520 -84.09301 254588 -84.94165 316920 -84.98361 169013 "Theoretical m/z 84.983952, Mass diff 0 (4.03 ppm), SMILES CCCCCl, Annotation [C4H9Cl-7H]+, Rule of HR True" -85.10079 371223 -86.01469 123597 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 169186 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.06165 256365 -95.97573 103805 -96.98357 324265 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01468 322705 -98.99918 487658 "Theoretical m/z 98.999602, Mass diff 0 (4.27 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-5H]+, Rule of HR True" -100.00698 511762 -100.99625 105110 -101.01485 250702 "Theoretical m/z 101.015252, Mass diff 0 (3.98 ppm), SMILES C1CCC(C1)Cl, Annotation [C5H9Cl-3H]+, Rule of HR True" -102.004 267907 -102.96256 132992 -103.05376 123712 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -106.9445 156835 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.97562 141365 -108.96016 482922 "Theoretical m/z 108.960634, Mass diff 0 (4.35 ppm), SMILES CC(CCl)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" -110.95717 227198 -113.96397 96482 -114.97185 213995 -115.97032 147128 -116.90546 438430 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90252 568369 -119.94296 257783 -120.89954 337171 -120.98344 200586 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -122.99898 164555 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -125.03791 102503 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04578 90784 -129.93654 118063 -130.9444 90226 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.95224 331678 -132.95073 461581 -132.98332 118254 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.94937 162268 -134.97566 395564 "Theoretical m/z 134.976281, Mass diff 0.001 (4.6 ppm), SMILES C1CC(C(C1)Cl)Cl, Annotation [C5H8Cl2-3H]+, Rule of HR True" -136.00688 105823 -136.97266 285780 -140.90529 306114 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90231 404038 -144.89934 177763 -156.95975 125103 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.9568 109666 -160.00661 342444 -162.00371 102802 -164.90518 152913 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.90218 265857 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -168.93637 253303 "Theoretical m/z 168.937858, Mass diff 0.001 (0 ppm), Formula C5H4Cl3" -169.96754 182989 -170.9335 133909 -171.96454 111411 -182.97524 191692 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -184.97243 114164 -190.92062 306060 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91772 346393 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -193.96742 345403 -194.91481 246727 -194.97522 137098 "Theoretical m/z 194.976831, Mass diff 0.001 (0 ppm), Formula C10H5Cl2" -195.98309 453389 -197.98016 186687 -200.88165 158971 -202.87869 286512 -203.9285 330379 -204.87587 247707 -204.93662 131860 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92552 330246 -207.92268 112729 -213.8896 87796 -215.88649 131010 -216.93625 311608 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88342 135852 -218.93327 335937 -220.93039 114453 -225.88927 88671 -226.89717 340856 -227.88652 195951 -228.89435 416828 -229.92598 139017 -229.94398 758801 -230.89143 283756 -230.93333 132558 -231.94101 635851 -233.93814 203959 -234.84258 1459338 "Theoretical m/z 234.843713, Mass diff 0.001 (4.83 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -235.85138 162479 -236.83962 2528259 -237.84831 360735 -238.83666 1761046 -238.89726 174789 "Theoretical m/z 238.898886, Mass diff 0.001 (0 ppm), Formula C8H3Cl4" -239.84526 376572 -239.88632 178049 -240.83368 708240 -240.8941 179105 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.8835 178462 -242.83087 174734 -250.89714 205507 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -252.8943 249798 -254.90999 166028 -260.85818 931228 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -262.85522 1583974 "Theoretical m/z 262.852241, Mass diff -0.004 (0 ppm), Formula C4H5Cl6" -263.90494 1702255 -264.85223 986196 -264.91263 293900 -265.90198 2124368 -266.84927 286645 -266.9097 356102 -267.89902 1012990 -268.90793 150503 -269.81137 1045692 -269.89597 224764 -271.80838 2030712 -272.81116 110013 -273.80545 1631470 -274.80859 166895 -274.87381 100593 "Theoretical m/z 274.875024, Mass diff 0.001 (4.42 ppm), SMILES C1(=C(C2(C(C)CC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C8H7Cl5-3H]+, Rule of HR True" -275.80237 715686 -276.871 132602 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -277.79947 164102 -284.81592 98771 -298.87351 931421 "Theoretical m/z 298.875564, Mass diff 0.002 (0 ppm), Formula C10H4Cl5" -299.88107 133731 -300.87057 1541904 -301.87787 263187 -302.86764 1031353 -303.87512 149238 -304.86462 360160 -334.85001 697995 -336.84705 1377728 -337.85007 129525 -338.84396 1144466 -339.84714 91712 -340.84106 490954 -342.83829 143079 -370.82657 3843396 "Theoretical m/z 370.828357, Mass diff 0.002 (4.82 ppm), SMILES C2(=C(C3(C1C(CCC1Cl)C2(C3(Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C10H7Cl7-H]+, Rule of HR True" -371.8298 385107 -372.82352 8577957 -373.8269 843867 -374.82053 8305628 -375.82385 795396 -376.81754 4364256 -377.82092 463355 -378.81454 1386805 -379.81805 150836 -380.81183 260868 -407.79233 201484 -409.78925 270967 -411.78635 168106 - -NAME: Endrin aldehyde -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2275.8 -PRECURSORMZ: 373.01865 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: HCTWZIFNBBCVGM-UHFFFAOYSA-N -INCHI: -SMILES: C1C(C2C3C1C4C5(C2(C(C3(C45Cl)Cl)(Cl)Cl)Cl)Cl)C=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 279 -70.07766 69710 -71.08547 63852 -72.98389 64507 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01504 30925 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02291 55395 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03853 117129 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 22102 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.0542 89419 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92557 19428 -81.06986 33408 "Theoretical m/z 81.070425, Mass diff 0 (0 ppm), Formula C6H9" -81.92356 16261 -82.94489 55727 "Theoretical m/z 82.94498, Mass diff 0 (1.09 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97608 44335 -84.09335 129554 -84.98392 130635 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.06476 89014 "Theoretical m/z 85.064792, Mass diff 0 (0.38 ppm), SMILES O=CC(C)CC, Annotation [C5H10O-H]+, Rule of HR True" -85.10112 235066 -86.01504 96716 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10446 19075 -86.50732 83929 -87.02289 90530 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50579 22131 -89.03851 39308 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 19274 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -92.04943 17909 -94.04129 42559 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.0491 35318 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08548 32048 -95.97615 44289 -96.98392 84748 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01507 44622 -98.99958 187511 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11678 19698 -100.00734 29399 -101.01521 285292 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04639 46308 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.01218 80585 -103.05416 88763 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48776 102827 -104.02561 25586 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -104.06198 23664 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.48634 71061 -105.06983 18200 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.94491 88680 "Theoretical m/z 106.944981, Mass diff 0 (0.66 ppm), SMILES C(CCCl)Cl, Annotation [C3H5Cl2-4H]+, Rule of HR False" -107.97598 52399 -108.94195 135309 -108.98389 83373 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -110.01502 50462 -110.99954 53692 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -111.02274 78742 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -113.0385 86447 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.99439 86250 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" -115.05415 118477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.90588 33428 "Theoretical m/z 116.906558, Mass diff 0 (0 ppm), Formula CCl3" -116.98684 27958 -118.90299 50747 -119.97595 14458 -120.90014 14599 -120.96053 148646 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" -121.06468 43210 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -121.47601 20805 -122.47456 20747 -122.95754 142207 -122.99947 75477 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -124.99647 20737 -125.01524 54398 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.04631 39666 -129.01004 76723 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" -130.94487 56971 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.04907 31214 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -131.08542 43619 -132.96053 175022 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -132.98381 28335 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.96832 29838 -134.95755 137974 -136.00732 42407 -136.97321 37370 -137.01514 49079 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -137.03848 179104 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -138.04626 129333 -139.05408 329230 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.05745 42737 -140.9059 43458 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" -142.94478 80963 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" -144.94189 44305 -145.96831 71247 -146.99939 194728 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" -147.9653 76567 -148.9554 282938 "Theoretical m/z 148.956095, Mass diff 0 (0 ppm), Formula C5H3Cl2O" -149.02313 378734 -150.95245 131017 -151.0239 29297 -152.94939 21278 -155.08519 19066 -156.9605 54615 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.97606 155730 "Theoretical m/z 158.976831, Mass diff 0 (0 ppm), Formula C7H5Cl2" -160.00719 41004 -160.97316 91429 -162.02292 71290 -162.97041 21042 -166.92142 56641 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" -167.07265 15952 -167.929 15603 -168.08052 15791 -168.93727 115304 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" -169.96822 65755 -170.93425 104938 -170.99928 56213 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" -171.95151 91045 -172.00688 87885 -172.96629 55642 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" -173.015 597376 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02286 108547 -175.01204 256667 -177.06953 17051 -177.91338 17976 -179.9292 95574 -180.0805 31454 -180.96043 121150 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" -181.96816 167455 -182.93408 96297 -182.97598 272567 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" -183.9651 83829 -184.93195 250541 "Theoretical m/z 184.932773, Mass diff 0 (0 ppm), Formula C5H4Cl3O" -184.97301 120749 -186.92908 130568 -188.92613 34939 -189.05437 15483 -190.92137 30395 "Theoretical m/z 190.922208, Mass diff 0 (0 ppm), Formula C7H2Cl3" -192.93704 142511 "Theoretical m/z 192.937858, Mass diff 0 (0 ppm), Formula C7H4Cl3" -193.94473 114838 -194.09636 25501 -194.93414 120898 -195.98386 234454 -196.93117 71745 "Theoretical m/z 196.932773, Mass diff 0.001 (0 ppm), Formula C6H4Cl3O" -196.99182 35045 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" -197.98088 100027 -198.9752 19199 "Theoretical m/z 198.971745, Mass diff -0.004 (0 ppm), Formula C9H5Cl2O" -199.97838 16540 -200.88222 26297 "Theoretical m/z 200.883236, Mass diff 0 (0 ppm), Formula C5HCl4" -202.01762 37486 -202.03542 16639 -202.898 140663 "Theoretical m/z 202.898886, Mass diff 0 (0 ppm), Formula C5H3Cl4" -203.92937 92787 -204.89516 189353 -205.92628 97640 -206.89232 108926 "Theoretical m/z 206.8938, Mass diff 0.001 (0 ppm), Formula C4H3Cl4O" -206.97609 435046 "Theoretical m/z 206.976831, Mass diff 0 (0 ppm), Formula C11H5Cl2" -207.92337 29913 -207.98392 138324 -208.9316 23337 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.97319 218327 "Theoretical m/z 208.969158, Mass diff -0.005 (0 ppm), Formula C8H8Cl3" -208.99174 670375 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -209.98106 153862 -210.1275 255690 -210.96982 37193 -210.98877 323757 -211.13086 47197 -211.99184 48362 -212.98561 43623 -213.89035 115435 -214.89815 162379 "Theoretical m/z 214.898886, Mass diff 0 (0 ppm), Formula C6H3Cl4" -215.88736 172210 -216.89522 184836 -216.93707 474981 "Theoretical m/z 216.937858, Mass diff 0 (0 ppm), Formula C9H4Cl3" -217.88449 130188 -217.94017 61288 -218.93411 386336 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.98372 62304 -220.93141 165654 "Theoretical m/z 220.932225, Mass diff 0.001 (3.69 ppm), SMILES O=CC1CCC(C1)C(C(Cl)Cl)Cl, Annotation [C8H11Cl3O-7H]+, Rule of HR True" -221.98091 21368 -222.9292 70423 "Theoretical m/z 222.925101, Mass diff -0.005 (0 ppm), Formula C5H7Cl4O" -225.04266 29687 -226.89813 95898 "Theoretical m/z 226.898886, Mass diff 0 (0 ppm), Formula C7H3Cl4" -228.8951 123223 "Theoretical m/z 228.891214, Mass diff -0.004 (0 ppm), Formula C4H6Cl5" -229.94501 96456 -230.8921 77588 "Theoretical m/z 230.8938, Mass diff 0.001 (0 ppm), Formula C6H3Cl4O" -231.942 95403 -233.939 33374 -234.84355 16907 "Theoretical m/z 234.843719, Mass diff 0 (0.72 ppm), SMILES C1C(C1(C(C(Cl)Cl)Cl)Cl)Cl, Annotation [C5H5Cl5-5H]+, Rule of HR True" -234.94756 33735 "Theoretical m/z 234.948423, Mass diff 0 (0 ppm), Formula C9H6Cl3O" -236.01064 17377 -236.84055 36333 -236.98682 65605 "Theoretical m/z 236.987395, Mass diff 0 (0 ppm), Formula C12H7Cl2O" -237.89015 22523 -238.83766 15051 "Theoretical m/z 238.839178, Mass diff 0.001 (0 ppm), Formula C4Cl5O" -238.89819 19554 -239.88742 57005 -240.93698 91511 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" -241.9033 82652 -242.9342 116973 "Theoretical m/z 242.930186, Mass diff -0.005 (0 ppm), Formula C8H7Cl4" -242.95277 1053318 "Theoretical m/z 242.953508, Mass diff 0 (0 ppm), Formula C11H6Cl3" -243.94267 43290 -243.96166 271982 -244.88983 65056 "Theoretical m/z 244.886128, Mass diff -0.004 (0 ppm), Formula C4H6Cl5O" -244.94983 943396 "Theoretical m/z 244.945836, Mass diff -0.005 (0 ppm), Formula C8H9Cl4" -245.95869 246944 -246.88713 18150 -246.94687 314425 "Theoretical m/z 246.947878, Mass diff 0.001 (4.08 ppm), SMILES O=CC1CC2C(CCl)C(C(C2(C1))Cl)Cl, Annotation [C10H12Cl3O-6H]+, Rule of HR False" -246.96527 30216 -247.85133 896008 -247.95462 49544 -248.86015 103692 "Theoretical m/z 248.859913, Mass diff -0.001 (0 ppm), Formula C6H2Cl5" -248.94389 39204 -249.84836 1445287 -250.85713 313049 -251.8454 979057 -252.89519 308096 "Theoretical m/z 252.891214, Mass diff -0.005 (0 ppm), Formula C6H6Cl5" -253.8425 331838 -253.94466 107990 -254.89218 154293 "Theoretical m/z 254.8938, Mass diff 0.001 (0 ppm), Formula C8H3Cl4O" -254.91095 61563 "Theoretical m/z 254.906864, Mass diff -0.005 (0 ppm), Formula C6H8Cl5" -255.83946 48480 -255.90091 237915 -256.88937 29643 -256.94946 39760 "Theoretical m/z 256.945836, Mass diff -0.004 (0 ppm), Formula C9H9Cl4" -257.89789 225004 -259.89496 83915 -260.85916 59776 "Theoretical m/z 260.859913, Mass diff 0 (0 ppm), Formula C7H2Cl5" -261.89209 15854 -262.85632 90483 "Theoretical m/z 262.852241, Mass diff -0.005 (0 ppm), Formula C4H5Cl6" -263.90598 33824 -264.85306 59563 "Theoretical m/z 264.854828, Mass diff 0.001 (0 ppm), Formula C6H2Cl5O" -264.91385 23129 -265.90314 34286 -266.91074 33347 -267.90006 14581 -268.90814 17456 "Theoretical m/z 268.90945, Mass diff 0.001 (0 ppm), Formula C9H5Cl4O" -270.94775 81117 "Theoretical m/z 270.948423, Mass diff 0 (0 ppm), Formula C12H6Cl3O" -271.95517 28767 -272.94479 83683 "Theoretical m/z 272.940751, Mass diff -0.005 (0 ppm), Formula C9H9Cl4O" -273.95328 27517 -274.94168 28411 -276.91376 252920 "Theoretical m/z 276.914536, Mass diff 0 (0 ppm), Formula C11H5Cl4" -277.92239 48285 -278.92941 935692 "Theoretical m/z 278.930186, Mass diff 0 (0 ppm), Formula C11H7Cl4" -279.93222 128767 -280.92645 933456 -281.21356 22409 -281.92923 124634 -282.92358 403292 "Theoretical m/z 282.925101, Mass diff 0.001 (0 ppm), Formula C10H7Cl4O" -283.9733 26824 -284.92062 79420 -286.87482 37221 "Theoretical m/z 286.875024, Mass diff 0 (0.71 ppm), SMILES C1C2CC3(C4(C1C4(C2(C3(Cl)Cl)Cl))Cl)Cl, Annotation [C9H7Cl5-3H]+, Rule of HR True" -288.91382 138897 "Theoretical m/z 288.914536, Mass diff 0 (0 ppm), Formula C12H5Cl4" -289.92212 53679 -290.86862 34260 "Theoretical m/z 290.870478, Mass diff 0.001 (0 ppm), Formula C8H4Cl5O" -290.91083 151464 -291.91879 59835 -292.90793 57352 "Theoretical m/z 292.908892, Mass diff 0.001 (3.28 ppm), SMILES O=CC1CC2C(C1)C(C3(C2C3(CCl)Cl)Cl)Cl, Annotation [C11H11Cl4O-6H]+, Rule of HR False" -293.91565 27152 -304.86645 18245 "Theoretical m/z 304.862806, Mass diff -0.004 (0 ppm), Formula C6H7Cl6O" -306.92426 104934 "Theoretical m/z 306.924554, Mass diff 0 (0.96 ppm), SMILES O=CC1CC2C3C1C4(C5(C2C5(C3C4(Cl)Cl))Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.9213 143263 -309.92465 15766 -310.91852 73613 -312.89038 47643 "Theoretical m/z 312.89068, Mass diff 0 (0.96 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-3H]+, Rule of HR True" -314.90591 261816 "Theoretical m/z 314.90633, Mass diff 0 (1.33 ppm), SMILES C1CC3C4C1C2C5C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5-H]+, Rule of HR True" -315.90927 32589 -316.90286 345290 -317.90613 39270 -318.89993 210340 "Theoretical m/z 318.901239, Mass diff 0.001 (4.1 ppm), SMILES O=CC1CCC2C1C(C(C2(CCl)Cl)(Cl)Cl)Cl, Annotation [C10H11Cl5O-3H]+, Rule of HR True" -319.90341 19524 -320.89712 65068 -322.83258 26554 -324.82932 19946 "Theoretical m/z 324.831506, Mass diff 0.002 (0 ppm), Formula C8H3Cl6O" -324.89056 32276 "Theoretical m/z 324.891214, Mass diff 0 (0 ppm), Formula C12H6Cl5" -326.88721 51953 "Theoretical m/z 326.883541, Mass diff -0.004 (0 ppm), Formula C9H9Cl6" -328.88467 39044 "Theoretical m/z 328.885583, Mass diff 0.001 (2.78 ppm), SMILES O=CCC2C3CC1C4C1(C2(C(C34Cl)(Cl)Cl)Cl)Cl, Annotation [C11H9Cl5O-3H]+, Rule of HR True" -330.88171 19628 "Theoretical m/z 330.878456, Mass diff -0.004 (0 ppm), Formula C8H9Cl6O" -342.9007 668237 "Theoretical m/z 342.901233, Mass diff 0.001 (1.56 ppm), SMILES O=CC1CC2C4C1C5(C3(C2C3C4(C5(Cl)Cl)Cl)Cl)Cl, Annotation [C12H9Cl5O-H]+, Rule of HR True" -343.90418 89954 -344.8978 1083137 -345.90112 141636 -346.89484 688884 -347.89832 88802 -348.89182 231349 -349.8952 30482 -350.88846 40168 - -NAME: Endrin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2205.3 -PRECURSORMZ: 350.88831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl6O -INCHIKEY: DFBKLUNHFCTMDC-UHFFFAOYSA-N -INCHI: -SMILES: C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 247 -71.0852 44156 -72.98364 68704 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01476 60374 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02262 84647 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03823 325373 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05389 431896 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92526 37130 -80.05724 47095 -81.03316 1105068 "Theoretical m/z 81.033494, Mass diff 0 (4.13 ppm), SMILES O1C2CCCC12, Annotation [C5H8O-3H]+, Rule of HR True" -81.92322 51159 -82.04096 207078 -82.9446 104024 "Theoretical m/z 82.94498, Mass diff 0 (4.58 ppm), SMILES C(Cl)Cl, Annotation [CH2Cl2-H]+, Rule of HR True" -83.97581 64244 -84.09302 78416 -84.98363 130343 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.00694 182539 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06446 120464 "Theoretical m/z 85.064794, Mass diff 0 (3.93 ppm), SMILES O1C2CCCC12, Annotation [C5H8O+H]+, Rule of HR True" -86.01469 140261 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.507 97168 -87.02255 123074 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.50559 33625 -89.03818 63949 "Theoretical m/z 89.038579, Mass diff 0 (4.48 ppm), SMILES C1CC2CCC1C2, Annotation [C7H12-7H]+, Rule of HR True" -95.04875 83048 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.97568 56647 -96.98357 136937 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01467 118728 -98.10858 95302 -98.99918 246253 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -101.01483 247301 "Theoretical m/z 101.015803, Mass diff 0 (0 ppm), Formula C5H6Cl" -102.04595 40427 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05376 68219 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -103.48741 52474 -104.48593 43963 -105.03303 41909 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -105.06945 47082 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.9445 146522 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -107.04867 47600 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.97565 82870 -108.05648 34048 "Theoretical m/z 108.056967, Mass diff 0 (4.51 ppm), SMILES O2C3C1CCC(C1)C23, Annotation [C7H10O-2H]+, Rule of HR False" -108.94151 175278 -108.98354 78731 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -110.01466 30656 -110.99911 94232 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" -113.01472 376508 "Theoretical m/z 113.015803, Mass diff 0.001 (0 ppm), Formula C6H6Cl" -114.0459 37613 -115.01176 125021 -115.05371 127518 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.9054 80957 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90247 94046 -119.97558 51768 -120.98335 106103 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.06416 72736 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.99899 97101 "Theoretical m/z 123.000153, Mass diff 0.001 (0 ppm), Formula C7H4Cl" -125.01472 56652 "Theoretical m/z 125.015803, Mass diff 0.001 (0 ppm), Formula C7H6Cl" -126.0458 56938 -129.00946 59148 "Theoretical m/z 129.010717, Mass diff 0.001 (0 ppm), Formula C6H6ClO" -129.06932 77817 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -129.93657 37795 -130.94437 83961 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.08482 33866 -131.93359 45010 -132.01999 43179 -132.96002 184741 "Theoretical m/z 132.96118, Mass diff 0.001 (0 ppm), Formula C5H3Cl2" -132.98329 56278 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -134.97565 204368 "Theoretical m/z 134.976831, Mass diff 0.001 (0 ppm), Formula C5H5Cl2" -136.00678 78536 -136.97266 80449 -137.03793 216722 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.04575 115672 -139.00508 77676 -139.05357 442467 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.0613 62527 -140.90533 96608 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.00217 31165 -142.90236 132100 -144.94142 62475 -145.9677 73321 -146.97556 489055 "Theoretical m/z 146.976831, Mass diff 0.001 (0 ppm), Formula C6H5Cl2" -146.9988 107130 "Theoretical m/z 147.000153, Mass diff 0.001 (0 ppm), Formula C9H4Cl" -147.96486 120061 -148.9726 346586 -149.02257 522794 -150.02594 29881 -150.95183 113865 -151.01164 73234 -156.95976 75272 "Theoretical m/z 156.96118, Mass diff 0.001 (0 ppm), Formula C7H3Cl2" -158.97546 153033 "Theoretical m/z 158.976831, Mass diff 0.001 (0 ppm), Formula C7H5Cl2" -160.00671 65783 -160.9725 86812 -162.02225 114471 -162.97028 51586 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" -164.90523 28957 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" -166.92078 159265 "Theoretical m/z 166.922208, Mass diff 0.001 (0 ppm), Formula C5H2Cl3" -168.91783 153779 -169.96759 134455 -170.93372 92311 -170.99872 49555 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -171.96462 118590 -172.96584 51936 -173.01436 545985 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -174.02234 93220 -174.97026 110701 "Theoretical m/z 174.971745, Mass diff 0.001 (0 ppm), Formula C7H5Cl2O" -175.01137 380280 "Theoretical m/z 175.008131, Mass diff -0.004 (0 ppm), Formula C8H9Cl2" -176.96745 101927 "Theoretical m/z 176.964073, Mass diff -0.004 (0 ppm), Formula C4H8Cl3O" -177.02713 33218 -179.92857 96946 -180.93637 251725 "Theoretical m/z 180.937858, Mass diff 0.001 (0 ppm), Formula C6H4Cl3" -181.92564 158623 -182.97534 471387 "Theoretical m/z 182.976831, Mass diff 0.001 (0 ppm), Formula C9H5Cl2" -183.96426 75621 -184.97237 241174 "Theoretical m/z 184.969158, Mass diff -0.004 (0 ppm), Formula C6H8Cl3" -190.92065 311253 "Theoretical m/z 190.922208, Mass diff 0.001 (0 ppm), Formula C7H2Cl3" -192.91774 562180 "Theoretical m/z 192.914536, Mass diff -0.004 (0 ppm), Formula C4H5Cl4" -192.9363 263332 "Theoretical m/z 192.937858, Mass diff 0.001 (0 ppm), Formula C7H4Cl3" -193.96751 98768 -194.93336 359537 "Theoretical m/z 194.930186, Mass diff -0.004 (0 ppm), Formula C4H7Cl4" -195.94139 66022 -195.98315 239435 -196.93053 110977 "Theoretical m/z 196.932773, Mass diff 0.002 (0 ppm), Formula C6H4Cl3O" -196.9911 33700 "Theoretical m/z 196.992481, Mass diff 0.001 (0 ppm), Formula C10H7Cl2" -197.98015 105494 -200.88165 95577 -202.01695 41671 -202.87872 137898 -203.92841 160184 -204.87592 152713 "Theoretical m/z 204.87815, Mass diff 0.002 (0 ppm), Formula C4HCl4O" -204.93649 94281 "Theoretical m/z 204.937858, Mass diff 0.001 (0 ppm), Formula C8H4Cl3" -205.92558 187951 -206.91551 32197 "Theoretical m/z 206.917123, Mass diff 0.001 (0 ppm), Formula C7H2Cl3O" -206.93344 159958 -206.97527 454937 "Theoretical m/z 206.976831, Mass diff 0.001 (0 ppm), Formula C11H5Cl2" -207.03131 76030 -207.92264 74267 -207.98317 222970 -208.93094 140357 "Theoretical m/z 208.932773, Mass diff 0.001 (0 ppm), Formula C7H4Cl3O" -208.9723 322319 "Theoretical m/z 208.969158, Mass diff -0.004 (0 ppm), Formula C8H8Cl3" -208.99092 904294 "Theoretical m/z 208.992481, Mass diff 0.001 (0 ppm), Formula C11H7Cl2" -209.98024 210769 -210.92821 93068 "Theoretical m/z 210.925101, Mass diff -0.004 (0 ppm), Formula C4H7Cl4O" -210.98796 413686 -211.99588 43067 -212.9852 45077 -213.88945 222278 -214.89737 100325 "Theoretical m/z 214.898886, Mass diff 0.001 (0 ppm), Formula C6H3Cl4" -215.88657 280436 -216.93626 437911 "Theoretical m/z 216.937858, Mass diff 0.001 (0 ppm), Formula C9H4Cl3" -217.88359 196204 -217.93956 43177 -218.93329 407366 "Theoretical m/z 218.930186, Mass diff -0.004 (0 ppm), Formula C6H7Cl4" -219.88065 32038 -219.93634 53942 -220.9304 160000 "Theoretical m/z 220.932773, Mass diff 0.002 (0 ppm), Formula C8H4Cl3O" -224.88158 45372 "Theoretical m/z 224.883236, Mass diff 0.001 (0 ppm), Formula C7HCl4" -225.88969 87105 -226.89731 209613 "Theoretical m/z 226.898886, Mass diff 0.001 (0 ppm), Formula C7H3Cl4" -227.88649 110456 -228.89441 229052 -229.88367 56554 -229.94398 137103 -230.8916 105360 "Theoretical m/z 230.8938, Mass diff 0.002 (0 ppm), Formula C6H3Cl4O" -231.94101 132525 -233.93825 34078 -234.84261 225561 "Theoretical m/z 234.843713, Mass diff 0.001 (4.7 ppm), SMILES C1(=C(C(C(C1Cl)Cl)Cl)Cl)Cl, Annotation [C5H3Cl5-3H]+, Rule of HR True" -234.97041 33574 "Theoretical m/z 234.971745, Mass diff 0.001 (0 ppm), Formula C12H5Cl2O" -235.978 210533 -236.83964 359770 -236.9861 102825 "Theoretical m/z 236.987395, Mass diff 0.001 (0 ppm), Formula C12H7Cl2O" -237.84286 36087 -237.9749 136391 -238.83668 242751 "Theoretical m/z 238.839178, Mass diff 0.002 (0 ppm), Formula C4Cl5O" -238.89722 84839 "Theoretical m/z 238.898335, Mass diff 0.001 (4.67 ppm), SMILES C1CC2C(C1)C(C(C2Cl)(Cl)Cl)Cl, Annotation [C8H10Cl4-7H]+, Rule of HR True" -238.98323 54561 -239.88644 64740 -240.83365 80023 -240.89414 142373 "Theoretical m/z 240.891214, Mass diff -0.003 (0 ppm), Formula C5H6Cl5" -241.88362 67872 -241.90251 45786 -242.89162 132763 "Theoretical m/z 242.8938, Mass diff 0.002 (0 ppm), Formula C7H3Cl4O" -242.95183 1522071 "Theoretical m/z 242.953508, Mass diff 0.001 (0 ppm), Formula C11H6Cl3" -243.96028 435014 -244.88899 30404 -244.94887 1452671 -245.95744 406255 -246.94592 536318 -246.96526 103157 -247.85033 185761 -247.95459 119682 -248.85867 91519 "Theoretical m/z 248.859359, Mass diff 0.001 (2.77 ppm), SMILES C1CC(CCl)(C(C1Cl)(Cl)Cl)Cl, Annotation [C6H7Cl5-5H]+, Rule of HR True" -248.94299 76580 -249.84732 316553 -250.89714 322065 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.8445 229349 -252.89421 341222 -253.84158 49524 -253.94394 35721 -254.89133 203174 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -254.9101 69714 -255.94125 43008 -256.88876 66619 "Theoretical m/z 256.886128, Mass diff -0.003 (0 ppm), Formula C5H6Cl5O" -260.85818 1681579 "Theoretical m/z 260.859369, Mass diff 0.001 (4.56 ppm), SMILES C1(=C(C2(CCC1(C2Cl)Cl)Cl)Cl)Cl, Annotation [C7H5Cl5-3H]+, Rule of HR True" -261.86142 106344 -262.85519 2774326 "Theoretical m/z 262.852241, Mass diff -0.003 (0 ppm), Formula C4H5Cl6" -263.85837 209532 -264.85226 1781099 "Theoretical m/z 264.854828, Mass diff 0.002 (0 ppm), Formula C6H2Cl5O" -264.91272 34343 "Theoretical m/z 264.913975, Mass diff 0.001 (4.74 ppm), SMILES C1CC2CC1C3C2C(C(C3Cl)(Cl)Cl)Cl, Annotation [C10H12Cl4-7H]+, Rule of HR True" -265.85541 175811 -266.84924 558632 -266.90997 45055 "Theoretical m/z 266.906864, Mass diff -0.004 (0 ppm), Formula C7H8Cl5" -267.85257 58086 -268.84662 86841 -270.94666 234867 "Theoretical m/z 270.948423, Mass diff 0.001 (0 ppm), Formula C12H6Cl3O" -271.95532 67725 -272.94373 240239 "Theoretical m/z 272.940751, Mass diff -0.004 (0 ppm), Formula C9H9Cl4O" -273.95279 76133 -274.87412 64168 "Theoretical m/z 274.875564, Mass diff 0.001 (0 ppm), Formula C8H4Cl5" -274.9407 91493 -275.86301 36019 -276.87097 98692 "Theoretical m/z 276.867891, Mass diff -0.004 (0 ppm), Formula C5H7Cl6" -276.9126 260898 "Theoretical m/z 276.914536, Mass diff 0.001 (0 ppm), Formula C11H5Cl4" -277.92047 51500 -278.86786 63616 "Theoretical m/z 278.870478, Mass diff 0.002 (0 ppm), Formula C7H4Cl5O" -278.90988 279928 "Theoretical m/z 278.906864, Mass diff -0.004 (0 ppm), Formula C8H8Cl5" -278.92828 1091216 "Theoretical m/z 278.930186, Mass diff 0.001 (0 ppm), Formula C11H7Cl4" -279.93066 114150 -280.90704 127742 "Theoretical m/z 280.90945, Mass diff 0.002 (0 ppm), Formula C10H5Cl4O" -280.92538 1136761 -281.92822 78526 -282.92242 542975 -283.92624 37790 -284.91962 119216 -288.91266 54065 "Theoretical m/z 288.914536, Mass diff 0.001 (0 ppm), Formula C12H5Cl4" -290.91 43431 -291.91748 34447 -306.92306 133180 "Theoretical m/z 306.924554, Mass diff 0.001 (4.87 ppm), SMILES O1C2C1C3CC2C5C3C4(C(=C(C5(C4)Cl)Cl)Cl)Cl, Annotation [C12H10Cl4O-3H]+, Rule of HR True" -308.92001 195815 -310.91742 104240 -312.88895 60486 -314.90472 350922 -315.93558 35849 -316.90161 484119 -317.93268 29112 -318.89877 292555 "Theoretical m/z 318.901778, Mass diff 0.002 (0 ppm), Formula C10H8Cl5O" -320.896 92330 -342.89932 191609 -344.89645 305969 -346.89331 198975 -348.89053 60985 - -NAME: 4,4'-Dichlorodiphenyldichloroethylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2171.7 -PRECURSORMZ: 318.93619 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H8Cl4 -INCHIKEY: UCNVFOCBFJOQAL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -70.0774 155183 -71.0852 103739 -74.01478 124351 "Theoretical m/z 74.015103, Mass diff 0 (4.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02262 167447 "Theoretical m/z 75.022928, Mass diff 0 (4.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -84.09302 210845 -85.1008 366760 -87.02254 593616 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -87.52422 75802 -88.03036 293922 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -92.00304 82254 -98.01471 150577 -98.10858 179652 -99.02249 203350 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -105.01083 854421 -105.51256 141673 -106.00932 279741 -109.99128 146876 -110.98983 105478 -121.9912 364487 -122.49508 145299 -122.9897 501122 -122.999 295113 "Theoretical m/z 122.999605, Mass diff 0.001 (4.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.4936 115675 -123.99761 175720 -125.03805 86432 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.9717 69710 -137.03792 73364 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -139.97943 238095 -140.97795 215446 -141.97646 85041 -149.02255 142683 -150.04562 215113 -160.00667 74849 -163.05324 104871 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -169.96754 137050 -171.96463 99955 -174.04552 414589 -175.05333 354240 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06113 1549867 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06456 229644 -210.02205 749434 -211.02994 238680 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" -212.01906 294488 -213.02696 70900 -232.99092 204499 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -234.98775 99469 -243.98271 71308 -244.99086 124693 "Theoretical m/z 244.991937, Mass diff 0.001 (4.4 ppm), SMILES C=C(C1=CC=C(C=C1)Cl)C2=CC=C(C=C2)Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" -245.9986 6905354 -247.00192 1136909 -247.99559 4411794 -248.99889 683810 -249.99263 738276 -250.99591 112091 -279.95947 364614 -280.96762 545159 "Theoretical m/z 280.968616, Mass diff 0.001 (3.55 ppm), SMILES C=1C=C(C=CC=1C(=CCl)C2=CC=C(C=C2)Cl)Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" -281.95651 423240 -282.96472 510401 -283.95361 175396 -284.96176 140919 -315.93582 2516906 -316.93927 378792 -317.9328 3247069 -318.93619 500275 -319.92984 1518139 -320.93307 221463 -321.92688 356383 - -NAME: Methoxychlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2475.7 -PRECURSORMZ: 312.0289 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H15Cl3O2 -INCHIKEY: IAKOZHOLGAGEJT-UHFFFAOYSA-N -INCHI: -SMILES: COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -84.09302 143884 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10079 182252 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03818 124691 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.55257 241982 -115.0537 262049 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -132.05632 82288 "Theoretical m/z 132.057515, Mass diff 0.001 (0 ppm), Formula C9H8O" -139.05351 121994 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 281902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -151.05345 97496 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06126 507600 -153.06911 373220 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -165.06905 282003 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -169.0639 414728 "Theoretical m/z 169.06534, Mass diff 0.001 (0 ppm), Formula C12H9O" -180.05606 89121 -181.06383 288896 "Theoretical m/z 181.06534, Mass diff 0.001 (0 ppm), Formula C13H9O" -182.07176 104284 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" -183.07947 100629 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.08731 255718 -195.07942 381974 -196.08725 443373 -197.05873 241474 "Theoretical m/z 197.060255, Mass diff 0.001 (0 ppm), Formula C13H9O2" -209.01056 93357 "Theoretical m/z 209.01361, Mass diff 0.003 (0 ppm), Formula C8H11Cl2O2" -209.05879 88237 "Theoretical m/z 209.060255, Mass diff 0.001 (0 ppm), Formula C14H9O2" -211.07436 118082 "Theoretical m/z 211.075357, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-3H]+, Rule of HR True" -212.08218 617200 "Theoretical m/z 212.083182, Mass diff 0.001 (4.72 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -213.08527 93160 -223.0743 223612 "Theoretical m/z 223.075905, Mass diff 0.001 (0 ppm), Formula C15H11O2" -224.08241 172225 "Theoretical m/z 224.08373, Mass diff 0.001 (0 ppm), Formula C15H12O2" -225.04186 138854 "Theoretical m/z 225.04491, Mass diff 0.003 (0 ppm), Formula C9H15Cl2O2" -227.10552 8196691 -228.10883 1319270 -229.11247 100503 -238.09766 325510 -239.10605 218038 "Theoretical m/z 239.107205, Mass diff 0.001 (0 ppm), Formula C16H15O2" -240.1142 128209 -259.05084 105538 "Theoretical m/z 259.052582, Mass diff 0.001 (0 ppm), Formula C15H12ClO2" -273.06659 88608 "Theoretical m/z 273.067682, Mass diff 0.001 (4 ppm), SMILES O(C1=CC=C(C=C1)C(C2=CC=C(OC)C=C2)CCl)C, Annotation [C16H17ClO2-3H]+, Rule of HR True" -274.0744 453106 -275.07715 106237 -276.07126 151557 -308.0351 117140 - -NAME: 4,4'-Dichlorodiphenyldichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2264.4 -PRECURSORMZ: 319.92914 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10Cl4 -INCHIKEY: AHJKRLASYNVKDZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 60 -70.0774 151389 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 129111 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01475 68182 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02264 182423 "Theoretical m/z 75.022928, Mass diff 0 (3.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03825 64244 "Theoretical m/z 77.038578, Mass diff 0 (4.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -81.5265 166685 -84.09302 190393 -85.1008 446252 -86.10413 67800 -87.02257 146372 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03038 403611 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03819 56414 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.08514 53346 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.03342 186005 -98.10858 112486 -99.02248 94026 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.11639 128040 -99.51475 92305 -102.04595 106287 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -105.01081 56373 -122.99899 67438 "Theoretical m/z 122.999605, Mass diff 0.001 (5 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -129.06924 70217 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -133.01288 111729 -136.00679 156501 -137.0146 124047 "Theoretical m/z 137.015803, Mass diff 0.001 (0 ppm), Formula C8H6Cl" -138.0038 78206 -139.05359 89350 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -149.0226 73457 -150.04558 102389 -151.05347 66617 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -163.05339 324842 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -164.0612 334224 -165.06903 2093894 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0724 298921 -174.04549 69127 -175.05331 65993 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06111 530616 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06892 203756 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" -178.07678 301863 "Theoretical m/z 178.07825, Mass diff 0.001 (0 ppm), Formula C14H10" -179.08009 57635 -199.02988 760084 -200.03772 592682 -201.02693 324644 "Theoretical m/z 201.023781, Mass diff -0.004 (0 ppm), Formula C10H11Cl2" -202.0348 196313 -212.03769 790094 -213.04096 144431 -214.03473 220219 -232.99081 53460 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -235.00647 5249044 "Theoretical m/z 235.007587, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.00978 741282 -237.00345 3400773 -238.00678 450368 -239.00049 580053 -240.00397 75159 -245.99864 115654 -247.00679 128937 "Theoretical m/z 247.007577, Mass diff 0.001 (3.19 ppm), SMILES C=1C=C(C=CC=1C(C2=CC=C(C=C2)Cl)C)Cl, Annotation [C14H12Cl2-3H]+, Rule of HR True" -247.99574 149639 -249.00384 96025 -281.97519 258360 -283.9722 246609 - -NAME: 4,4'-Dichlorodiphenyltrichloroethane -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2348.1 -PRECURSORMZ: 321.927 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9Cl5 -INCHIKEY: YVGGHNCTFXOJCH-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -70.0774 182479 -71.0852 132671 -74.01475 112989 "Theoretical m/z 74.015103, Mass diff 0 (4.76 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02261 249224 "Theoretical m/z 75.022928, Mass diff 0 (4.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -81.5265 211116 -84.09302 213187 -85.10079 350260 -87.02257 323830 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03037 540792 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.0109 90285 -96.03341 257532 -98.01468 97101 -99.02249 206797 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -99.51475 104288 -105.01083 313854 -106.00937 201332 -106.01862 86757 -111.02238 86741 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -122.99902 285655 "Theoretical m/z 122.999605, Mass diff 0.001 (4.75 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.99752 121356 -136.00679 346716 -137.03801 122636 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -138.00385 155373 -149.0226 113058 -150.04568 172668 -151.05348 83713 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -163.05336 532502 "Theoretical m/z 163.054775, Mass diff 0.001 (0 ppm), Formula C13H7" -164.06113 494066 -165.06903 3201406 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" -166.0724 466219 -169.96754 97882 -170.97536 100060 "Theoretical m/z 170.976831, Mass diff 0.001 (0 ppm), Formula C8H5Cl2" -172.97228 105234 "Theoretical m/z 172.969158, Mass diff -0.004 (0 ppm), Formula C5H8Cl3" -174.04552 182006 -175.05319 165950 "Theoretical m/z 175.054775, Mass diff 0.001 (0 ppm), Formula C14H7" -176.06111 992239 "Theoretical m/z 176.0626, Mass diff 0.001 (0 ppm), Formula C14H8" -177.06905 259892 "Theoretical m/z 177.070425, Mass diff 0.001 (0 ppm), Formula C14H9" -178.07666 128711 -199.02988 1171017 -200.03772 933564 -201.02692 489479 -202.03476 307637 -210.02211 207521 -211.02995 86870 "Theoretical m/z 211.031453, Mass diff 0.001 (0 ppm), Formula C14H8Cl" -212.03767 1230874 -213.04086 190921 -214.03471 386574 -232.99083 85850 "Theoretical m/z 232.992481, Mass diff 0.001 (0 ppm), Formula C13H7Cl2" -235.00645 8248009 "Theoretical m/z 235.007587, Mass diff 0.001 (4.84 ppm), SMILES C1=CC=C(C(=C1)CC2=CC=C(C=C2)Cl)Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" -236.00978 1156442 -237.00345 5374692 -238.00676 755042 -239.00047 904912 -240.004 128646 -245.9986 1363760 -247.0018 283697 -247.9956 913012 -249.00378 187348 -249.99268 156837 -280.9675 176132 "Theoretical m/z 280.968622, Mass diff 0.001 (3.99 ppm), SMILES C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)CCl)Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" -281.97528 376584 -282.96439 220321 -283.97238 316434 -284.96204 90331 -285.96973 96242 -315.93585 257069 -317.93283 336227 -319.92996 159697 - -NAME: Tris(4-tert-butylphenyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3270.927 -PRECURSORMZ: 494.25787 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C30H39O4P -INCHIKEY: LORSVOJSXMHDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -77.03858 1168030 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.05426 4305622 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -103.05425 961852 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06992 1375163 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04916 3177476 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05423 4499365 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06202 1293889 "Theoretical m/z 116.062054, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06986 1626805 "Theoretical m/z 117.069879, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -121.10117 980518 "Theoretical m/z 121.101179, Mass diff 0 (0.07 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" -121.69753 1240532 -135.08041 2481456 "Theoretical m/z 135.080448, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -153.00992 1526436 "Theoretical m/z 153.010541, Mass diff 0 (0 ppm), Formula C7H6O2P" -169.00479 950106 "Theoretical m/z 169.005456, Mass diff 0 (0 ppm), Formula C7H6O3P" -178.07759 1639251 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02554 953625 "Theoretical m/z 179.025649, Mass diff 0 (0.61 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" -181.04117 1788671 "Theoretical m/z 181.041299, Mass diff 0 (0.71 ppm), SMILES O=POC1=CC=C(C=C1)C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" -183.05043 2025380 -197.06607 2711555 -204.07393 1848583 -211.11163 1055548 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -215.02559 1054205 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -218.08957 1289991 -232.10521 8888271 -232.6069 2683820 -339.07782 1064418 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" -367.10916 11536858 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11252 2654296 -407.14062 3774163 "Theoretical m/z 407.141221, Mass diff 0 (0 ppm), Formula C24H24O4P" -408.14423 1050314 -423.17215 5022270 "Theoretical m/z 423.171985, Mass diff 0 (0.39 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=C(C=C2)C(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C25H29O4P-H]+, Rule of HR True" -424.17554 1349647 -479.23438 87523200 "Theoretical m/z 479.234577, Mass diff 0 (0.41 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C29H37O4P-H]+, Rule of HR True" -480.2377 28076012 -481.24066 4730916 -494.25787 11570139 "Theoretical m/z 494.258057, Mass diff 0 (0.38 ppm), SMILES O=P(OC1=CC=C(C=C1)C(C)(C)C)(OC2=CC=C(C=C2)C(C)(C)C)OC3=CC=C(C=C3)C(C)(C)C, Annotation [C30H39O4P]+, Rule of HR False" -495.26129 3773766 - -NAME: Tri-n-butyl-phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1628.1 -PRECURSORMZ: 212.11266 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H27O4P -INCHIKEY: STCOOQWBFONSKY-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOP(=O)(OCCCC)OCCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -80.97363 807819 "Theoretical m/z 80.973606, Mass diff 0 (0.3 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.98147 910267 -98.98419 68846616 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -110.9842 1149639 "Theoretical m/z 110.98472, Mass diff 0 (0 ppm), Formula CH4O4P" -112.99982 1453962 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -124.99983 4417554 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -127.01547 1074788 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -137.03622 2686649 "Theoretical m/z 137.036213, Mass diff 0 (0.05 ppm), SMILES O=P(O)OCCCC, Annotation [C4H11O3P-H]+, Rule of HR True" -155.04668 4314190 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(O)(O)OCCCC, Annotation [C4H11O4P+H]+, Rule of HR True" -211.10933 1505282 "Theoretical m/z 211.109373, Mass diff 0 (0.2 ppm), SMILES O=P(O)(OCCCC)OCCCC, Annotation [C8H19O4P+H]+, Rule of HR True" - -NAME: Tris(1,3-dichloro-2-propyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2338.5 -PRECURSORMZ: 396.90875 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H15Cl6O4P -INCHIKEY: ASLWPAWFJZFCKF-UHFFFAOYSA-N -INCHI: -SMILES: C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -74.99965 6319492 "Theoretical m/z 74.999605, Mass diff 0 (0.61 ppm), SMILES CCCCl, Annotation [C3H7Cl-3H]+, Rule of HR True" -76.00298 266814 -76.99667 2874813 -78.99454 285915 "Theoretical m/z 78.994518, Mass diff 0 (0.28 ppm), SMILES OCCCl, Annotation [C2H5ClO-H]+, Rule of HR True" -80.97364 925590 "Theoretical m/z 80.973606, Mass diff 0 (0.42 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.06992 193301 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.9449 503876 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -84.94202 248063 -98.9842 16620463 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -100.98846 210744 -110.97624 283831 "Theoretical m/z 110.976284, Mass diff 0 (0.39 ppm), SMILES C(CCl)CCl, Annotation [C3H6Cl2-H]+, Rule of HR True" -116.9503 914313 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94738 355035 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -122.98415 779259 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" -134.98419 282861 "Theoretical m/z 134.98472, Mass diff 0 (0 ppm), Formula C3H4O4P" -136.99983 1463100 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" -140.99475 454191 "Theoretical m/z 140.995461, Mass diff 0 (0 ppm), Formula C3H6ClO4" -154.96587 3798854 "Theoretical m/z 154.965936, Mass diff 0 (0.43 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-3H]+, Rule of HR True" -156.96295 1237961 "Theoretical m/z 156.96118, Mass diff -0.002 (0 ppm), Formula C7H3Cl2" -158.96078 3250422 "Theoretical m/z 158.961398, Mass diff 0 (0 ppm), Formula C2H5ClO4P" -160.95784 1065140 "Theoretical m/z 160.956095, Mass diff -0.002 (0 ppm), Formula C6H3Cl2O" -172.97647 508938 "Theoretical m/z 172.977048, Mass diff 0 (0 ppm), Formula C3H7ClO4P" -174.97357 183462 "Theoretical m/z 174.971745, Mass diff -0.002 (0 ppm), Formula C7H5Cl2O" -190.94252 10967628 "Theoretical m/z 190.942615, Mass diff 0 (0.5 ppm), SMILES O=P(O)OC(CCl)CCl, Annotation [C3H7Cl2O3P-H]+, Rule of HR True" -191.94583 329078 -192.93956 7090506 "Theoretical m/z 192.937858, Mass diff -0.002 (0 ppm), Formula C7H4Cl3" -193.94292 210495 -194.93662 1143432 -208.95316 4753342 "Theoretical m/z 208.953184, Mass diff 0 (0.12 ppm), SMILES O=P(O)(O)OC(CCl)CCl, Annotation [C3H7Cl2O4P+H]+, Rule of HR True" -210.95018 3065885 "Theoretical m/z 210.948423, Mass diff -0.002 (0 ppm), Formula C7H6Cl3O" -212.94724 509498 -246.9688 261515 "Theoretical m/z 246.969376, Mass diff 0 (0 ppm), Formula C6H10Cl2O4P" -248.96585 186840 "Theoretical m/z 248.963896, Mass diff -0.003 (0 ppm), Formula C9H8Cl2O2P" -268.92993 3830139 "Theoretical m/z 268.929859, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCCl)OC(CCl)CCl, Annotation [C5H10Cl3O4P-H]+, Rule of HR True" -269.93341 183181 -270.92697 3698660 "Theoretical m/z 270.925101, Mass diff -0.002 (0 ppm), Formula C9H7Cl4O" -271.93036 211668 -272.92404 1211688 "Theoretical m/z 272.925494, Mass diff 0.001 (0 ppm), Formula C5H9Cl4O4" -300.91162 231363 "Theoretical m/z 300.911609, Mass diff 0 (0.04 ppm), SMILES O=P(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O3P-H]+, Rule of HR True" -302.90863 295260 "Theoretical m/z 302.906687, Mass diff -0.002 (0 ppm), Formula C9H8Cl4OP" -318.92209 1010514 "Theoretical m/z 318.922193, Mass diff 0 (0.32 ppm), SMILES O=P(O)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C6H11Cl4O4P+H]+, Rule of HR True" -320.9191 1305208 "Theoretical m/z 320.917252, Mass diff -0.002 (0 ppm), Formula C9H10Cl4O2P" -322.91614 666370 -358.93481 172166 -378.89883 3685283 "Theoretical m/z 378.898853, Mass diff 0 (0.06 ppm), SMILES O=P(OCCCl)(OC(CCl)CCl)OC(CCl)CCl, Annotation [C8H14Cl5O4P-H]+, Rule of HR True" -379.90225 293395 -380.89584 5874010 -381.89929 523402 -382.89285 3766356 "Theoretical m/z 382.8945, Mass diff 0.001 (0 ppm), Formula C8H13Cl6O4" -383.89627 335770 -384.88989 1170477 -386.8865 186789 - -NAME: Tri-o-cresyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2611.2 -PRECURSORMZ: 368.11697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: YSMRWXYRXBRSND-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C)OC3=CC=CC=C3C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -77.0386 3494679 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 1535856 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05425 1748019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -80.06206 328894 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -89.0386 5859728 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 3338974 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05425 9077754 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05761 770115 -104.06208 1014535 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.03354 984189 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" -107.04916 5251498 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 1722634 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O]+, Rule of HR False" -109.10123 313558 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05421 288596 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -121.06477 431035 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -136.00728 484156 -141.06982 293847 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.00211 410917 -152.06197 904897 -153.00996 426305 "Theoretical m/z 153.009988, Mass diff 0 (0.18 ppm), SMILES O=POC1=CC=CC=C1C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06976 677892 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07759 387554 -164.06201 428268 -165.06981 28852984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.0731 5465256 -167.07645 538572 -167.08539 809008 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -169.00481 965287 "Theoretical m/z 169.004907, Mass diff 0 (0.57 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-3H]+, Rule of HR True" -169.10109 314145 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.01262 1193316 -171.02045 319652 "Theoretical m/z 171.020557, Mass diff 0 (0.63 ppm), SMILES O=P(O)OC1=CC=CC=C1C, Annotation [C7H9O3P-H]+, Rule of HR True" -176.06198 418268 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06976 554028 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07764 9948807 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08536 14770896 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09316 11547756 -181.10094 14969989 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10437 2780407 -183.0802 487897 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.99971 576992 "Theoretical m/z 184.999826, Mass diff 0 (0.63 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-3H]+, Rule of HR True" -187.01535 636511 "Theoretical m/z 187.015476, Mass diff 0 (0.67 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P-H]+, Rule of HR True" -189.03099 5425252 "Theoretical m/z 189.031126, Mass diff 0 (0.72 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C, Annotation [C7H9O4P+H]+, Rule of HR True" -190.03432 360507 -195.08031 1563842 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08815 409962 -197.09598 2090891 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.09938 321514 -243.05695 333569 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -255.117 375398 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -259.05194 831835 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -261.06754 3042662 "Theoretical m/z 261.067524, Mass diff 0 (0.06 ppm), SMILES O=P(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07083 450594 -263.04681 441532 "Theoretical m/z 263.046772, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C, Annotation [C13H13O4P-H]+, Rule of HR True" -275.04688 1005385 "Theoretical m/z 275.04732, Mass diff 0 (0 ppm), Formula C14H12O4P" -277.06238 13086023 "Theoretical m/z 277.062427, Mass diff 0 (0.17 ppm), SMILES O=P(O)(OC1=CC=CC=C1C)OC2=CC=CC=C2C, Annotation [C14H15O4P-H]+, Rule of HR True" -278.06574 1981079 -353.09357 1792826 "Theoretical m/z 353.093738, Mass diff 0 (0.48 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C20H19O4P-H]+, Rule of HR True" -354.09705 381944 -367.10919 1564188 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11697 15393759 "Theoretical m/z 368.117188, Mass diff 0 (0.59 ppm), SMILES O=P(OC1=CC=CC=C1C)(OC2=CC=CC=C2C)OC3=CC=CC=C3C, Annotation [C21H21O4P]+, Rule of HR False" -369.12039 3486078 -370.12308 466094 - -NAME: Tri-m-cresyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2686.6 -PRECURSORMZ: 368.1161 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: RMLPZKRPSQVRAB-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -77.03859 2783231 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 1165778 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05425 1432969 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.0386 3256082 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04646 2508498 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05426 6381658 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05762 578392 -105.06993 499457 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 1988785 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 1726781 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" -152.06198 835536 -153.00995 865611 "Theoretical m/z 153.009988, Mass diff 0 (0.25 ppm), SMILES O=POC1=CC=CC(=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06981 914124 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07758 529340 -155.08543 600169 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06981 12478272 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07317 2421268 -167.08543 506740 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -178.07762 3525912 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08534 3975984 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.0932 2449290 -181.06467 2313755 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.0725 2277444 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -183.08032 2480166 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -195.08034 2291041 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08818 2531531 -197.09598 2784015 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.10382 2481409 -239.0855 659276 "Theoretical m/z 239.086075, Mass diff 0 (0 ppm), Formula C19H11" -240.09375 570012 -242.04922 912943 -243.05696 6872702 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -244.06024 1045748 -245.03615 451218 "Theoretical m/z 245.036203, Mass diff 0 (0.22 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC(=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" -254.10941 603830 -255.11702 1555755 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -256.12491 449362 -259.05191 1073709 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -260.05981 3042942 -261.06769 6149880 "Theoretical m/z 261.067524, Mass diff 0 (0.64 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07095 971911 -269.1326 607443 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" -270.14117 480006 -277.06247 2045323 "Theoretical m/z 277.062427, Mass diff 0 (0.15 ppm), SMILES O=P(O)(OC1=CC=CC(=C1)C)OC2=CC=CC(=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" -349.09869 464303 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" -353.09351 1297450 "Theoretical m/z 353.093738, Mass diff 0 (0.65 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C20H19O4P-H]+, Rule of HR True" -367.10922 33673500 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11612 43129092 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C, Annotation [C21H21O4P]+, Rule of HR False" -369.1203 8546677 -370.12341 1102735 - -NAME: Tri-p-cresyl-phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2784 -PRECURSORMZ: 368.1161 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H21O4P -INCHIKEY: BOSMZFBHAYFUBJ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)OP(=O)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -77.0386 4740964 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 1433482 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05426 3240402 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -80.06208 553811 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -89.03861 2214847 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04647 2739229 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05427 5394835 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05762 433858 -105.06995 498872 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 5816404 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05698 3868492 "Theoretical m/z 108.056969, Mass diff 0 (0.1 ppm), SMILES OC1=CC=C(C=C1)C, Annotation [C7H8O]+, Rule of HR False" -109.10123 490203 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -152.062 451952 -153.00993 1065027 "Theoretical m/z 153.009988, Mass diff 0 (0.38 ppm), SMILES O=POC1=CC=C(C=C1)C, Annotation [C7H9O2P-3H]+, Rule of HR True" -153.06982 663407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.01773 549450 -154.07762 435651 -155.08545 647147 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -165.06984 8800424 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07321 1589152 -178.07765 1118062 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08542 2416409 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09328 1180659 -181.10106 3016458 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.07251 3178341 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" -183.08034 2899404 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -195.08035 1959158 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.0882 2056757 -197.09602 2925162 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -198.10384 3994281 -199.10712 577494 -242.04915 867482 -243.05698 5912826 "Theoretical m/z 243.057491, Mass diff 0 (0 ppm), Formula C14H12O2P" -244.06026 855933 -245.03621 478028 "Theoretical m/z 245.036203, Mass diff 0 (0.03 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=C(C=C2)C, Annotation [C13H13O3P-3H]+, Rule of HR True" -255.11694 1256459 "Theoretical m/z 255.117375, Mass diff 0 (0 ppm), Formula C20H15" -256.12567 523328 -259.05197 1047278 "Theoretical m/z 259.052406, Mass diff 0 (0 ppm), Formula C14H12O3P" -260.05981 4124730 -261.06781 5900609 "Theoretical m/z 261.067524, Mass diff 0 (1.1 ppm), SMILES O=P(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O3P-H]+, Rule of HR True" -262.07105 944784 -269.13251 450989 "Theoretical m/z 269.133026, Mass diff 0 (0 ppm), Formula C21H17" -270.14072 791455 -271.1492 551028 -272.11993 453413 -277.0625 2041121 "Theoretical m/z 277.062427, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=C(C=C1)C)OC2=CC=C(C=C2)C, Annotation [C14H15O4P-H]+, Rule of HR True" -349.09872 625407 "Theoretical m/z 349.099356, Mass diff 0 (0 ppm), Formula C21H18O3P" -367.10925 36281296 "Theoretical m/z 367.109921, Mass diff 0 (0 ppm), Formula C21H20O4P" -368.11612 42759864 "Theoretical m/z 368.117188, Mass diff 0.001 (2.9 ppm), SMILES O=P(OC1=CC=C(C=C1)C)(OC2=CC=C(C=C2)C)OC3=CC=C(C=C3)C, Annotation [C21H21O4P]+, Rule of HR False" -369.12039 8337442 -370.12335 1082493 - -NAME: Isodecyl diphenyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2427 -PRECURSORMZ: 363.1669 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H31O4P -INCHIKEY: RYUJRXVZSJCHDZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)CCCCCCCOP(=O)(OC1=CC=CC=C1)OC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -77.03855 2499103 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -94.04136 10194865 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04916 1519441 "Theoretical m/z 95.049141, Mass diff 0 (0.2 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -141.06985 1669637 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06198 2144261 -153.06978 1638001 "Theoretical m/z 153.067503, Mass diff 0.002 (14.88 ppm), SMILES O=P(O)OCCCCC, Annotation [C5H13O3P+H]+, Rule of HR True" -165.06982 918527 "Theoretical m/z 165.067508, Mass diff 0.002 (14 ppm), SMILES O=P(O)OCCCCCC, Annotation [C6H15O3P-H]+, Rule of HR True" -168.0569 1776372 -169.06468 3998676 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07246 6838194 -171.07593 909988 -215.0256 1690499 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -232.02838 3407948 -233.03654 1667788 "Theoretical m/z 233.036213, Mass diff 0 (1.41 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -249.03124 18594042 "Theoretical m/z 249.031131, Mass diff 0 (0.44 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" -250.03941 10756126 -251.04658 85042600 "Theoretical m/z 251.046781, Mass diff 0 (0.8 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P+H]+, Rule of HR True" -252.04996 11093318 -253.05235 935388 - -NAME: Tris(isopropylphenyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2815.1 -PRECURSORMZ: 452.21115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C27H33O4P -INCHIKEY: LIPMRGQQBZJCTM-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1=CC=CC=C1OP(=O)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 81 -77.0386 3450746 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 3080660 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05427 957533 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.03864 417755 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05428 13224606 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05763 1151291 -95.08559 650615 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.04647 914870 "Theoretical m/z 102.046398, Mass diff 0 (0.7 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05427 5533993 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.0621 1039336 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.06994 858845 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04919 1420680 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05427 6471874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0621 1188805 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06991 24202614 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07766 27168344 -119.08108 3232646 -121.0648 1194070 "Theoretical m/z 121.064792, Mass diff 0 (0.06 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" -128.06206 291751 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -135.08046 346378 "Theoretical m/z 135.080448, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -137.01512 396162 "Theoretical m/z 137.015626, Mass diff 0 (0 ppm), Formula C7H6OP" -149.01508 867349 "Theoretical m/z 149.015626, Mass diff 0 (0 ppm), Formula C8H6OP" -152.06198 282289 -163.03067 282956 "Theoretical m/z 163.03073, Mass diff 0 (0.37 ppm), SMILES O(C1=CC=CC=C1C(C)C)P, Annotation [C9H13OP-5H]+, Rule of HR True" -165.01 1607036 "Theoretical m/z 165.009994, Mass diff 0 (0.04 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-5H]+, Rule of HR True" -165.06985 663285 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.02554 277988 "Theoretical m/z 167.025644, Mass diff 0 (0.62 ppm), SMILES O=POC1=CC=CC=C1CC, Annotation [C8H11O2P-3H]+, Rule of HR True" -175.01543 2959395 "Theoretical m/z 175.01602, Mass diff 0 (0 ppm), Formula C6H8O4P" -176.01883 340529 -178.07764 1661417 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02557 762467 "Theoretical m/z 179.025649, Mass diff 0 (0.44 ppm), SMILES OPOC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-5H]+, Rule of HR True" -179.08546 676161 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.04118 434942 "Theoretical m/z 181.041299, Mass diff 0 (0.66 ppm), SMILES O=POC1=CC=CC=C1C(C)C, Annotation [C9H13O2P-3H]+, Rule of HR True" -183.02048 689989 "Theoretical m/z 183.020562, Mass diff 0 (0.45 ppm), SMILES O=P(O)OC1=CC=CC=C1CC, Annotation [C8H11O3P-3H]+, Rule of HR True" -187.01541 717807 "Theoretical m/z 187.01602, Mass diff 0 (0 ppm), Formula C7H8O4P" -189.06978 305275 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -191.0855 279793 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -197.03613 602466 "Theoretical m/z 197.036203, Mass diff 0 (0.37 ppm), SMILES O=P(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O3P-3H]+, Rule of HR True" -201.03108 639268 "Theoretical m/z 201.03167, Mass diff 0 (0 ppm), Formula C8H10O4P" -202.07764 328281 -203.08556 349631 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" -207.03235 322437 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" -215.04675 1218875 "Theoretical m/z 215.046772, Mass diff 0 (0.1 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P-H]+, Rule of HR True" -216.05486 482123 -217.06256 360863 "Theoretical m/z 217.062422, Mass diff 0 (0.64 ppm), SMILES O=P(O)(O)OC1=CC=CC=C1C(C)C, Annotation [C9H13O4P+H]+, Rule of HR True" -221.13248 501144 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" -233.03615 305493 "Theoretical m/z 233.036213, Mass diff 0 (0.27 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -251.04678 21932574 "Theoretical m/z 251.04732, Mass diff 0 (0 ppm), Formula C12H12O4P" -252.05012 2855676 -253.01677 382926 "Theoretical m/z 253.020712, Mass diff 0.003 (0 ppm), Formula C18H6P" -253.05264 293467 -259.05179 304053 "Theoretical m/z 259.051874, Mass diff 0 (0.32 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2CC, Annotation [C14H15O3P-3H]+, Rule of HR True" -263.04688 928093 "Theoretical m/z 263.04732, Mass diff 0 (0 ppm), Formula C13H12O4P" -273.0676 383674 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" -275.08325 425891 "Theoretical m/z 275.083149, Mass diff 0 (0.37 ppm), SMILES O=P(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O3P-H]+, Rule of HR True" -277.06247 1949658 "Theoretical m/z 277.062971, Mass diff 0 (0 ppm), Formula C14H14O4P" -278.06586 291326 -291.07816 4267927 "Theoretical m/z 291.078083, Mass diff 0 (0.27 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P-H]+, Rule of HR True" -292.08115 657837 -293.09375 13063202 "Theoretical m/z 293.093733, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC=1C=CC=CC=1)OC2=CC=CC=C2C(C)C, Annotation [C15H17O4P+H]+, Rule of HR True" -294.09714 2060924 -319.10928 823723 "Theoretical m/z 319.109363, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OC1=CC=CC=C1CC)OC2=CC=CC=C2C(C)C, Annotation [C17H21O4P-H]+, Rule of HR True" -333.12509 641309 "Theoretical m/z 333.125019, Mass diff 0 (0.21 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P-H]+, Rule of HR True" -334.13287 2535410 -335.14069 6414896 "Theoretical m/z 335.140669, Mass diff 0 (0.06 ppm), SMILES O=P(O)(OC1=CC=CC=C1C(C)C)OC2=CC=CC=C2C(C)C, Annotation [C18H23O4P+H]+, Rule of HR True" -336.14407 1273701 -339.07779 463263 "Theoretical m/z 339.078621, Mass diff 0 (0 ppm), Formula C19H16O4P" -353.09363 1960799 "Theoretical m/z 353.094271, Mass diff 0 (0 ppm), Formula C20H18O4P" -354.09692 441284 -367.10922 3550423 "Theoretical m/z 367.109363, Mass diff 0 (0.39 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2)OC3=CC=CC=C3C(C)C, Annotation [C21H21O4P-H]+, Rule of HR True" -368.11255 636351 -395.14075 1419052 "Theoretical m/z 395.140674, Mass diff 0 (0.19 ppm), SMILES O=P(OC1=CC=CC=C1)(OC2=CC=CC=C2CC)OC3=CC=CC=C3C(C)C, Annotation [C23H25O4P-H]+, Rule of HR True" -396.1441 370318 -409.15643 4558995 "Theoretical m/z 409.15633, Mass diff 0 (0.24 ppm), SMILES O=P(OC=1C=CC=CC=1)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C24H27O4P-H]+, Rule of HR True" -410.15988 1294382 -437.18768 897576 "Theoretical m/z 437.18761, Mass diff 0 (0.16 ppm), SMILES O=P(OC1=CC=CC=C1CC)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C26H31O4P-H]+, Rule of HR True" -438.19113 272693 -451.20325 285116 "Theoretical m/z 451.203821, Mass diff 0 (0 ppm), Formula C27H32O4P" -452.21115 17129024 "Theoretical m/z 452.211091, Mass diff 0 (0.13 ppm), SMILES O=P(OC1=CC=CC=C1C(C)C)(OC2=CC=CC=C2C(C)C)OC3=CC=CC=C3C(C)C, Annotation [C27H33O4P]+, Rule of HR False" -453.21454 5109428 -454.21759 749084 - -NAME: Tris(3,5-xylenyl)phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2906.4 -PRECURSORMZ: 410.164 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H27O4P -INCHIKEY: LLPMAOBOEQFPRE-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1)OP(=O)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -77.0386 4767104 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04645 2568310 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05426 3256791 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05428 5317520 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.0621 814564 "Theoretical m/z 92.062051, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -93.06996 551958 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" -103.05427 4462563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06208 1767901 "Theoretical m/z 104.062048, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06994 2332089 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" -107.04919 1721737 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -121.06481 1812476 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -122.07261 1513956 "Theoretical m/z 122.072617, Mass diff 0 (0.06 ppm), SMILES OC=1C=C(C=C(C=1)C)C, Annotation [C8H10O]+, Rule of HR False" -165.06982 1050929 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.0256 1025545 "Theoretical m/z 167.025644, Mass diff 0 (0.26 ppm), SMILES O=POC1=CC(=CC(=C1)C)C, Annotation [C8H11O2P-3H]+, Rule of HR True" -167.08545 466909 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -178.07762 4947106 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08548 2131486 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -183.02051 550958 "Theoretical m/z 183.020562, Mass diff 0 (0.29 ppm), SMILES O=P(O)OC1=CC(=CC(=C1)C)C, Annotation [C8H11O3P-3H]+, Rule of HR True" -183.11676 479029 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -191.08546 1872235 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -192.09326 4091350 -193.10109 16903662 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10445 3243760 -195.08035 1432632 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -206.10902 949441 -207.03235 554753 "Theoretical m/z 207.036362, Mass diff 0.003 (0 ppm), Formula C14H8P" -207.11684 3239182 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.1247 4550594 -209.09604 2825554 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -210.10399 1760278 -211.1118 1299782 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -223.11172 892637 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" -224.11977 1152905 -225.12766 971540 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" -267.1171 557869 "Theoretical m/z 267.117375, Mass diff 0 (0 ppm), Formula C21H15" -271.08835 3242814 "Theoretical m/z 271.08825, Mass diff 0 (0.37 ppm), SMILES O(C1=CC(=CC(=C1)C)C)POC2=CC(=CC(=C2)C)C, Annotation [C16H19O2P-3H]+, Rule of HR True" -272.09174 534126 -273.0676 727041 "Theoretical m/z 273.067499, Mass diff 0 (0.37 ppm), SMILES O=P(OC1=CC=CC(=C1)C)OC2=CC(=CC(=C2)C)C, Annotation [C15H17O3P-3H]+, Rule of HR True" -281.13251 551412 "Theoretical m/z 281.133026, Mass diff 0 (0 ppm), Formula C22H17" -282.14066 1251346 -288.09149 572558 -289.09894 2937250 "Theoretical m/z 289.098804, Mass diff 0 (0.47 ppm), SMILES O=P(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O3P-H]+, Rule of HR True" -290.10226 611579 -297.16385 977692 "Theoretical m/z 297.164326, Mass diff 0 (0 ppm), Formula C23H21" -304.08597 957418 -305.09378 2339600 "Theoretical m/z 305.093738, Mass diff 0 (0.14 ppm), SMILES O=P(O)(OC1=CC(=CC(=C1)C)C)OC2=CC(=CC(=C2)C)C, Annotation [C16H19O4P-H]+, Rule of HR True" -395.14069 9341434 "Theoretical m/z 395.140674, Mass diff 0 (0.04 ppm), SMILES O=P(OC1=CC=CC(=C1)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C23H25O4P-H]+, Rule of HR True" -396.1441 2312125 -409.15646 5970610 "Theoretical m/z 409.156871, Mass diff 0 (0 ppm), Formula C24H26O4P" -410.16403 45385564 "Theoretical m/z 410.164155, Mass diff 0 (0.3 ppm), SMILES O=P(OC=1C=C(C=C(C=1)C)C)(OC2=CC(=CC(=C2)C)C)OC3=CC(=CC(=C3)C)C, Annotation [C24H27O4P]+, Rule of HR False" -411.16754 11644697 -412.17053 1734557 - -NAME: Tris(2-butoxyethyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2407 -PRECURSORMZ: 356.19128 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H39O7P -INCHIKEY: WTLBZVNBAKMVDP-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -80.97365 319202 "Theoretical m/z 80.973606, Mass diff 0 (0.55 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -81.98147 378463 -83.08555 826401 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.06482 7286647 "Theoretical m/z 85.06479, Mass diff 0 (0.35 ppm), SMILES O(CC)CCC, Annotation [C5H12O-3H]+, Rule of HR True" -86.06816 398544 -98.9842 5948651 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -100.08831 189091 -101.09615 1468209 "Theoretical m/z 101.096088, Mass diff 0 (0.61 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-H]+, Rule of HR True" -107.9971 243091 -111.99204 182463 -112.99983 1317284 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -122.98419 286767 "Theoretical m/z 122.98417, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-3H]+, Rule of HR True" -124.99984 10607942 "Theoretical m/z 124.99982, Mass diff 0 (0.16 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P-H]+, Rule of HR True" -126.00324 295113 -127.01546 2276123 "Theoretical m/z 127.01547, Mass diff 0 (0.08 ppm), SMILES O=P(O)OCCO, Annotation [C2H7O4P+H]+, Rule of HR True" -139.01549 819112 "Theoretical m/z 139.015476, Mass diff 0 (0.1 ppm), SMILES O=P(O)OCCOC, Annotation [C3H9O4P-H]+, Rule of HR True" -140.99474 476887 "Theoretical m/z 140.995285, Mass diff 0 (0 ppm), Formula C2H6O5P" -143.01039 873638 "Theoretical m/z 143.010935, Mass diff 0 (0 ppm), Formula C2H8O5P" -153.03105 2956548 "Theoretical m/z 153.031131, Mass diff 0 (0.53 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P-H]+, Rule of HR True" -154.03886 675470 -155.0103 2033937 "Theoretical m/z 155.010935, Mass diff 0 (0 ppm), Formula C3H8O5P" -155.04668 548752 "Theoretical m/z 155.046781, Mass diff 0 (0.65 ppm), SMILES O=P(OC)OCCOC, Annotation [C4H11O4P+H]+, Rule of HR True" -167.03384 128117 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" -171.04161 404225 "Theoretical m/z 171.041685, Mass diff 0 (0.44 ppm), SMILES O=P(OCCO)OCCO, Annotation [C4H11O5P+H]+, Rule of HR True" -181.0623 225729 "Theoretical m/z 181.062427, Mass diff 0 (0.7 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P-H]+, Rule of HR True" -182.07018 113260 "Theoretical m/z 182.070252, Mass diff 0 (0.4 ppm), SMILES O=P(O)OCCOCCCC, Annotation [C6H15O4P]+, Rule of HR False" -197.05724 126881 "Theoretical m/z 197.057346, Mass diff 0 (0.54 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P-H]+, Rule of HR True" -199.07289 3893596 "Theoretical m/z 199.072996, Mass diff 0 (0.53 ppm), SMILES O=P(O)(O)OCCOCCCC, Annotation [C6H15O5P+H]+, Rule of HR True" -200.07626 232149 -213.08852 212882 "Theoretical m/z 213.088636, Mass diff 0 (0.55 ppm), SMILES O=P(O)(OC)OCCOCCCC, Annotation [C7H17O5P+H]+, Rule of HR True" -225.08861 702368 "Theoretical m/z 225.088642, Mass diff 0 (0.14 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P-H]+, Rule of HR True" -227.10425 1205225 "Theoretical m/z 227.104292, Mass diff 0 (0.18 ppm), SMILES O=P(OC)(OC)OCCOCCCC, Annotation [C8H19O5P+H]+, Rule of HR True" -243.09918 291530 "Theoretical m/z 243.099211, Mass diff 0 (0.13 ppm), SMILES O=P(O)(OCCO)OCCOCCCC, Annotation [C8H19O6P+H]+, Rule of HR True" -253.11993 475220 "Theoretical m/z 253.119938, Mass diff 0 (0.03 ppm), SMILES O=P(OCCOCC)OCCOCCCC, Annotation [C10H23O5P-H]+, Rule of HR True" -255.0992 645179 "Theoretical m/z 255.099201, Mass diff 0 (0 ppm), SMILES O=P(O)(OCCOC)OCCOCCCC, Annotation [C9H21O6P-H]+, Rule of HR True" -271.13055 207345 "Theoretical m/z 271.130506, Mass diff 0 (0.16 ppm), SMILES O=P(OC)(OCCOC)OCCOCCCC, Annotation [C10H23O6P+H]+, Rule of HR True" -299.16174 2118370 "Theoretical m/z 299.161817, Mass diff 0 (0.26 ppm), SMILES O=P(O)(OCCOCCCC)OCCOCCCC, Annotation [C12H27O6P+H]+, Rule of HR True" -300.16507 274983 -355.18796 132619 "Theoretical m/z 355.188007, Mass diff 0 (0.13 ppm), SMILES O=P(OCCOC)(OCCOCCCC)OCCOCCCC, Annotation [C15H33O7P-H]+, Rule of HR True" - -NAME: Tris(2-chloroethyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1756 -PRECURSORMZ: 281.05115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C6H12Cl3O4P -INCHIKEY: HQUQLFOMPYWACS-UHFFFAOYSA-N -INCHI: -SMILES: C(CCl)OP(=O)(OCCCl)OCCCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -71.08556 74461 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.0386 64628 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -80.97366 586863 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -89.0153 208928 "Theoretical m/z 89.015803, Mass diff 0 (0 ppm), Formula C4H6Cl" -91.01237 85916 -92.97369 72229 "Theoretical m/z 92.973611, Mass diff 0 (0.85 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-3H]+, Rule of HR True" -98.9842 4482454 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -116.95029 3770588 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94737 1215390 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -122.98422 64591 "Theoretical m/z 122.98472, Mass diff 0 (0 ppm), Formula C2H4O4P" -123.99202 78815 "Theoretical m/z 123.992545, Mass diff 0 (0 ppm), Formula C2H5O4P" -124.99984 2971873 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -126.0032 63270 -134.91643 245552 "Theoretical m/z 134.916946, Mass diff 0 (0 ppm), Formula H2Cl2O2P" -136.91347 172618 "Theoretical m/z 136.911467, Mass diff -0.003 (0 ppm), Formula C3Cl2P" -142.96594 5026030 "Theoretical m/z 142.965931, Mass diff 0 (0.07 ppm), SMILES O=P(O)OCCCl, Annotation [C2H6ClO3P-H]+, Rule of HR True" -143.96932 101016 -144.96297 1636458 "Theoretical m/z 144.96118, Mass diff -0.002 (0 ppm), Formula C6H3Cl2" -160.97646 2289872 "Theoretical m/z 160.976499, Mass diff 0 (0.25 ppm), SMILES O=P(O)(O)OCCCl, Annotation [C2H6ClO4P+H]+, Rule of HR True" -162.9735 747365 "Theoretical m/z 162.971745, Mass diff -0.002 (0 ppm), Formula C6H5Cl2O" -186.99208 3119233 "Theoretical m/z 186.992145, Mass diff 0 (0.35 ppm), SMILES O=P(O)(OCC)OCCCl, Annotation [C4H10ClO4P-H]+, Rule of HR True" -187.99542 124525 -188.98912 1009891 -204.95825 2480712 "Theoretical m/z 204.958271, Mass diff 0 (0.1 ppm), SMILES O=P(OCCCl)OCCCl, Annotation [C4H9Cl2O3P-H]+, Rule of HR True" -205.96164 103497 -206.95528 1570275 -207.03236 73355 -208.95238 248674 -213.00775 98908 "Theoretical m/z 213.007806, Mass diff 0 (0.26 ppm), SMILES O=P(OCC)(OCC)OCCCl, Annotation [C6H14ClO4P-3H]+, Rule of HR True" -222.9688 4028397 "Theoretical m/z 222.968824, Mass diff 0 (0.11 ppm), SMILES O=P(O)(OCCCl)OCCCl, Annotation [C4H9Cl2O4P+H]+, Rule of HR True" -223.97208 180951 -224.96584 2632706 -225.96913 108300 -226.96289 444535 -234.96884 295568 "Theoretical m/z 234.96883, Mass diff 0 (0.04 ppm), SMILES O=P(OC)(OCCCl)OCCCl, Annotation [C5H11Cl2O4P-H]+, Rule of HR True" -236.96585 196482 -248.98448 6177992 "Theoretical m/z 248.984485, Mass diff 0 (0.02 ppm), SMILES O=P(OCC)(OCCCl)OCCCl, Annotation [C6H13Cl2O4P-H]+, Rule of HR True" -249.98782 362022 -250.98151 3846807 -251.98489 248168 -252.97859 660832 -447.34689 91499 - -NAME: Tris(1-chloro-2-propyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1783.1 -PRECURSORMZ: 293.02844 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H18Cl3O4P -INCHIKEY: KVMPUXDNESXNOH-UHFFFAOYSA-N -INCHI: -SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.0386 421356 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05427 278159 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.97366 1394054 "Theoretical m/z 80.973606, Mass diff 0 (0.67 ppm), SMILES O=P(O)O, Annotation [H3O3P-H]+, Rule of HR True" -98.98419 22645338 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -116.95029 8524398 "Theoretical m/z 116.950833, Mass diff 0 (0 ppm), Formula H3ClO3P" -118.94736 2795825 "Theoretical m/z 118.94553, Mass diff -0.002 (0 ppm), Formula C4HCl2" -121.00492 490122 "Theoretical m/z 121.004907, Mass diff 0 (0.11 ppm), SMILES O=P(O)OC(C)C, Annotation [C3H9O3P-3H]+, Rule of HR True" -124.99983 25511706 "Theoretical m/z 125.00037, Mass diff 0 (0 ppm), Formula C2H6O4P" -126.00318 501832 -133.01364 486023 -136.99982 294183 "Theoretical m/z 137.00037, Mass diff 0 (0 ppm), Formula C3H6O4P" -139.01546 2715797 "Theoretical m/z 139.01602, Mass diff 0 (0 ppm), Formula C3H8O4P" -147.11688 5436283 -149.04483 7187765 -149.09596 7185001 -150.06763 973107 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" -156.98152 4251524 "Theoretical m/z 156.981586, Mass diff 0 (0.42 ppm), SMILES O=P(O)OC(C)CCl, Annotation [C3H8ClO3P-H]+, Rule of HR True" -158.97859 1871982 "Theoretical m/z 158.976831, Mass diff -0.002 (0 ppm), Formula C7H5Cl2" -172.97649 469079 "Theoretical m/z 172.976505, Mass diff 0 (0.09 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P-H]+, Rule of HR True" -174.9921 1794910 "Theoretical m/z 174.992155, Mass diff 0 (0.31 ppm), SMILES O=P(O)(O)OC(C)CCl, Annotation [C3H8ClO4P+H]+, Rule of HR True" -176.9891 513852 -201.00772 8390025 "Theoretical m/z 201.007801, Mass diff 0 (0.4 ppm), SMILES O=P(O)(OCC)OC(C)CCl, Annotation [C5H12ClO4P-H]+, Rule of HR True" -202.01106 464587 -203.00476 2745060 "Theoretical m/z 203.003045, Mass diff -0.002 (0 ppm), Formula C9H9Cl2O" -215.02339 1064935 "Theoretical m/z 215.023456, Mass diff 0 (0.31 ppm), SMILES O=P(O)(OC(C)C)OC(C)CCl, Annotation [C6H14ClO4P-H]+, Rule of HR True" -217.02051 359017 "Theoretical m/z 217.018519, Mass diff -0.003 (0 ppm), Formula C9H11ClO2P" -277.01578 2989759 "Theoretical m/z 277.015766, Mass diff 0 (0.05 ppm), SMILES O=P(OCC)(OC(C)CCl)OC(C)CCl, Annotation [C8H17Cl2O4P-H]+, Rule of HR True" -278.01916 274178 -279.01282 1971624 -281.00986 360916 -285.00919 1587988 -291.03146 371552 "Theoretical m/z 291.031421, Mass diff 0 (0.13 ppm), SMILES O=P(OC(C)C)(OC(C)CCl)OC(C)CCl, Annotation [C9H19Cl2O4P-H]+, Rule of HR True" -293.02844 262965 -400.98514 5521188 - -NAME: Tris(2-ethylhexyl) phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2465 -PRECURSORMZ: 323.23441 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C24H51O4P -INCHIKEY: GTVWRXDRKAHEAD-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 6 -71.08555 7247238 "Theoretical m/z 71.085529, Mass diff 0 (0.3 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -81.98147 2287102 -98.98419 109890584 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" -111.99202 4660863 -112.99982 4695014 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -113.13246 1843255 "Theoretical m/z 113.13248, Mass diff 0 (0.18 ppm), SMILES CCCCC(C)CC, Annotation [C8H18-H]+, Rule of HR True" - -NAME: Triphenyl phosphate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2400 -PRECURSORMZ: 326.06903 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H15O4P -INCHIKEY: XZZNDPSIHUTMOC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -77.03857 5085484 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -85.06479 7261426 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -94.04137 4055678 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04919 651430 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08557 662530 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -100.00728 547598 -115.05423 2054853 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -138.99434 2346087 "Theoretical m/z 138.994348, Mass diff 0 (0.06 ppm), SMILES O=POC1=CC=CC=C1, Annotation [C6H7O2P-3H]+, Rule of HR True" -139.05415 795744 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.00215 1247633 -141.06984 3568865 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07765 1346850 -152.06198 2196276 -168.0569 5623581 -169.06465 10623498 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07246 5889080 -171.07582 678146 -187.03062 788654 "Theoretical m/z 187.031277, Mass diff 0 (0 ppm), Formula C11H8OP" -215.02557 10030122 "Theoretical m/z 215.026191, Mass diff 0 (0 ppm), Formula C12H8O2P" -216.02893 1267396 -217.10127 570464 "Theoretical m/z 217.101725, Mass diff 0 (0 ppm), Formula C17H13" -226.07761 1359003 -227.08563 2340154 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" -228.09338 6363142 -229.1012 1954199 -231.02054 1133503 "Theoretical m/z 231.021106, Mass diff 0 (0 ppm), Formula C12H8O3P" -232.02838 5641933 -233.03627 9201202 "Theoretical m/z 233.036213, Mass diff 0 (0.25 ppm), SMILES O=P(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O3P-H]+, Rule of HR True" -234.03954 1199310 -244.08826 658302 -245.09638 1063335 "Theoretical m/z 245.09664, Mass diff 0 (0 ppm), Formula C18H13O" -246.10431 1189535 -249.03111 1958340 "Theoretical m/z 249.031131, Mass diff 0 (0.09 ppm), SMILES O=P(O)(OC1=CC=CC=C1)OC2=CC=CC=C2, Annotation [C12H11O4P-H]+, Rule of HR True" -289.04126 980473 "Theoretical m/z 289.041841, Mass diff 0 (0 ppm), Formula C18H10O2P" -307.05182 1271420 "Theoretical m/z 307.052406, Mass diff 0 (0 ppm), Formula C18H12O3P" -325.06229 52917632 "Theoretical m/z 325.062971, Mass diff 0 (0 ppm), Formula C18H14O4P" -326.06903 34838640 -327.07373 5335382 -328.07675 645387 - -NAME: 1,2-Benzanthraquinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2588.5 -PRECURSORMZ: 258.0676 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10O2 -INCHIKEY: LHMRXAIRPKSGDE-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -74.01513 253592 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02296 368350 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.0308 188135 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -86.01514 153645 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.023 648973 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03079 1620102 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -88.53249 239000 -98.01518 336487 -99.02296 422879 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03076 2264243 -100.53252 443285 -101.03862 2408269 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54028 436904 -114.53777 375448 -115.03605 142102 -115.05425 159265 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.0151 145973 -126.04642 573025 -129.03354 405945 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" -149.03856 185878 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04637 530582 -152.06201 208017 -163.05411 160977 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -174.04634 717312 -175.05417 433396 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" -176.06194 470496 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -198.04637 454705 -199.0542 738576 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -200.06201 6428866 -201.06981 4313462 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07762 10460324 -203.0809 1841535 -204.08455 143752 -207.0323 179256 -213.06967 154070 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -214.07788 171289 -219.08048 502061 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" -229.06493 1103506 "Theoretical m/z 229.064798, Mass diff 0 (0.58 ppm), SMILES O=C(C1=CC=CC=C1)C=2C=CC3=CC=CC=C3(C=2), Annotation [C17H12O-3H]+, Rule of HR True" -230.07265 7278105 -231.07568 1254647 -257.05975 4307219 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" -258.0676 13283367 "Theoretical m/z 258.067536, Mass diff 0 (0.25 ppm), SMILES O=C1C4=CC=CC=C4(C(=O)C=2C3=CC=CC=C3(C=CC1=2)), Annotation [C18H10O2]+, Rule of HR False" -259.07086 2587442 -260.08316 570557 - -NAME: 1,4-Chrysenequinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2717.2 -PRECURSORMZ: 258.0677 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H10O2 -INCHIKEY: UORKIKBNUWJNJF-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C(=O)C=CC4=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 137 -74.01515 3278 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02612 3386 -77.03861 3768 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -80.06209 4792 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -81.06993 32332 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07775 12325 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08555 26701 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.0934 3265 -85.06485 2416 "Theoretical m/z 85.06534, Mass diff 0 (0 ppm), Formula C5H9O" -86.03626 4571 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" -87.04413 6853 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -88.03081 22642 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -88.53252 2470 -88.95103 2556 -90.04649 2368 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05428 6993 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06211 10458 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06995 9482 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07777 4534 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -97.02846 2288 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -97.06487 3937 "Theoretical m/z 97.064789, Mass diff 0 (0.84 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10125 2572 -98.03635 5541 -98.07268 9790 -99.0441 7158 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11689 9091 -100.03079 23271 -100.53252 3939 -101.03867 27288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -101.54036 6268 -110.10906 10582 -114.06753 2247 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.53801 3186 -115.03089 8578 -115.05427 14223 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.0699 17657 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.02843 9937 "Theoretical m/z 121.028954, Mass diff 0 (0 ppm), Formula C7H5O2" -121.1012 6240 -125.09614 4149 -126.04643 9482 -131.05238 2184 -132.02066 3955 "Theoretical m/z 132.021129, Mass diff 0 (0 ppm), Formula C8H4O2" -133.01356 2533 -134.99283 4448 -135.04422 4387 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -136.08836 2515 -136.1247 2397 -137.13251 9841 -138.14037 2515 -139.05426 3007 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.14812 2212 -141.0699 6670 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -145.06486 3419 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -145.1012 2427 -148.11206 2731 -150.04652 7339 -153.06985 4894 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.08548 5086 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.11679 5442 -162.06763 3860 "Theoretical m/z 162.06808, Mass diff 0 (0 ppm), Formula C10H10O2" -162.14032 2565 -163.0542 4918 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -163.11168 4083 -164.06187 2397 -165.06985 4655 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -168.09337 2500 -169.06473 5366 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07242 12476 -171.08038 2940 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -171.11678 3508 -172.08821 4064 -173.13245 2946 -174.04633 8236 -175.05389 6460 "Theoretical m/z 175.054223, Mass diff 0 (1.9 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-3H]+, Rule of HR True" -175.07516 5503 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" -175.11168 3685 -176.06206 7382 "Theoretical m/z 176.062048, Mass diff 0 (0.07 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10-2H]+, Rule of HR False" -177.12738 2830 -178.07762 4559 "Theoretical m/z 178.077698, Mass diff 0 (0.44 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10]+, Rule of HR False" -179.08539 2703 "Theoretical m/z 179.085524, Mass diff 0 (0.75 ppm), SMILES C=1C=CC3=C(C=1)C=CC2=CC=CC=C23, Annotation [C14H10+H]+, Rule of HR True" -179.1794 2905 -180.18268 3717 -180.98042 4835 -181.10109 2785 -181.19496 4123 -187.0542 2932 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -187.11169 3688 -194.996 2614 -195.0805 2873 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -198.04614 11596 -198.12787 3678 -199.05399 6226 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" -199.11185 5351 -200.06197 76592 -201.06992 48440 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" -202.07768 128911 -203.08096 27418 -204.09323 5654 -205.01677 2304 -206.10915 2597 -207.03235 10783 -209.09612 2452 -213.06984 3193 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -213.0907 2317 -215.08531 4176 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -217.10138 3074 -219.04695 4608 "Theoretical m/z 219.044604, Mass diff -0.003 (0 ppm), Formula C15H7O2" -219.11705 7117 -223.14821 2720 -225.04291 3668 -229.0015 8442 -229.10136 10767 -230.07266 96917 -231.07567 15542 -238.17177 2473 -240.1821 4130 -248.14314 2253 -250.07758 2433 -250.96765 4310 -254.01652 2566 -254.09647 3238 -257.05963 21060 "Theoretical m/z 257.060255, Mass diff 0 (0 ppm), Formula C18H9O2" -258.06769 217964 "Theoretical m/z 258.067536, Mass diff 0 (0.6 ppm), SMILES O=C4C=CC(=O)C2=C4(C=CC=1C3=CC=CC=C3(C=CC=12)), Annotation [C18H10O2]+, Rule of HR False" -259.07089 41866 -260.08344 6072 -260.14337 7176 -265.01996 4316 -266.99927 3709 -267.21103 2943 -277.07785 2359 -281.05121 5193 -289.18036 2342 -327.3045 2206 -361.02582 3270 -377.04804 2287 -400.98465 3401 -405.08231 2328 - -NAME: Hydroxychrysene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2864.2 -PRECURSORMZ: 244.0883 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H12O -INCHIKEY: VXFDOYXVHRYCGS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC3=C2C=C(C4=CC=CC=C34)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 40 -87.04412 47077 -93.52692 210319 -94.07777 54513 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -94.53471 413348 -95.04919 79184 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08557 77305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -105.52688 86777 -106.5347 441736 -107.03862 175579 -107.08556 175635 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -107.54251 312084 -108.03384 209789 -108.09335 210543 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" -109.10123 47796 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -112.03077 53097 -120.03384 44845 -121.02845 85478 -121.10119 88035 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.04386 194897 -163.05409 70383 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -186.04631 42437 -187.05412 216382 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06203 103409 -189.06979 378585 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.07309 61188 -207.03233 89823 -211.0542 143603 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" -212.0623 72621 -213.06984 906759 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" -214.07307 276009 -215.08551 3386576 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" -216.08873 1016365 -217.09672 126624 -224.06209 48883 -242.07272 55682 -243.08073 130991 "Theoretical m/z 243.08099, Mass diff 0 (0 ppm), Formula C18H11O" -244.08827 3917976 "Theoretical m/z 244.088273, Mass diff 0 (0.01 ppm), SMILES OC1=CC=3C4=CC=CC=C4(C=CC=3(C2=CC=CC=C12)), Annotation [C18H12O]+, Rule of HR False" -245.09161 766683 -246.095 65155 -281.05118 48472 - -NAME: 1-Nitronaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1569.5 -PRECURSORMZ: 173.04709 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7NO2 -INCHIKEY: RJKGJBPXVHTNJL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -74.01514 466520 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02299 768987 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.0308 288087 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.0386 1021210 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04645 142761 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -85.00732 90807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01514 299519 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.023 386779 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03082 188166 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03862 999090 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04649 719160 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05429 220228 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.01517 447352 -99.02298 272759 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03081 208825 -101.03865 379570 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04646 685892 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05428 390224 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.02571 101803 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -113.0386 266785 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04648 305592 -115.05427 8722235 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05759 1253217 -117.05731 603564 -118.04132 490143 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" -119.08559 160067 -122.01508 91960 -125.03865 373544 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -126.04643 4718506 -127.05421 3927237 "Theoretical m/z 127.054233, Mass diff 0 (0.18 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06203 758245 -129.0573 2096144 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" -130.02879 415992 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" -133.06485 248184 -140.0495 169125 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -142.06517 192730 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" -143.04918 2620050 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" -143.07297 1370969 -144.05254 386947 -145.05222 2768834 "Theoretical m/z 145.052764, Mass diff 0 (0 ppm), Formula C9H7NO" -146.05557 315754 -146.06812 159294 -155.0603 3414458 -156.06369 436930 -157.05217 164961 -159.06782 90563 -172.03926 364586 "Theoretical m/z 172.039853, Mass diff 0 (0 ppm), Formula C10H6NO2" -173.04709 4004970 "Theoretical m/z 173.047135, Mass diff 0 (0.26 ppm), SMILES O=[N+]([O-])C2=CC=CC1=CC=CC=C12, Annotation [C10H7NO2]+, Rule of HR False" -174.05045 437334 - -NAME: Hydroxyfluoren-9-one -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1751.1 -PRECURSORMZ: 196.0518 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H8O2 -INCHIKEY: QUUNMPSDKIURJD-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)C3=C(C2=O)C(=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -74.01513 141612 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -83.04919 116326 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -83.08556 134022 -84.02828 149099 -85.00732 112940 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01514 295574 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02299 405326 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.03081 233943 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03863 392539 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.01518 211081 -110.01516 104619 -111.02296 123043 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -113.0386 640891 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04644 319678 -137.03865 307633 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" -138.04645 308922 -139.05424 6177216 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.062 2336322 -141.06532 228447 -167.04915 425739 "Theoretical m/z 167.049142, Mass diff 0 (0.05 ppm), SMILES OC1=CC=CC(=C1)C=2C=CC=CC=2, Annotation [C12H10O-3H]+, Rule of HR True" -168.05692 7280965 -169.06026 1047974 -196.0518 10461173 "Theoretical m/z 196.051881, Mass diff 0 (0.41 ppm), SMILES O=C2C1=CC=CC=C1C=3C=CC=C(O)C2=3, Annotation [C13H8O2]+, Rule of HR False" -196.11925 421679 -197.0551 1527041 - -NAME: 1,4-Naphthoquinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1371.5 -PRECURSORMZ: 158.0362 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H6O2 -INCHIKEY: FRASJONUBLZVQX-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=O)C=CC(=O)C2=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -74.01514 162609 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" -75.02299 148183 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03079 574205 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 301361 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 85976 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.06994 48045 -85.00732 25897 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.06484 27189 -86.01513 39775 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10457 30267 -87.023 45013 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03863 33725 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -97.10125 37902 -98.01514 44575 -98.07268 44641 -98.10906 39313 -101.03866 48142 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04646 2018102 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05426 537011 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0257 979188 "Theoretical m/z 104.025664, Mass diff 0 (0.35 ppm), SMILES O=CC=1C=CC=CC=1, Annotation [C7H6O-2H]+, Rule of HR False" -105.06994 297737 -113.05973 29410 -114.04648 27191 -115.05426 168036 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0621 30968 -117.06989 46295 -118.07771 23328 -128.06209 68633 -129.06988 181631 -130.04138 1310711 "Theoretical m/z 130.041312, Mass diff 0 (0.52 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-2H]+, Rule of HR False" -131.04918 1218637 "Theoretical m/z 131.049137, Mass diff 0 (0.33 ppm), SMILES O=C(C=C)C=1C=CC=CC=1, Annotation [C9H8O-H]+, Rule of HR True" -132.05701 367864 -133.01363 34708 -133.06482 31888 -139.05421 26310 -141.06988 298931 -142.07773 39734 -152.06203 44872 -153.06982 61986 -155.08554 76393 -156.09334 247604 -157.02838 91001 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" -157.10118 139745 -158.03619 2234395 "Theoretical m/z 158.036225, Mass diff 0 (0.22 ppm), SMILES O=C1C=CC(=O)C2=CC=CC=C12, Annotation [C10H6O2]+, Rule of HR False" -159.03957 366073 -159.11679 24310 -160.05182 1480534 -161.05524 159774 -174.14027 39633 -176.04669 28529 -207.03233 23485 - -NAME: 2-Methylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1270.2 -PRECURSORMZ: 142.077 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10 -INCHIKEY: QIMMUPPBPVKWKM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=CC=CC=C2C=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -81.06955 44240 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -86.01467 47419 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10411 66829 -87.02258 64063 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03818 194880 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.01475 40447 -113.03805 88738 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 1565952 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05704 134729 -126.04575 49839 -139.05359 500853 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05696 87652 -141.0692 4024901 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.077 3680908 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C=C(C=CC2(=C1))C, Annotation [C11H10]+, Rule of HR False" -143.08035 407350 -207.03137 49345 - -NAME: 1-Methylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1286.6 -PRECURSORMZ: 142.077 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10 -INCHIKEY: QPUYECUOLPXSFR-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC2=CC=CC=C12 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -86.01471 55460 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02255 63785 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03819 213185 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.03806 89308 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -114.04584 45599 -115.0537 1789221 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05703 186878 -126.04581 66149 -139.05357 538932 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05687 96504 -141.0692 4443998 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -142.077 3888514 "Theoretical m/z 142.077698, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10]+, Rule of HR False" -143.08035 433165 - -NAME: 2,6-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1381.9 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: QHJMFSMPSZREIF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=CC=CC=C2C(=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -75.02259 27659 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03044 147908 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 83926 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.1008 53118 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03818 47892 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.08513 23008 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.03577 18878 -99.11639 23415 -102.04602 36409 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03801 25895 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05371 368988 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05711 53059 -117.06933 37794 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08501 30904 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -126.04583 33643 -127.05357 50578 -128.06145 271560 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 72531 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -135.11618 33652 -139.05357 180191 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05699 33442 -141.0692 1722319 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07254 200888 -143.08485 20275 "Theoretical m/z 143.085524, Mass diff 0.001 (4.71 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10+H]+, Rule of HR True" -150.02603 37914 -151.0535 52266 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 299468 -153.06909 362445 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07686 107513 -155.08476 642545 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 1710351 -157.09598 211240 -169.06392 17560 -174.13937 26427 -207.03134 17660 -400.98212 37498 - -NAME: 1,3-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1395.4 -PRECURSORMZ: 156.09258 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: SDDBCEWUYXVGCQ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C=CC=C(C2=CC=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -70.07742 281278 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08522 310258 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -76.03046 89541 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03825 55801 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05391 55147 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07738 115451 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08518 271458 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09304 302050 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.06448 20893 -85.10081 734397 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.01477 19986 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.10413 51629 -89.0382 42077 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -96.09295 71952 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -97.10079 554008 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.10859 115823 -99.1164 44544 -102.04597 28699 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -111.11635 35661 -115.05373 378772 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.05704 45071 -117.06934 27454 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -119.08499 53271 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -121.06427 15459 -124.12412 15234 -125.1319 25526 -126.04584 23926 -126.13976 95029 -127.05366 26189 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06146 196664 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06928 86135 "Theoretical m/z 129.069883, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -139.0536 114306 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 1498782 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 165959 -150.026 36802 -151.02328 32491 -152.0613 175193 -153.06915 227183 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07687 79056 -155.08476 261948 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09258 1035290 "Theoretical m/z 156.093354, Mass diff 0.001 (4.96 ppm), SMILES C2=CC=1C(=CC=CC=1C)C(=C2)C, Annotation [C12H12]+, Rule of HR False" -157.09595 147243 -192.18619 29512 -207.03134 24970 - -NAME: 1,4-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1414.3 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: YGYNBBAUIYTWBF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 25 -75.02264 28280 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03045 75158 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03826 37965 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -85.10081 114562 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.10413 29188 -87.02254 35303 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03821 54987 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -102.04598 42600 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.0537 561257 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05705 49588 -126.04581 59336 -127.05366 62254 "Theoretical m/z 127.054233, Mass diff 0.001 (4.51 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06146 316268 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 155068 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC=2C=CC=CC=2(C=1), Annotation [C10H8+H]+, Rule of HR True" -139.05359 86941 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -141.0692 2618273 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C=1C=CC=2C=C(C=CC=2(C=1))C, Annotation [C11H10-H]+, Rule of HR True" -142.07259 292109 -150.04565 40194 -151.05353 38707 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 222595 -153.06912 314230 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.07695 129710 -155.08475 213144 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 1084856 -157.09592 141546 - -NAME: 1,5-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1418 -PRECURSORMZ: 156.09253 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: APQSQLNWAIULLK-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C2=CC=CC=C12)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -70.07739 18450 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.0852 30751 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -76.03043 154737 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -76.5321 23824 -77.03824 102126 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05389 16173 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06955 18259 "Theoretical m/z 81.069878, Mass diff 0 (-4.04 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07736 199696 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08517 308718 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09302 81900 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 48045 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02254 20687 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.0382 36063 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.11639 31420 -102.04595 26679 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03802 19299 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 305084 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05704 37400 -117.06933 25547 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -126.04579 41145 -127.05359 34876 -128.06145 185979 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 57670 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -132.09283 21056 "Theoretical m/z 132.0939, Mass diff 0.001 (0 ppm), Formula C10H12" -139.05356 162189 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05701 30934 -141.06918 1149178 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 143194 -143.08472 34383 -145.06404 26948 -150.04575 27910 -151.05347 54367 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.0613 283532 -153.06908 367309 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.0769 81001 -155.08472 591765 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09253 1513867 -157.09587 193738 -159.11597 41362 -169.06387 27472 -179.05945 21372 -253.01535 22375 - -NAME: 1,2-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1432 -PRECURSORMZ: 156.09256 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: QNLZIZAQLLYXTC-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C2=CC=CC=C2C=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 32 -75.02263 16910 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03045 48687 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03825 29273 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.0461 22203 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -87.02254 25879 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.03819 23120 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04604 18055 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -98.10857 27886 -111.11634 24652 -113.03799 21354 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.0537 332081 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05702 41405 -120.09281 19872 -126.04585 33431 -127.05359 15987 -128.06146 134628 "Theoretical m/z 128.062058, Mass diff 0.001 (4.67 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06923 30601 -133.10056 29540 "Theoretical m/z 133.101725, Mass diff 0.001 (0 ppm), Formula C10H13" -139.05356 47243 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.05695 16976 -141.06918 1423198 "Theoretical m/z 141.069873, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07254 170376 -150.02592 20850 -151.02338 30021 -151.05344 26329 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06128 138216 -153.06908 163300 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -155.08472 191231 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09256 660211 -157.09598 84252 -225.04181 26777 -227.0211 17072 - -NAME: 1,8-Dimethylnaphthalene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1452.8 -PRECURSORMZ: 156.09254 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H12 -INCHIKEY: XAABPYINPXYOLM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C(=CC=CC2=CC=C1)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -71.08521 34697 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02265 32928 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03043 227511 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -76.53211 39760 -77.03825 128788 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -84.09303 49757 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.1008 49226 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02254 41516 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.0382 63236 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -98.10859 35998 -102.04598 42781 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -113.03807 33469 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -115.05372 625424 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.05705 75735 -126.04582 68910 -127.0536 65767 "Theoretical m/z 127.054233, Mass diff 0.001 (4.98 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -128.06145 296686 "Theoretical m/z 128.062058, Mass diff 0.001 (4.75 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8]+, Rule of HR False" -129.06926 148084 "Theoretical m/z 129.069883, Mass diff 0.001 (4.83 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8+H]+, Rule of HR True" -135.11623 25714 -139.05357 212772 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" -140.06151 46108 -141.0692 2568076 "Theoretical m/z 141.069873, Mass diff 0.001 (4.77 ppm), SMILES C1=CC=C2C(=C1)C=CC=C2C, Annotation [C11H10-H]+, Rule of HR True" -142.07256 303407 -145.10054 63073 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" -150.04568 72583 -151.05348 90837 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.06131 505871 -153.06909 646457 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" -154.0769 157701 -155.08473 705822 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" -156.09254 2096348 -157.09592 266269 -169.06392 45131 -179.05951 30854 - -NAME: 7,12-Dimethylbenz[a]anthracene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2819.7 -PRECURSORMZ: 256.1235 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H16 -INCHIKEY: ARSRBNBHOADGJU-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -84.09302 44874 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -93.52644 41870 -94.53421 69040 -100.03033 53251 -101.03818 85749 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -106.53419 95282 -107.54205 50144 -112.03021 107460 -113.03803 365730 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -113.53976 85517 -114.04592 97579 -118.53413 173837 -119.03583 80103 -119.08495 76773 "Theoretical m/z 119.086075, Mass diff 0.001 (0 ppm), Formula C9H11" -119.54194 748667 -120.04584 417932 -120.54748 109608 -125.03799 174076 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -125.53972 45009 -126.04582 331602 -126.54748 95571 -127.05364 216975 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" -127.55535 40634 -128.06143 85548 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -133.04108 180450 -133.54276 38966 -187.05333 39058 "Theoretical m/z 187.054775, Mass diff 0.001 (0 ppm), Formula C15H7" -189.06879 43220 "Theoretical m/z 189.070425, Mass diff 0.001 (0 ppm), Formula C15H9" -200.06111 41458 -202.07666 56767 -207.03134 121316 -211.00746 40748 -213.06863 83013 "Theoretical m/z 213.070425, Mass diff 0.001 (0 ppm), Formula C17H9" -215.08434 120370 "Theoretical m/z 215.086075, Mass diff 0.001 (0 ppm), Formula C17H11" -224.06088 87081 -226.07658 386192 -227.03868 91324 -228.09245 86886 -229.10039 79651 "Theoretical m/z 229.101179, Mass diff 0.001 (3.44 ppm), SMILES C3=CC=C4C=C2C(C=CC1=CC=CC=C12)=CC4(=C3), Annotation [C18H12+H]+, Rule of HR True" -237.0687 231618 "Theoretical m/z 237.070425, Mass diff 0.001 (0 ppm), Formula C19H9" -238.07729 120029 -239.08438 2189590 "Theoretical m/z 239.086075, Mass diff 0.001 (0 ppm), Formula C19H11" -240.09297 962568 -241.10016 2687882 "Theoretical m/z 241.101169, Mass diff 0.001 (4.19 ppm), SMILES C1=CC=C4C(=C1)C=CC3=CC2=CC=CC=C2C(=C34)C, Annotation [C19H14-H]+, Rule of HR True" -242.10338 549457 -243.10677 55507 -248.06087 43272 -250.0766 292548 -251.07977 71353 -252.09218 502862 -253.10005 176108 -254.10802 54153 -255.11569 538998 "Theoretical m/z 255.117375, Mass diff 0.001 (0 ppm), Formula C20H15" -256.12347 3696712 "Theoretical m/z 256.124665, Mass diff 0.001 (4.67 ppm), SMILES C1=CC=C2C(=C1)C=CC=4C2=C(C3=CC=CC=C3C=4C)C, Annotation [C20H16]+, Rule of HR False" -257.12677 762017 -258.13043 71129 - -NAME: 2,4-D butyl ester -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1696.6 -PRECURSORMZ: 277.03479 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H14Cl2O3 -INCHIKEY: UQMRAFJOBWOFNS-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 71 -72.98399 280016 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -74.01512 739952 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02296 890446 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.0386 262796 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -82.945 237399 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.97619 262549 -84.984 459258 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.96327 517055 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -86.99966 230944 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" -93.03357 256242 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06996 292013 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.98403 407852 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.99183 287675 -98.99963 331255 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -106.94502 244617 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.98401 2997934 "Theoretical m/z 108.983957, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99181 474163 -110.98105 914913 -110.99963 2284377 "Theoretical m/z 110.999607, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00745 700441 -112.99664 607906 -114.0045 181482 -125.98669 364185 -126.99452 278984 "Theoretical m/z 126.994526, Mass diff 0 (0.04 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00236 493726 -129.01018 480966 "Theoretical m/z 129.010176, Mass diff 0 (0.03 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO+H]+, Rule of HR True" -132.96066 1944574 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.95769 1230944 -136.95476 198017 -139.00575 2145321 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" -140.00913 203534 -141.00279 855418 -142.98944 225127 "Theoretical m/z 142.989982, Mass diff 0 (0 ppm), Formula C6H4ClO2" -144.96059 767387 "Theoretical m/z 144.960636, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.96846 192102 -146.97626 2155512 "Theoretical m/z 146.976286, Mass diff 0 (0.18 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -147.9796 194420 -148.97333 1144406 -150.02663 183575 -150.97038 165562 -155.99719 412644 -160.95552 1342911 "Theoretical m/z 160.955555, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=CC=1Cl)Cl, Annotation [C6H4Cl2O-H]+, Rule of HR True" -161.96332 7557064 -162.95254 1492248 -163.96033 4911431 -164.96372 522095 -165.95741 787059 -172.96675 2544409 -173.96996 199556 -174.97108 7107826 "Theoretical m/z 174.971195, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C7H6Cl2O-H]+, Rule of HR True" -175.97893 1542595 -176.96816 3867430 -177.97598 908012 -178.9652 605115 -183.99214 641692 -184.99992 16328618 "Theoretical m/z 185.000003, Mass diff 0 (0.45 ppm), SMILES O=C(O)COC1=CC=C(C=C1)Cl, Annotation [C8H7ClO3-H]+, Rule of HR True" -186.00324 1614128 -186.99692 5257593 "Theoretical m/z 186.995067, Mass diff -0.002 (0 ppm), Formula C11H4ClO" -188.00026 449256 -219.96883 2690380 -220.9722 232364 -221.96587 1754729 -223.96291 285691 -241.06258 1361299 "Theoretical m/z 241.062595, Mass diff 0 (0.06 ppm), SMILES O=C(OCCCC)COC1=CC=C(C=C1)Cl, Annotation [C12H15ClO3-H]+, Rule of HR True" -242.06593 174547 -243.05969 431403 -276.03146 6308882 "Theoretical m/z 276.031464, Mass diff 0 (0.02 ppm), SMILES O=C(OCCCC)COC=1C=CC(=CC=1Cl)Cl, Annotation [C12H14Cl2O3]+, Rule of HR False" -277.03479 827136 -278.02847 4101512 -279.03183 541891 -280.02557 670761 - -NAME: Chlorferone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2275.4 -PRECURSORMZ: 210.1277 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7ClO3 -INCHIKEY: ODZHLDRQCZXQFQ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -90.0402 131293 -92.06209 125815 -115.05425 57718 "Theoretical m/z 115.054223, Mass diff 0 (0.23 ppm), SMILES C=C(C1=CC=CC=C1)C, Annotation [C9H10-3H]+, Rule of HR True" -167.07295 147980 -168.08072 119610 -169.08867 77651 -181.08403 77903 -182.09634 189630 -193.08867 71065 -194.09638 320614 -195.10417 248704 -208.11217 54751 -209.12 126899 -210.12767 4420062 -211.13098 707945 -212.13423 49401 -281.21387 379867 -282.2171 84269 - -NAME: Carbofuran phenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1292.2 -PRECURSORMZ: 164.0831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H12O2 -INCHIKEY: WJGPNUBJBMCRQH-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CC2=C(O1)C(=CC=C2)O)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -77.03859 1498345 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04644 678582 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05426 516343 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06992 132229 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03861 280178 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05427 2556857 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06207 329393 "Theoretical m/z 92.062051, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8]+, Rule of HR False" -93.06993 1213811 "Theoretical m/z 93.069876, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -94.04137 1460664 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04918 667801 "Theoretical m/z 95.049141, Mass diff 0 (0.41 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08555 663185 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.04642 355470 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05424 4203378 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.05759 422119 -105.03352 457077 "Theoretical m/z 105.033494, Mass diff 0 (0.24 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" -106.04134 155068 "Theoretical m/z 106.041319, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-2H]+, Rule of HR False" -107.04916 1389070 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05697 213246 "Theoretical m/z 108.056969, Mass diff 0 (0.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O]+, Rule of HR False" -110.03627 465786 "Theoretical m/z 110.036233, Mass diff 0 (0.34 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" -115.05424 1217845 "Theoretical m/z 115.054229, Mass diff 0 (0.1 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06208 272820 "Theoretical m/z 116.062054, Mass diff 0 (0.23 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.06988 1839836 "Theoretical m/z 117.069879, Mass diff 0 (0.01 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -118.07769 716669 -119.08556 537274 "Theoretical m/z 119.085529, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-H]+, Rule of HR True" -121.0648 4498169 "Theoretical m/z 121.064794, Mass diff 0 (0.05 ppm), SMILES O2C=1C=CC=CC=1CC2, Annotation [C8H8O+H]+, Rule of HR True" -122.03622 3051862 "Theoretical m/z 122.036231, Mass diff 0 (0.09 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-2H]+, Rule of HR False" -122.06814 386597 -123.04401 3124574 "Theoretical m/z 123.044056, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC(=C1(O))C, Annotation [C7H8O2-H]+, Rule of HR True" -124.04749 408478 -129.06985 120172 "Theoretical m/z 129.069869, Mass diff 0 (0.15 ppm), SMILES C=1C=CC(=CC=1)CC(C)C, Annotation [C10H14-5H]+, Rule of HR True" -131.04916 4808452 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -132.0525 579684 -134.03618 167471 "Theoretical m/z 134.036231, Mass diff 0 (0.38 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-2H]+, Rule of HR False" -135.04404 620262 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2-H]+, Rule of HR True" -135.08043 244393 "Theoretical m/z 135.080442, Mass diff 0 (0.09 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.0519 268958 "Theoretical m/z 136.051881, Mass diff 0 (0.14 ppm), SMILES OC2=CC=CC1=C2(OCC1), Annotation [C8H8O2]+, Rule of HR False" -145.06476 1355467 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.0726 754030 "Theoretical m/z 146.072623, Mass diff 0 (0.16 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.0804 1535276 "Theoretical m/z 147.080448, Mass diff 0 (0.32 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" -148.05179 274697 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05963 9142659 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -150.06297 829935 -163.07532 318554 "Theoretical m/z 163.075905, Mass diff 0 (0 ppm), Formula C10H11O2" -164.0831 12008478 "Theoretical m/z 164.083176, Mass diff 0 (0.47 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" -165.08644 1301061 - -NAME: Diazinone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1791 -PRECURSORMZ: 304.09879 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H21N2O3PS -INCHIKEY: FHIVAFMUCKRCQO-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 88 -77.03818 39241 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04603 38351 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -81.06947 35469 -82.05214 62772 "Theoretical m/z 82.052548, Mass diff 0 (4.97 ppm), SMILES N=C(N)C(C)C, Annotation [C4H10N2-4H]+, Rule of HR False" -84.04399 364196 "Theoretical m/z 84.044391, Mass diff 0 (4.77 ppm), SMILES N=C(O)C=CC, Annotation [C4H7NO-H]+, Rule of HR True" -85.10076 175203 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.00547 56395 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" -93.04429 283679 "Theoretical m/z 93.044727, Mass diff 0 (4.7 ppm), SMILES N=1C=NC(=CC=1)C, Annotation [C5H6N2-H]+, Rule of HR True" -94.04752 72840 -96.0928 53939 "Theoretical m/z 96.0939, Mass diff 0.001 (0 ppm), Formula C7H12" -98.03574 39923 "Theoretical m/z 98.03709, Mass diff 0.001 (0 ppm), Formula CH9NO2P" -100.02103 36450 "Theoretical m/z 100.022095, Mass diff 0.001 (0 ppm), Formula C4H6NS" -102.04596 40179 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -105.06934 36874 "Theoretical m/z 105.070425, Mass diff 0.001 (0 ppm), Formula C8H9" -107.04859 88664 -109.0101 134575 "Theoretical m/z 109.011196, Mass diff 0.001 (0 ppm), Formula C6H5S" -109.03906 70684 -110.0179 98039 "Theoretical m/z 110.019332, Mass diff 0.001 (0 ppm), Formula C2H9NPS" -118.07703 58708 "Theoretical m/z 118.078561, Mass diff 0.001 (0 ppm), Formula C5H13NP" -119.05978 58807 "Theoretical m/z 119.060373, Mass diff 0.001 (4.98 ppm), SMILES N1=CC=CN=C1C(C)C, Annotation [C7H10N2-3H]+, Rule of HR True" -120.05637 32300 "Theoretical m/z 120.057515, Mass diff 0.001 (0 ppm), Formula C8H8O" -120.95011 36321 "Theoretical m/z 120.951312, Mass diff 0.001 (0 ppm), Formula C2H2O2PS" -121.06419 55834 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -123.11616 40691 "Theoretical m/z 123.117375, Mass diff 0.001 (0 ppm), Formula C9H15" -124.06247 963407 -125.06581 151026 -133.07533 97529 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" -134.08314 228672 -135.09094 602628 -136.09874 54139 -137.07019 3143761 -138.07352 443239 -140.03957 67361 "Theoretical m/z 140.038139, Mass diff -0.002 (0 ppm), Formula C3H10NO3S" -147.09082 129058 "Theoretical m/z 147.092223, Mass diff 0.001 (0 ppm), Formula C9H11N2" -148.05109 41912 "Theoretical m/z 148.052429, Mass diff 0.001 (0 ppm), Formula C9H8O2" -149.07004 68635 "Theoretical m/z 149.071488, Mass diff 0.001 (0 ppm), Formula C8H9N2O" -149.10649 32301 "Theoretical m/z 149.107873, Mass diff 0.001 (0 ppm), Formula C9H13N2" -151.08571 557692 -152.06122 38991 -152.09352 767344 -153.1013 892545 -154.10469 181930 -156.9865 53409 "Theoretical m/z 156.987697, Mass diff 0.001 (0 ppm), Formula C6H6OPS" -161.10632 63700 "Theoretical m/z 161.107873, Mass diff 0.001 (0 ppm), Formula C10H13N2" -162.11423 336056 "Theoretical m/z 162.113018, Mass diff -0.002 (0 ppm), Formula C7H16NO3" -163.12201 371687 "Theoretical m/z 163.123523, Mass diff 0.001 (0 ppm), Formula C10H15N2" -164.12987 198059 "Theoretical m/z 164.128668, Mass diff -0.002 (0 ppm), Formula C7H18NO3" -165.06894 48929 -165.10121 53263 "Theoretical m/z 165.102788, Mass diff 0.001 (0 ppm), Formula C9H13N2O" -166.04349 37830 "Theoretical m/z 166.045547, Mass diff 0.002 (0 ppm), Formula C5H13NOPS" -167.06277 182059 "Theoretical m/z 167.060923, Mass diff -0.002 (0 ppm), Formula C11H7N2" -168.0706 80588 "Theoretical m/z 168.068748, Mass diff -0.002 (0 ppm), Formula C11H8N2" -179.11682 2835299 "Theoretical m/z 179.118438, Mass diff 0.001 (0 ppm), Formula C10H15N2O" -180.12015 516586 -181.06375 46647 "Theoretical m/z 181.064688, Mass diff 0 (0 ppm), Formula C5H13N2O3S" -181.12334 46620 -183.03067 150749 "Theoretical m/z 183.032339, Mass diff 0.001 (0 ppm), Formula C7H8N2O2P" -195.09395 159379 "Theoretical m/z 195.093877, Mass diff -0.001 (0 ppm), Formula C11H16OP" -197.0463 36987 "Theoretical m/z 197.047989, Mass diff 0.001 (0 ppm), Formula C8H10N2O2P" -199.0619 1443884 "Theoretical m/z 199.063639, Mass diff 0.001 (0 ppm), Formula C8H12N2O2P" -201.07204 54303 "Theoretical m/z 201.071427, Mass diff -0.001 (0 ppm), Formula C6H18O3PS" -208.03038 78633 -215.05679 399816 -216.04695 378594 -217.08902 54073 -220.0054 71227 -227.09311 795228 -228.09648 110666 -231.0339 258107 -233.01314 242301 -233.06741 55761 -234.01662 53648 -243.08798 84871 -247.02861 104826 -248.03664 348169 -248.98703 35499 "Theoretical m/z 248.98876, Mass diff 0.001 (0 ppm), Formula C10H6N2O2PS" -249.03967 71709 -249.86086 33676 -250.03235 36632 -259.06516 74975 "Theoretical m/z 259.066455, Mass diff 0.001 (5 ppm), SMILES N1=C(OP(OCC)=S)C=C(N=C1C(C)C)C, Annotation [C10H17N2O2PS-H]+, Rule of HR True" -261.04431 129892 -276.06769 619807 -277.07089 49960 -278.06335 43215 -289.07553 176082 -304.09879 581911 -305.10251 79613 -306.09433 42823 - -NAME: Dimethachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1854.5 -PRECURSORMZ: 224.08272 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H18ClNO2 -INCHIKEY: SCCDDNKJYDZXMM-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 30 -77.03824 8442972 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 2315382 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 6660066 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -90.04605 1787125 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -103.05378 6729045 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06944 8433654 "Theoretical m/z 105.069873, Mass diff 0 (4.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -107.08506 1752862 "Theoretical m/z 107.085524, Mass diff 0 (4.33 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10+H]+, Rule of HR True" -115.05373 2485854 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05676 19419684 "Theoretical m/z 117.057301, Mass diff 0.001 (4.62 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06455 8182638 "Theoretical m/z 118.065126, Mass diff 0.001 (4.88 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.07242 3736834 "Theoretical m/z 119.072951, Mass diff 0.001 (4.46 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-2H]+, Rule of HR False" -120.08023 5080055 "Theoretical m/z 120.080776, Mass diff 0.001 (4.55 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.08803 2571292 "Theoretical m/z 121.088601, Mass diff 0.001 (4.71 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N]+, Rule of HR False" -130.06458 6459326 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.0724 6767939 "Theoretical m/z 131.072949, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08022 31652142 "Theoretical m/z 132.080774, Mass diff 0.001 (4.19 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.08806 7151473 "Theoretical m/z 133.088599, Mass diff 0.001 (4.05 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09578 169367808 "Theoretical m/z 134.096424, Mass diff 0.001 (4.8 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" -135.09906 16731885 -144.08011 1852855 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -146.09572 4247811 "Theoretical m/z 146.096429, Mass diff 0.001 (4.85 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -148.07492 31507712 -149.07829 2681920 -174.09047 6755013 "Theoretical m/z 174.091333, Mass diff 0.001 (4.96 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -197.05917 54084204 -198.0625 5111944 -199.0562 17760524 "Theoretical m/z 199.052582, Mass diff -0.004 (0 ppm), Formula C10H12ClO2" -206.11658 6749418 "Theoretical m/z 206.117557, Mass diff 0.001 (4.74 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CCOC, Annotation [C12H17NO2-H]+, Rule of HR True" -210.067 11076976 "Theoretical m/z 210.068012, Mass diff 0.001 (4.82 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)C)CCl, Annotation [C11H14ClNO-H]+, Rule of HR True" -212.06403 2246256 - -NAME: Alachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1889.5 -PRECURSORMZ: 269.11649 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20ClNO2 -INCHIKEY: XCSGPAVHZFQHGE-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 69 -77.03823 7568278 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04607 1958012 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 3875013 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.03818 4174972 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04605 4008230 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -94.04094 5450376 "Theoretical m/z 94.041313, Mass diff 0 (-3.97 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -102.04598 1895666 "Theoretical m/z 102.046398, Mass diff 0 (4.1 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05379 6671387 "Theoretical m/z 103.054223, Mass diff 0 (4.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04901 2498066 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06945 5419889 "Theoretical m/z 105.069873, Mass diff 0 (4.03 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -106.06464 1414291 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -115.05373 12298480 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0615 4195534 "Theoretical m/z 116.062054, Mass diff 0.001 (4.77 ppm), SMILES C1=CC(=CC(=C1)CC)C, Annotation [C9H12-4H]+, Rule of HR False" -117.05676 23782030 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06455 20299488 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.0724 4996824 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" -120.08023 4894228 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -121.06421 1494066 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -128.06145 6101180 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.06926 2647663 "Theoretical m/z 129.070425, Mass diff 0.001 (0 ppm), Formula C10H9" -130.06456 23158292 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.07236 14648666 "Theoretical m/z 131.073499, Mass diff 0.001 (0 ppm), Formula C9H9N" -132.08017 31843550 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" -133.08353 5109560 -134.0958 1855436 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" -142.06447 2507172 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" -143.0723 4522454 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" -144.08009 9888587 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.08788 5190496 "Theoretical m/z 145.088604, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-4H]+, Rule of HR False" -146.0957 30555928 "Theoretical m/z 146.096429, Mass diff 0.001 (4.99 ppm), SMILES NC1=C(C=CC=C1CC)CC, Annotation [C10H15N-3H]+, Rule of HR True" -147.10348 13604467 -148.11131 13066212 -149.09532 3240290 "Theoretical m/z 149.09664, Mass diff 0.001 (0 ppm), Formula C10H13O" -156.07997 1549189 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" -158.09567 10184530 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -159.10347 4369316 "Theoretical m/z 159.104244, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-4H]+, Rule of HR False" -160.11125 102146440 "Theoretical m/z 160.112069, Mass diff 0.001 (5.12 ppm), SMILES C1=CC(=C(NC)C(=C1)CC)CC, Annotation [C11H17N-3H]+, Rule of HR True" -161.11459 16693021 -162.12688 14955401 -163.13023 1527220 -170.09555 3598487 "Theoretical m/z 170.096974, Mass diff 0.001 (0 ppm), Formula C12H12N" -171.10333 1876378 -172.11116 9023941 "Theoretical m/z 172.112624, Mass diff 0.001 (0 ppm), Formula C12H14N" -173.11456 2522516 -174.09044 7379640 -175.09827 3954910 -176.10611 2257050 "Theoretical m/z 176.106983, Mass diff 0.001 (4.96 ppm), SMILES O=CNC1=C(C=CC=C1CC)CC, Annotation [C11H15NO-H]+, Rule of HR True" -186.09042 6103910 "Theoretical m/z 186.091889, Mass diff 0.001 (0 ppm), Formula C12H12NO" -188.106 75334808 -189.1093 9382458 -190.12161 8082673 -194.07208 2682088 "Theoretical m/z 194.073165, Mass diff 0.001 (0 ppm), Formula C14H10O" -196.06903 1382105 -202.12161 15767341 -203.12505 2163468 -206.0721 15590050 "Theoretical m/z 206.073652, Mass diff 0.001 (0 ppm), Formula C12H13ClN" -207.07539 2874923 -208.0692 7238454 -210.06715 1062715 -222.06699 1563068 "Theoretical m/z 222.068017, Mass diff 0.001 (4.63 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)C)CCl, Annotation [C12H16ClNO-3H]+, Rule of HR True" -224.08256 12096892 "Theoretical m/z 224.083667, Mass diff 0.001 (4.94 ppm), SMILES O=C(NC1=C(C=CC=C1CC)CC)CCl, Annotation [C12H16ClNO-H]+, Rule of HR True" -225.08577 1165887 -226.07964 4349614 -234.1477 3188662 "Theoretical m/z 234.148853, Mass diff 0.001 (4.92 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)COC)C, Annotation [C14H21NO2-H]+, Rule of HR True" -237.09036 10079488 -238.09837 13630332 "Theoretical m/z 238.099323, Mass diff 0.001 (4 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)CC)C)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" -239.08743 5229282 "Theoretical m/z 239.083882, Mass diff -0.004 (0 ppm), Formula C13H16ClO2" -240.09541 4476980 -269.11649 1079541 "Theoretical m/z 269.117707, Mass diff 0.001 (4.52 ppm), SMILES O=C(N(C=1C(=CC=CC=1CC)CC)COC)CCl, Annotation [C14H20ClNO2]+, Rule of HR False" - -NAME: Chlorpyrifos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1977.2 -PRECURSORMZ: 319.93759 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H11Cl3NO3PS -INCHIKEY: SBPBAQFWLVIOKP-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 107 -78.93982 1585800 "Theoretical m/z 78.940747, Mass diff 0 (0 ppm), Formula OPS" -79.92519 1243390 -80.91537 1744961 -80.9732 1692867 "Theoretical m/z 80.974156, Mass diff 0 (0 ppm), Formula H2O3P" -81.92314 430159 -83.97568 417928 "Theoretical m/z 83.976988, Mass diff 0.001 (0 ppm), Formula H4ClNP" -90.99391 819982 "Theoretical m/z 90.994891, Mass diff 0 (0 ppm), Formula C2H4O2P" -93.00957 784607 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" -95.94243 700316 "Theoretical m/z 95.940779, Mass diff -0.002 (0 ppm), Formula CCl2N" -96.95029 40313260 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" -97.9787 6827676 "Theoretical m/z 97.979575, Mass diff 0 (0 ppm), Formula C3HNOP" -98.94606 2634008 -99.97572 2080848 -106.94442 5660075 "Theoretical m/z 106.945354, Mass diff 0 (0 ppm), Formula C2HClOP" -107.93957 569903 -108.94148 6161204 -109.00435 2534409 "Theoretical m/z 109.005456, Mass diff 0.001 (0 ppm), Formula C2H6O3P" -109.97861 1019699 "Theoretical m/z 109.979575, Mass diff 0 (0 ppm), Formula C4HNOP" -110.9385 715722 -113.95292 1861336 "Theoretical m/z 113.951344, Mass diff -0.002 (0 ppm), Formula CH2Cl2NO" -114.96072 6163504 "Theoretical m/z 114.961877, Mass diff 0.001 (0 ppm), Formula H4O3PS" -118.94447 527656 "Theoretical m/z 118.945354, Mass diff 0 (0 ppm), Formula C3HClOP" -124.98142 1222187 -129.95058 702106 "Theoretical m/z 129.951646, Mass diff 0.001 (0 ppm), Formula C3HNOPS" -131.94762 412046 -132.94737 1672786 "Theoretical m/z 132.945924, Mass diff -0.002 (0 ppm), Formula CH3Cl2O3" -133.95514 2565760 "Theoretical m/z 133.956253, Mass diff 0.001 (0 ppm), Formula C3H2ClNOP" -134.94438 1063115 "Theoretical m/z 134.945833, Mass diff 0.001 (0 ppm), Formula C6PS" -135.95218 1564984 -143.93945 1375465 -145.93645 896923 -160.94206 1257024 -161.94984 995550 -162.93913 846103 "Theoretical m/z 162.938731, Mass diff -0.001 (0 ppm), Formula C2H5Cl2O2S" -163.94687 598115 "Theoretical m/z 163.949059, Mass diff 0.002 (0 ppm), Formula C4H4ClNPS" -165.92697 654416 "Theoretical m/z 165.928324, Mass diff 0.001 (0 ppm), Formula C3H2ClNOPS" -167.91597 3659306 "Theoretical m/z 167.917281, Mass diff 0.001 (0 ppm), Formula C3HCl2NOP" -168.92377 7279685 -169.91298 3588500 "Theoretical m/z 169.909608, Mass diff -0.004 (0 ppm), Formula H4Cl3NOP" -170.92078 7108788 "Theoretical m/z 170.920494, Mass diff -0.001 (0 ppm), Formula CH6Cl3OS" -171.90996 1777230 "Theoretical m/z 171.912195, Mass diff 0.002 (0 ppm), Formula C2HCl2NO2P" -171.9705 722828 "Theoretical m/z 171.971903, Mass diff 0.001 (0 ppm), Formula C6H4ClNOP" -172.91786 2368173 "Theoretical m/z 172.914838, Mass diff -0.004 (0 ppm), Formula C3H4Cl2PS" -177.92682 818007 "Theoretical m/z 177.928324, Mass diff 0.001 (0 ppm), Formula C4H2ClNOPS" -179.91586 2530238 -181.91286 1814304 "Theoretical m/z 181.909608, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOP" -183.90988 495533 -189.98093 569844 "Theoretical m/z 189.982468, Mass diff 0.001 (0 ppm), Formula C6H6ClNO2P" -193.92152 756917 "Theoretical m/z 193.923239, Mass diff 0.001 (0 ppm), Formula C4H2ClNO2PS" -195.91879 440344 "Theoretical m/z 195.917759, Mass diff -0.002 (0 ppm), Formula C7ClNPS" -196.9185 36694012 -197.92644 4557616 -198.91551 35393472 "Theoretical m/z 198.915408, Mass diff -0.001 (0 ppm), Formula C2H6Cl3O2S" -199.92346 4775898 "Theoretical m/z 199.922366, Mass diff -0.002 (0 ppm), Formula C7HCl2NP" -200.91254 11553417 "Theoretical m/z 200.909929, Mass diff -0.003 (0 ppm), Formula C5H4Cl3S" -201.92049 1764480 "Theoretical m/z 201.92276, Mass diff 0.002 (0 ppm), Formula C3H3Cl2NO3P" -202.90955 1181031 -206.93932 1749968 "Theoretical m/z 206.940269, Mass diff 0 (0 ppm), Formula C9HClO2P" -207.94707 10788566 "Theoretical m/z 207.948581, Mass diff 0.001 (0 ppm), Formula C6H5Cl2NOP" -208.93626 2640552 "Theoretical m/z 208.936144, Mass diff -0.001 (0 ppm), Formula C4H8Cl3OS" -209.94409 10202649 "Theoretical m/z 209.941652, Mass diff -0.003 (0 ppm), Formula C8HClNO2S" -210.9474 1412133 -211.88779 1104476 "Theoretical m/z 211.889352, Mass diff 0.001 (0 ppm), Formula C4HCl2NOPS" -211.94112 4333986 "Theoretical m/z 211.943495, Mass diff 0.002 (0 ppm), Formula C5H5Cl2NO2P" -212.8956 7137650 "Theoretical m/z 212.894673, Mass diff -0.001 (0 ppm), Formula C2H4Cl3O3S" -213.8849 1764534 "Theoretical m/z 213.881679, Mass diff -0.004 (0 ppm), Formula CH4Cl3NOPS" -213.899 663070 -214.89259 6606239 "Theoretical m/z 214.889194, Mass diff -0.004 (0 ppm), Formula C5H2Cl3OS" -215.88174 664421 "Theoretical m/z 215.884266, Mass diff 0.002 (0 ppm), Formula C3HCl2NO2PS" -216.88968 2324226 -225.93878 489122 "Theoretical m/z 225.938016, Mass diff -0.001 (0 ppm), Formula C9H3Cl2NP" -229.87967 640955 "Theoretical m/z 229.876594, Mass diff -0.004 (0 ppm), Formula CH4Cl3NO2PS" -239.88225 427788 "Theoretical m/z 239.884266, Mass diff 0.001 (0 ppm), Formula C5HCl2NO2PS" -240.92662 463998 "Theoretical m/z 240.92799, Mass diff 0.001 (0 ppm), Formula C9H3ClO2PS" -242.92395 486628 "Theoretical m/z 242.920494, Mass diff -0.004 (0 ppm), Formula C7H6Cl3OS" -243.88699 4519739 "Theoretical m/z 243.888873, Mass diff 0.001 (0 ppm), Formula C5H2Cl3NO2P" -245.88402 4223773 "Theoretical m/z 245.883394, Mass diff -0.001 (0 ppm), Formula C8Cl3NP" -247.88109 1369686 "Theoretical m/z 247.883788, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3P" -256.88507 3421436 -257.89288 31084750 "Theoretical m/z 257.894831, Mass diff 0.001 (0 ppm), Formula C5H3Cl2NO3PS" -258.8822 3825239 "Theoretical m/z 258.879023, Mass diff -0.004 (0 ppm), Formula C6H2Cl3O3S" -259.88986 21598186 "Theoretical m/z 259.889528, Mass diff -0.001 (0 ppm), Formula C9HCl3NS" -260.89352 1413432 -261.8866 4314280 -275.85889 3829081 -276.84805 405806 "Theoretical m/z 276.84496, Mass diff -0.004 (0 ppm), Formula C5HCl3O3PS" -277.8559 4171770 "Theoretical m/z 277.855465, Mass diff -0.001 (0 ppm), Formula C8Cl3NPS" -279.85281 1626363 "Theoretical m/z 279.855859, Mass diff 0.002 (0 ppm), Formula C4H2Cl3NO3PS" -284.9158 518854 -285.92404 14144100 -286.92767 1298717 -287.92099 11001270 "Theoretical m/z 287.918459, Mass diff -0.003 (0 ppm), Formula C4H10Cl3NO3PS" -288.92483 716388 -289.91806 3346028 "Theoretical m/z 289.921222, Mass diff 0.003 (0 ppm), Formula C7H7Cl3NO3S" -291.85373 1992590 -291.90671 592455 -293.85071 2569438 "Theoretical m/z 293.850379, Mass diff -0.001 (0 ppm), Formula C8Cl3NOPS" -295.8476 1313956 -303.88998 1159838 -305.8869 1213005 -312.94742 490437 -313.95514 25798238 -314.95871 2621611 -315.95203 17337526 -316.95572 1594724 -317.94913 3444610 -447.34415 603101 - -NAME: Fenoxaprop-ethyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2684.3 -PRECURSORMZ: 361.06937 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H16ClNO5 -INCHIKEY: PQKBPHSEKWERTG-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 79 -73.02811 327646 "Theoretical m/z 73.028408, Mass diff 0 (4.08 ppm), SMILES O=COCC, Annotation [C3H6O2-H]+, Rule of HR True" -75.02259 1189232 "Theoretical m/z 75.022928, Mass diff 0 (4.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03041 1501106 "Theoretical m/z 76.030753, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03823 574706 "Theoretical m/z 77.038578, Mass diff 0 (4.51 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.92526 299320 -81.06953 444271 "Theoretical m/z 81.069878, Mass diff 0 (-4.29 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92322 316244 -94.04093 5538787 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04871 794984 "Theoretical m/z 95.049141, Mass diff 0 (-4.53 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08513 881668 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -109.02795 377308 "Theoretical m/z 109.028408, Mass diff 0 (4.2 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" -111.99434 535966 "Theoretical m/z 111.994915, Mass diff 0 (0 ppm), Formula C8O" -113.99142 300272 -119.0486 4224172 "Theoretical m/z 119.049142, Mass diff 0.001 (4.55 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -120.05641 1338851 "Theoretical m/z 120.056967, Mass diff 0.001 (4.64 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -121.02786 1391518 "Theoretical m/z 121.028406, Mass diff 0.001 (4.51 ppm), SMILES OC1=CC=C(OC)C=C1, Annotation [C7H8O2-3H]+, Rule of HR True" -123.99429 395623 "Theoretical m/z 123.994851, Mass diff 0.001 (4.53 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.03804 457464 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04579 744426 -127.04107 639783 "Theoretical m/z 127.042199, Mass diff 0.001 (0 ppm), Formula C9H5N" -139.98909 1833257 "Theoretical m/z 139.98977, Mass diff 0.001 (4.86 ppm), SMILES OC=1C=C(C=CC=1(N))Cl, Annotation [C6H6ClNO-3H]+, Rule of HR True" -141.98616 574828 -144.02017 941980 -145.01863 339691 -152.04875 623897 "Theoretical m/z 152.047344, Mass diff -0.002 (0 ppm), Formula C8H8O3" -153.05652 1821893 "Theoretical m/z 153.057849, Mass diff 0.001 (0 ppm), Formula C11H7N" -154.06436 1237981 "Theoretical m/z 154.065674, Mass diff 0.001 (0 ppm), Formula C11H8N" -162.00969 1327979 "Theoretical m/z 162.011052, Mass diff 0.001 (0 ppm), Formula C9H5ClN" -164.04866 1161164 -165.05649 1201932 -166.00458 437575 "Theoretical m/z 166.005966, Mass diff 0.001 (0 ppm), Formula C8H5ClNO" -167.98386 1145919 "Theoretical m/z 167.984684, Mass diff 0.001 (4.9 ppm), SMILES OC1=NC=2C=CC(=CC=2(O1))Cl, Annotation [C7H4ClNO2-H]+, Rule of HR True" -168.99164 702260 -169.98084 435745 "Theoretical m/z 169.979752, Mass diff -0.002 (0 ppm), Formula C10HClN" -170.05916 1119927 "Theoretical m/z 170.060589, Mass diff 0.001 (0 ppm), Formula C11H8NO" -173.01442 324207 "Theoretical m/z 173.015803, Mass diff 0.001 (0 ppm), Formula C11H6Cl" -180.02016 756685 "Theoretical m/z 180.021617, Mass diff 0.001 (0 ppm), Formula C9H7ClNO" -180.08 446325 "Theoretical m/z 180.08078, Mass diff -0.001 (-4.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" -181.05136 523721 -182.05911 4272500 -183.06261 609850 -188.02519 1861648 "Theoretical m/z 188.026702, Mass diff 0.001 (0 ppm), Formula C11H7ClN" -189.02855 336461 -190.0222 654382 -200.02513 316380 "Theoretical m/z 200.026702, Mass diff 0.001 (0 ppm), Formula C12H7ClN" -204.02 482956 "Theoretical m/z 204.021617, Mass diff 0.001 (0 ppm), Formula C11H7ClNO" -205.02798 328710 "Theoretical m/z 205.028954, Mass diff 0 (0 ppm), Formula C14H5O2" -207.03131 705223 "Theoretical m/z 207.031475, Mass diff 0 (0.8 ppm), SMILES N2=C(OC1=CC=CC=C1)OC=3C=CC=CC2=3, Annotation [C13H9NO2-4H]+, Rule of HR False" -209.04614 362480 -209.08269 934678 -216.02004 970263 "Theoretical m/z 216.021617, Mass diff 0.001 (0 ppm), Formula C12H7ClNO" -217.02795 982305 "Theoretical m/z 217.028954, Mass diff 0 (0 ppm), Formula C15H5O2" -218.01698 501890 -219.02487 296926 "Theoretical m/z 219.023475, Mass diff -0.002 (0 ppm), Formula C18H3" -232.01494 879410 "Theoretical m/z 232.016531, Mass diff 0.001 (0 ppm), Formula C12H7ClNO2" -233.02292 540125 -234.0118 327855 "Theoretical m/z 234.011052, Mass diff -0.001 (0 ppm), Formula C15H5ClN" -238.04875 1321828 "Theoretical m/z 238.048225, Mass diff -0.001 (0 ppm), Formula C8H13ClNO5" -242.03564 1270350 "Theoretical m/z 242.037267, Mass diff 0.001 (0 ppm), Formula C14H9ClNO" -244.05128 2840642 "Theoretical m/z 244.052917, Mass diff 0.001 (0 ppm), Formula C14H11ClNO" -245.05446 467422 -246.04817 1010811 "Theoretical m/z 246.052823, Mass diff 0.004 (0 ppm), Formula C13H10O5" -259.00201 412450 "Theoretical m/z 259.003088, Mass diff 0.001 (4.16 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3-2H]+, Rule of HR False" -260.04614 3007942 "Theoretical m/z 260.047831, Mass diff 0.001 (0 ppm), Formula C14H11ClNO2" -261.01758 7723234 "Theoretical m/z 261.018739, Mass diff 0.001 (4.44 ppm), SMILES OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3, Annotation [C13H8ClNO3]+, Rule of HR False" -262.02081 1923819 -263.01465 2455840 "Theoretical m/z 263.011111, Mass diff -0.004 (0 ppm), Formula C13H8ClO4" -264.01773 314205 -270.03049 1483589 "Theoretical m/z 270.031646, Mass diff 0.001 (4.28 ppm), SMILES N(=COC1=CC=C(OCC)C=C1)C2=CC=C(C=C2)Cl, Annotation [C15H14ClNO2-5H]+, Rule of HR True" -272.02753 760118 -287.03305 296198 "Theoretical m/z 287.034369, Mass diff 0.001 (4.6 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-2H]+, Rule of HR False" -288.04086 28911986 "Theoretical m/z 288.042194, Mass diff 0.001 (4.63 ppm), SMILES N2=C(OC1=CC=C(OCC)C=C1)OC=3C=C(C=CC2=3)Cl, Annotation [C15H12ClNO3-H]+, Rule of HR True" -289.04425 4778336 -290.03787 9441578 "Theoretical m/z 290.037267, Mass diff -0.001 (0 ppm), Formula C18H9ClNO" -291.04123 1507853 -361.06937 19323494 "Theoretical m/z 361.071168, Mass diff 0.002 (4.98 ppm), SMILES O=C(OCC)C(OC3=CC=C(OC1=NC=2C=CC(=CC=2(O1))Cl)C=C3)C, Annotation [C18H16ClNO5]+, Rule of HR False" -362.07282 3662082 -363.0661 5954165 -364.06961 1150464 - -NAME: Atrazine -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1730.4 -PRECURSORMZ: 215.0921 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H14ClN5 -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 75 -70.07738 261744 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.06 172547 -79.05386 328258 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04911 107632 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.06952 97629 "Theoretical m/z 81.069878, Mass diff 0 (-4.41 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07732 207044 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08512 204813 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09296 125902 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10078 443984 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.99442 161318 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" -88.97107 196092 -90.0101 172752 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" -91.51465 86883 -92.05714 96909 -92.06162 91527 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -92.52242 1090487 -93.00958 412070 -93.52097 236223 -97.02797 84433 "Theoretical m/z 97.028099, Mass diff 0 (0 ppm), Formula H6ClN4" -99.53011 70571 -101.52764 74698 -104.00047 976893 -105.0209 690149 "Theoretical m/z 105.021404, Mass diff 0 (4.8 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" -105.99753 474886 -106.04075 69716 "Theoretical m/z 106.040522, Mass diff -0.001 (0 ppm), Formula C5H4N3" -107.01794 269665 -109.1006 137269 "Theoretical m/z 109.101725, Mass diff 0.001 (0 ppm), Formula C8H13" -110.04558 651494 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" -110.07068 76115 -111.11627 123377 "Theoretical m/z 111.117375, Mass diff 0.001 (0 ppm), Formula C8H15" -116.00039 107534 -117.00822 119898 -117.06925 157369 -119.03648 183176 "Theoretical m/z 119.037052, Mass diff 0.001 (4.8 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" -119.08498 199018 -123.06579 239874 -130.01602 627085 "Theoretical m/z 130.016656, Mass diff 0.001 (4.89 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-3H]+, Rule of HR True" -131.01115 366426 -132.03165 945436 "Theoretical m/z 132.032306, Mass diff 0.001 (4.97 ppm), SMILES N=C(N=CCl)NCC, Annotation [C4H8ClN3-H]+, Rule of HR True" -133.01285 166104 -133.03499 108959 -134.02866 280418 -135.0658 145267 -136.06105 233412 -139.08002 182459 -142.9919 184538 -145.01421 638693 -146.022 171425 -147.01125 106950 -150.07671 78096 "Theoretical m/z 150.077417, Mass diff 0.001 (4.71 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-3H]+, Rule of HR True" -152.09222 166058 -158.02193 850716 -159.02351 233090 -159.04242 82015 "Theoretical m/z 159.043196, Mass diff 0.001 (4.88 ppm), SMILES N=1C=NC(=NC=1NCC)Cl, Annotation [C5H7ClN4+H]+, Rule of HR True" -160.01897 356657 -164.09219 245467 -172.03751 1351730 -173.04529 1792233 -174.03455 653244 -175.04231 580003 -176.04572 108899 -180.12338 150248 -184.08728 126076 -188.0502 70002 -189.05804 95496 -198.05301 195391 "Theoretical m/z 198.054648, Mass diff 0.001 (0 ppm), Formula C7H9ClN5" -200.06863 6802994 -201.07194 505458 -202.06563 2472036 -203.06898 254460 -214.08426 385837 "Theoretical m/z 214.085948, Mass diff 0.001 (0 ppm), Formula C8H13ClN5" -215.0921 2052648 -216.09541 249078 -217.08914 867877 -218.09242 127146 - -NAME: Malathion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1964.4 -PRECURSORMZ: 173.07994 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19O6PS2 -INCHIKEY: JXSJBGJIGXNWCI-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -71.01244 949595 "Theoretical m/z 71.012758, Mass diff 0 (4.47 ppm), SMILES O=C(OC)C, Annotation [C3H6O2-3H]+, Rule of HR True" -73.06446 406093 "Theoretical m/z 73.06534, Mass diff 0 (0 ppm), Formula C4H9O" -74.98961 405308 "Theoretical m/z 74.990461, Mass diff 0 (0 ppm), Formula C2H3OS" -78.99399 6488444 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -86.98956 1106725 "Theoretical m/z 86.990461, Mass diff 0 (0 ppm), Formula C3H3OS" -92.05718 395036 -93.0096 28995046 "Theoretical m/z 93.00999, Mass diff 0 (4.2 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -94.01288 550290 -94.04093 6000624 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -94.91693 1833645 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" -94.97112 1435225 "Theoretical m/z 94.9715, Mass diff 0 (4 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" -95.0443 600275 -95.92477 780220 -99.00722 25639558 "Theoretical m/z 99.008219, Mass diff 0 (0 ppm), Formula C4H3O3" -100.01504 2334958 -101.02289 1047346 "Theoretical m/z 101.023869, Mass diff 0 (0 ppm), Formula C4H5O3" -102.98436 2181288 "Theoretical m/z 102.985375, Mass diff 0 (0 ppm), Formula C3H3O2S" -103.05376 1915079 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.02543 467681 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -110.96589 1406476 "Theoretical m/z 110.966411, Mass diff 0.001 (4.7 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" -114.98428 583805 "Theoretical m/z 114.985375, Mass diff 0.001 (0 ppm), Formula C4H3O2S" -117.01768 3906636 "Theoretical m/z 117.018784, Mass diff 0.001 (0 ppm), Formula C4H5O4" -117.05673 3769636 "Theoretical m/z 117.055169, Mass diff -0.002 (0 ppm), Formula C5H9O3" -117.06929 3204899 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" -118.96133 423162 "Theoretical m/z 118.962532, Mass diff 0.001 (0 ppm), Formula C3H3OS2" -124.98147 38912148 "Theoretical m/z 124.982067, Mass diff 0.001 (4.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -125.9848 1129226 -126.03055 1468480 "Theoretical m/z 126.03114, Mass diff 0.001 (4.68 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-4H]+, Rule of HR False" -126.97726 3107877 -127.03834 23198548 "Theoretical m/z 127.038965, Mass diff 0.001 (4.92 ppm), SMILES O=CCCC(=O)OCC, Annotation [C6H10O3-3H]+, Rule of HR True" -128.04173 1850689 -128.9763 612134 "Theoretical m/z 128.977527, Mass diff 0.001 (0 ppm), Formula CH6O3PS" -131.01552 3167887 "Theoretical m/z 131.016122, Mass diff 0.001 (4.6 ppm), SMILES O=C(OCC)C(C)S, Annotation [C5H10O2S-3H]+, Rule of HR True" -131.07236 808521 -132.02318 511895 -141.98419 482571 -142.99194 11322129 "Theoretical m/z 142.993177, Mass diff 0.001 (0 ppm), Formula C2H8O3PS" -144.98772 452780 -145.04881 4884207 "Theoretical m/z 145.049533, Mass diff 0.001 (4.99 ppm), SMILES O=C(O)CCC(=O)OCC, Annotation [C6H10O4-H]+, Rule of HR True" -146.99254 2046919 "Theoretical m/z 146.992963, Mass diff 0 (0 ppm), Formula C4H3O6" -156.95335 2536368 "Theoretical m/z 156.954136, Mass diff 0.001 (5 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" -157.96117 6822792 -158.96906 929890 "Theoretical m/z 158.969786, Mass diff 0.001 (4.56 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" -159.01022 1551232 -159.95696 622680 -171.02333 419486 "Theoretical m/z 171.024477, Mass diff 0.001 (0 ppm), Formula C4H12O3PS" -173.07994 13637609 -174.08334 1086811 -182.96886 598669 -198.9637 433466 -210.96362 1968790 -226.9584 716342 -237.95076 480123 -254.95329 1116105 -255.99764 1089340 - -NAME: Metazachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2036.8 -PRECURSORMZ: 277.09604 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16ClN3O -INCHIKEY: STEPQTYSZVCJPV-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -77.03825 83458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.994 43233 -79.0539 359422 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -79.92526 59386 -81.04439 2074732 "Theoretical m/z 81.044727, Mass diff 0 (4.16 ppm), SMILES N1=CC=CN1C, Annotation [C4H6N2-H]+, Rule of HR True" -82.04771 103804 -85.02806 69847 -85.10082 50345 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.03585 56207 "Theoretical m/z 86.035437, Mass diff -0.001 (0 ppm), Formula C2H4N3O" -87.98786 43473 -90.04605 131126 "Theoretical m/z 90.046401, Mass diff 0 (3.89 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -94.04092 1950496 "Theoretical m/z 94.041313, Mass diff 0 (-4.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.01237 131456 -95.04425 254982 -96.02018 58032 "Theoretical m/z 96.021617, Mass diff 0.001 (0 ppm), Formula C2H7ClNO" -103.05378 165563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04901 74534 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -107.04867 71737 "Theoretical m/z 107.049141, Mass diff 0 (-4.4 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.04393 153397 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -116.04897 59357 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" -117.05675 1349584 "Theoretical m/z 117.057301, Mass diff 0.001 (4.7 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06456 142923 "Theoretical m/z 118.065126, Mass diff 0.001 (4.79 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -121.06423 71163 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.9434 50925 -131.07236 142501 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08018 3016973 "Theoretical m/z 132.080774, Mass diff 0.001 (4.49 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.05154 118774 "Theoretical m/z 133.052764, Mass diff 0.001 (0 ppm), Formula C8H7NO" -133.07538 92732 "Theoretical m/z 133.076573, Mass diff 0.001 (0 ppm), Formula C8H9N2" -133.08795 3972914 "Theoretical m/z 133.088599, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=C(NC)C(=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09575 1543144 -136.03865 93433 -141.06911 66256 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" -149.0226 177833 -160.07489 836970 -166.04096 85970 "Theoretical m/z 166.042352, Mass diff 0.001 (0 ppm), Formula C9H9ClN" -167.08462 155907 "Theoretical m/z 167.086075, Mass diff 0.001 (0 ppm), Formula C13H11" -176.04465 108953 -185.10634 73311 -192.07568 255251 -194.05499 120887 -196.03276 144461 -200.87195 57736 -207.03139 174261 "Theoretical m/z 207.031966, Mass diff 0.001 (2.78 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN)CCl, Annotation [C10H13ClN2O-5H]+, Rule of HR True" -209.05917 1136614 -210.06252 466364 -211.05621 671226 -212.05963 87013 -228.11202 176700 "Theoretical m/z 228.113132, Mass diff 0.001 (4.88 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)CN2N=CC=C2, Annotation [C13H15N3O-H]+, Rule of HR True" -229.11522 49165 -262.07315 59165 "Theoretical m/z 262.074176, Mass diff 0.001 (3.92 ppm), SMILES O=C(N(C1=CC=CC=C1C)CN2N=CC=C2)CCl, Annotation [C13H14ClN3O-H]+, Rule of HR True" - -NAME: Metolachlor -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1956.2 -PRECURSORMZ: 238.09814 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H22ClNO2 -INCHIKEY: WVQBLGZPHOPPFO-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -77.03823 7776205 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.99399 3409464 -79.05389 3161294 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -89.03818 3284900 "Theoretical m/z 89.038575, Mass diff 0 (4.44 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -93.00963 12502377 "Theoretical m/z 93.010717, Mass diff 0.001 (0 ppm), Formula C3H6ClO" -94.04093 5696374 "Theoretical m/z 94.041313, Mass diff 0 (-4.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -99.00722 11209307 -103.05376 6718184 "Theoretical m/z 103.054223, Mass diff 0 (4.5 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.06155 3642395 "Theoretical m/z 104.062048, Mass diff 0 (4.79 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-2H]+, Rule of HR False" -105.06941 3488756 "Theoretical m/z 105.069873, Mass diff 0 (4.41 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.05371 11983255 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" -116.06147 3350137 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" -117.05673 19818100 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06454 11058257 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.07243 5857706 "Theoretical m/z 119.073499, Mass diff 0.001 (0 ppm), Formula C8H9N" -120.08022 5385364 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -124.98149 17235604 "Theoretical m/z 124.979417, Mass diff -0.003 (0 ppm), Formula C6H2ClO" -127.03838 10888417 -128.06143 3198012 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -130.06455 16430164 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.07236 25081820 "Theoretical m/z 131.072949, Mass diff 0.001 (4.49 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-4H]+, Rule of HR False" -132.08014 15591055 "Theoretical m/z 132.080774, Mass diff 0.001 (4.8 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.08797 23631574 "Theoretical m/z 133.088599, Mass diff 0.001 (4.72 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09576 21821276 "Theoretical m/z 134.096424, Mass diff 0.001 (4.95 ppm), SMILES NC1=C(C=CC=C1CC)C, Annotation [C9H13N-H]+, Rule of HR True" -142.99196 4611110 "Theoretical m/z 142.989982, Mass diff -0.003 (0 ppm), Formula C6H4ClO2" -144.08008 11162664 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.08789 10172330 "Theoretical m/z 145.089149, Mass diff 0.001 (0 ppm), Formula C10H11N" -146.09567 35772320 "Theoretical m/z 146.096974, Mass diff 0.001 (0 ppm), Formula C10H12N" -147.09903 5613266 -158.09566 3414735 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -160.11133 7963553 "Theoretical m/z 160.112069, Mass diff 0.001 (4.62 ppm), SMILES C1=CC(=C(NCC)C(=C1)CC)C, Annotation [C11H17N-3H]+, Rule of HR True" -162.12685 314267296 -163.13014 38333436 -173.07993 5563966 -174.12685 3433206 -211.07481 14749272 "Theoretical m/z 211.075837, Mass diff 0.001 (4.87 ppm), SMILES O=C(NC1=C(C=CC=C1CC)C)CCl, Annotation [C11H14ClNO]+, Rule of HR False" -213.07184 4670183 "Theoretical m/z 213.068232, Mass diff -0.004 (0 ppm), Formula C11H14ClO2" -238.09814 132132456 "Theoretical m/z 238.099323, Mass diff 0.001 (4.97 ppm), SMILES O=C(N(C1=C(C=CC=C1CC)C)CC)CCl, Annotation [C13H18ClNO-H]+, Rule of HR True" -239.10146 18330366 -240.09514 43154992 -241.09845 5849990 - -NAME: Methyl parathion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1890 -PRECURSORMZ: 262.99982 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H10NO5PS -INCHIKEY: RLBIQVVOMOPOHC-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 79 -74.01473 230991 -75.02255 315655 -76.03039 331758 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0382 319276 "Theoretical m/z 77.038578, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04604 417106 "Theoretical m/z 78.046403, Mass diff 0 (4.65 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -78.99396 10612297 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -79.05383 211156 -79.9252 446140 -79.94762 348757 -80.04906 464179 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.03311 189631 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" -81.0695 181383 "Theoretical m/z 81.069878, Mass diff 0 (-4.66 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -81.92317 241006 -81.98679 212042 "Theoretical m/z 81.988032, Mass diff 0.001 (0 ppm), Formula H5NPS" -89.03814 184886 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.0538 230871 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.02522 448969 "Theoretical m/z 92.025664, Mass diff 0 (4.82 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" -93.00958 4055722 "Theoretical m/z 93.00999, Mass diff 0 (4.41 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -93.06943 164593 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.94087 177298 -93.9632 180518 -94.97102 792717 -94.99454 402300 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -96.00234 1238172 "Theoretical m/z 96.003682, Mass diff 0.001 (0 ppm), Formula CH7NPS" -97.02796 224921 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -106.04081 581952 "Theoretical m/z 106.041865, Mass diff 0.001 (0 ppm), Formula C7H6O" -106.99446 653912 "Theoretical m/z 106.995546, Mass diff 0.001 (0 ppm), Formula C6H3S" -107.04861 940684 "Theoretical m/z 107.049141, Mass diff -0.001 (-4.96 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.04383 605229 -109.00436 10640621 -110.00773 262928 -110.96584 456958 -111.04349 273021 "Theoretical m/z 111.044604, Mass diff 0.001 (0 ppm), Formula C6H7O2" -121.01004 302545 "Theoretical m/z 121.011196, Mass diff 0.001 (0 ppm), Formula C7H5S" -121.06419 313519 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -122.94338 665434 "Theoretical m/z 122.945833, Mass diff 0.002 (0 ppm), Formula C5PS" -123.04343 949427 "Theoretical m/z 123.044604, Mass diff 0.001 (0 ppm), Formula C7H7O2" -124.02094 1268815 "Theoretical m/z 124.022095, Mass diff 0.001 (0 ppm), Formula C6H6NS" -124.98142 15943677 -126.0305 542696 "Theoretical m/z 126.031694, Mass diff 0.001 (0 ppm), Formula C6H6O3" -127.01478 13822841 "Theoretical m/z 127.01602, Mass diff 0.001 (0 ppm), Formula C2H8O4P" -128.01813 299160 -128.06134 276997 "Theoretical m/z 128.062911, Mass diff 0.001 (0 ppm), Formula C6H11NP" -135.03081 179905 "Theoretical m/z 135.029348, Mass diff -0.002 (0 ppm), Formula C4H7O5" -136.03859 1776318 "Theoretical m/z 136.037173, Mass diff -0.002 (0 ppm), Formula C4H8O5" -136.99226 1875658 "Theoretical m/z 136.990855, Mass diff -0.002 (0 ppm), Formula C3H5O4S" -137.04639 307788 "Theoretical m/z 137.044998, Mass diff -0.002 (0 ppm), Formula C4H9O5" -138.00006 694093 "Theoretical m/z 138.00136, Mass diff 0.001 (0 ppm), Formula C6H4NOS" -138.99362 579970 "Theoretical m/z 138.994891, Mass diff 0.001 (0 ppm), Formula C6H4O2P" -139.02045 284231 "Theoretical m/z 139.021761, Mass diff 0.001 (0 ppm), Formula C7H7OS" -142.99187 2494520 -151.00775 245090 "Theoretical m/z 151.006505, Mass diff -0.002 (0 ppm), Formula C4H7O4S" -153.04117 1352222 -153.96277 199383 "Theoretical m/z 153.959889, Mass diff -0.003 (0 ppm), Formula C5NO3S" -154.01694 599216 "Theoretical m/z 154.017404, Mass diff 0 (0 ppm), Formula C3H8NO4S" -154.97055 971376 "Theoretical m/z 154.972047, Mass diff 0.001 (0 ppm), Formula C6H4OPS" -168.01041 418019 "Theoretical m/z 168.011924, Mass diff 0.001 (0 ppm), Formula C7H6NO2S" -169.01825 200937 "Theoretical m/z 169.017069, Mass diff -0.002 (0 ppm), Formula C4H9O5S" -171.97325 637931 "Theoretical m/z 171.970454, Mass diff -0.003 (0 ppm), Formula C5H2NO4S" -185.98869 203823 -199.95548 217680 -200.00957 1349822 -200.9762 313763 "Theoretical m/z 200.976983, Mass diff 0.001 (3.9 ppm), SMILES OP(OC1=CC=CC=C1)(OC)=S, Annotation [C7H9O3PS-3H]+, Rule of HR True" -201.98372 373685 -207.03124 216437 "Theoretical m/z 207.032719, Mass diff 0.001 (0 ppm), Formula C7H11O5S" -215.99934 1138625 -217.00749 302137 "Theoretical m/z 217.008274, Mass diff 0.001 (3.61 ppm), SMILES O(C1=CC=CC=C1)P(OC)(OC)=S, Annotation [C8H11O3PS-H]+, Rule of HR True" -217.97864 270690 -231.98158 532514 -233.02577 2283692 -234.02956 173590 -245.99713 5541160 -247.00496 836501 -247.99373 302399 -249.99196 246326 -261.99204 249212 "Theoretical m/z 261.993905, Mass diff 0.001 (0 ppm), Formula C8H9NO5PS" -262.99982 14290651 -264.00342 1173219 -264.99548 781108 - -NAME: Pendimethalin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2044.6 -PRECURSORMZ: 281.13574 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H19N3O4 -INCHIKEY: CHIFOSRWCNZCFN-UHFFFAOYSA-N -INCHI: -SMILES: CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 86 -76.03043 841727 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" -77.03824 8385225 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04609 3776124 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05389 4927148 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04912 1489014 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -81.04438 13552781 "Theoretical m/z 81.045273, Mass diff 0 (0 ppm), Formula C4H5N2" -89.0382 3600019 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04605 3162845 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -94.04096 6714399 "Theoretical m/z 94.041313, Mass diff 0 (-3.76 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04875 1341541 "Theoretical m/z 95.049141, Mass diff 0 (-4.11 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -102.04597 1278049 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05379 5557358 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04903 5423590 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06944 5863095 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06467 4673628 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.05991 2263036 "Theoretical m/z 107.060923, Mass diff 0 (0 ppm), Formula C6H7N2" -108.04392 1045268 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -115.05373 3185096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04897 4016377 "Theoretical m/z 116.050024, Mass diff 0.001 (0 ppm), Formula C8H6N" -117.05676 13146897 "Theoretical m/z 117.057849, Mass diff 0.001 (0 ppm), Formula C8H7N" -118.06457 12049122 "Theoretical m/z 118.065674, Mass diff 0.001 (0 ppm), Formula C8H8N" -119.05984 10637376 "Theoretical m/z 119.060923, Mass diff 0.001 (0 ppm), Formula C7H7N2" -120.04384 2487784 "Theoretical m/z 120.044939, Mass diff 0.001 (0 ppm), Formula C7H6NO" -120.0802 4488359 "Theoretical m/z 120.081324, Mass diff 0.001 (0 ppm), Formula C8H10N" -121.06427 2065418 "Theoretical m/z 121.06534, Mass diff 0.001 (0 ppm), Formula C8H9O" -128.06146 1146492 "Theoretical m/z 128.0626, Mass diff 0.001 (0 ppm), Formula C10H8" -129.04413 1490980 "Theoretical m/z 129.045273, Mass diff 0.001 (0 ppm), Formula C8H5N2" -130.06456 6187926 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.05983 6593012 "Theoretical m/z 131.060923, Mass diff 0.001 (0 ppm), Formula C8H7N2" -132.08018 27616614 "Theoretical m/z 132.081324, Mass diff 0.001 (0 ppm), Formula C9H10N" -133.08797 27363510 "Theoretical m/z 133.089149, Mass diff 0.001 (0 ppm), Formula C9H11N" -134.09578 12807072 "Theoretical m/z 134.096974, Mass diff 0.001 (0 ppm), Formula C9H12N" -135.05464 2498422 "Theoretical m/z 135.055838, Mass diff 0.001 (0 ppm), Formula C7H7N2O" -142.06447 1667280 "Theoretical m/z 142.065674, Mass diff 0.001 (0 ppm), Formula C10H8N" -143.07228 2794658 "Theoretical m/z 143.073499, Mass diff 0.001 (0 ppm), Formula C10H9N" -144.08011 5955085 "Theoretical m/z 144.081324, Mass diff 0.001 (0 ppm), Formula C10H10N" -145.07535 6023043 "Theoretical m/z 145.076573, Mass diff 0.001 (0 ppm), Formula C9H9N2" -146.08316 6449711 -147.05458 6371508 "Theoretical m/z 147.055294, Mass diff 0.001 (4.86 ppm), SMILES O=[N+]C=1C=C(C(=CC=1(N))C)C, Annotation [C8H11N2O-4H]+, Rule of HR False" -148.06232 2687785 -149.02258 1026894 "Theoretical m/z 149.023869, Mass diff 0.001 (0 ppm), Formula C8H5O3" -156.07999 1194232 "Theoretical m/z 156.081324, Mass diff 0.001 (0 ppm), Formula C11H10N" -157.07527 1746552 "Theoretical m/z 157.076573, Mass diff 0.001 (0 ppm), Formula C10H9N2" -158.09567 3225938 "Theoretical m/z 158.096974, Mass diff 0.001 (0 ppm), Formula C11H12N" -159.0909 4006521 "Theoretical m/z 159.092223, Mass diff 0.001 (0 ppm), Formula C10H11N2" -160.0749 9296888 "Theoretical m/z 160.076239, Mass diff 0.001 (0 ppm), Formula C10H10NO" -161.07013 10423381 "Theoretical m/z 161.071488, Mass diff 0.001 (0 ppm), Formula C9H9N2O" -162.07793 21376598 "Theoretical m/z 162.076633, Mass diff -0.002 (0 ppm), Formula C6H12NO4" -163.04936 4904278 -164.05713 2665805 -171.09078 1416862 "Theoretical m/z 171.092223, Mass diff 0.001 (0 ppm), Formula C11H11N2" -172.09851 3107982 "Theoretical m/z 172.100048, Mass diff 0.001 (0 ppm), Formula C11H12N2" -173.10646 3473196 "Theoretical m/z 173.107873, Mass diff 0.001 (0 ppm), Formula C11H13N2" -174.09047 7633312 "Theoretical m/z 174.091889, Mass diff 0.001 (0 ppm), Formula C11H12NO" -175.08565 1938075 "Theoretical m/z 175.087138, Mass diff 0.001 (0 ppm), Formula C10H11N2O" -176.04465 1853751 "Theoretical m/z 176.045455, Mass diff 0.001 (4.57 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-5H]+, Rule of HR True" -176.05704 1059368 -177.06488 1960598 "Theoretical m/z 177.066403, Mass diff 0.001 (0 ppm), Formula C9H9N2O2" -178.06032 1178244 "Theoretical m/z 178.061105, Mass diff 0.001 (4.41 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-3H]+, Rule of HR True" -179.06807 1612188 "Theoretical m/z 179.06893, Mass diff 0.001 (4.8 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(N))C)C, Annotation [C8H11N3O2-2H]+, Rule of HR False" -180.07582 1371853 -187.08554 854522 -188.1172 977302 "Theoretical m/z 188.118772, Mass diff 0.001 (0 ppm), Formula C11H14N3" -189.07616 2423019 "Theoretical m/z 189.078979, Mass diff 0.002 (0 ppm), Formula C11H11NO2" -190.06014 1857547 "Theoretical m/z 190.062994, Mass diff 0.002 (0 ppm), Formula C11H10O3" -191.06793 16507120 "Theoretical m/z 191.070819, Mass diff 0.002 (0 ppm), Formula C11H11O3" -192.0757 9191118 "Theoretical m/z 192.077302, Mass diff 0.001 (0 ppm), Formula C9H10N3O2" -193.07918 1631926 -194.05501 2362425 -202.09644 2545402 "Theoretical m/z 202.098037, Mass diff 0.001 (0 ppm), Formula C11H12N3O" -203.06805 988449 "Theoretical m/z 203.070819, Mass diff 0.002 (0 ppm), Formula C12H11O3" -208.07066 16852952 "Theoretical m/z 208.071661, Mass diff 0.001 (4.81 ppm), SMILES O=[N+]C=1C(NC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C9H12N3O3-2H]+, Rule of HR False" -209.05919 11820053 "Theoretical m/z 209.056232, Mass diff -0.004 (0 ppm), Formula C9H9N2O4" -210.06245 1323357 -211.05626 3254151 -218.0914 1578222 "Theoretical m/z 218.092406, Mass diff 0.001 (4.61 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-5H]+, Rule of HR True" -219.09938 956473 "Theoretical m/z 219.100231, Mass diff 0.001 (3.89 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-4H]+, Rule of HR False" -220.10707 4627898 "Theoretical m/z 220.108056, Mass diff 0.001 (4.48 ppm), SMILES O=[N+]C=1C=C(C(=C([N+]=O)C=1(NCCC))C)C, Annotation [C11H17N3O2-3H]+, Rule of HR True" -228.11204 1177836 "Theoretical m/z 228.113687, Mass diff 0.001 (0 ppm), Formula C13H14N3O" -234.08623 950909 "Theoretical m/z 234.087322, Mass diff 0.001 (4.67 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-4H]+, Rule of HR False" -236.10188 2805440 "Theoretical m/z 236.102972, Mass diff 0.001 (4.63 ppm), SMILES O=[N+]C=1C(NCCC)=C(C=C(C=1C)C)[N+](=O)[O-], Annotation [C11H16N3O3-2H]+, Rule of HR False" -252.09671 72876288 "Theoretical m/z 252.097889, Mass diff 0.001 (4.68 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NCCC))[N+](=O)[O-])C)C, Annotation [C11H15N3O4-H]+, Rule of HR True" -253.10007 9300746 -254.10142 738944 -263.12518 1621080 -281.13574 2778753 "Theoretical m/z 281.136994, Mass diff 0.001 (4.46 ppm), SMILES O=[N+]([O-])C=1C=C(C(=C(C=1(NC(CC)CC))[N+](=O)[O-])C)C, Annotation [C13H19N3O4]+, Rule of HR False" - -NAME: Phosmet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2460.2 -PRECURSORMZ: 316.99213 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7NO4 -INCHIKEY: WQINSVOOIJDOLJ-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -76.03039 938223 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03818 1629764 -78.91741 417336 -78.99396 406285 -79.05384 448837 "Theoretical m/z 79.054228, Mass diff 0 (4.9 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -93.00958 2273096 -104.02512 1400371 -105.03298 1295700 "Theoretical m/z 105.033489, Mass diff 0.001 (4.84 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" -124.94133 446127 -124.98142 449841 -130.02811 1679535 "Theoretical m/z 130.028747, Mass diff 0.001 (4.9 ppm), SMILES O=C(NC)C1=CC=CC=C1, Annotation [C8H9NO-5H]+, Rule of HR True" -133.02771 3772589 -160.03839 32462268 -161.0417 3305389 -192.01024 413541 - -NAME: Terbufos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1748.9 -PRECURSORMZ: 288.04202 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H21O2PS3 -INCHIKEY: XLNZEKHULJKQBA-UHFFFAOYSA-N -INCHI: -SMILES: CCOP(=S)(OCC)SCSC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 37 -78.96666 4765344 -79.94762 2117836 -80.95544 4358990 "Theoretical m/z 80.956397, Mass diff 0 (0 ppm), Formula H2OPS" -93.00956 10686891 "Theoretical m/z 93.010541, Mass diff 0 (0 ppm), Formula C2H6O2P" -94.91688 2681445 "Theoretical m/z 94.917904, Mass diff 0 (0 ppm), Formula PS2" -96.95028 68486008 "Theoretical m/z 96.951312, Mass diff 0 (0 ppm), Formula H2O2PS" -98.94604 3630837 -103.05706 6923557 -108.9866 12696377 -111.9195 3408562 -112.9273 3455122 "Theoretical m/z 112.928468, Mass diff 0.001 (0 ppm), Formula H2OPS2" -113.93516 4909655 -114.96072 14302103 -121.04064 8319740 -124.98138 20664108 -126.97716 1323476 -128.9221 20953470 "Theoretical m/z 128.923383, Mass diff 0.001 (0 ppm), Formula H2O2PS2" -129.92996 2541324 -130.9378 6774726 "Theoretical m/z 130.939033, Mass diff 0.001 (0 ppm), Formula H4O2PS2" -141.96626 13020066 -142.93771 2560230 "Theoretical m/z 142.939033, Mass diff 0.001 (0 ppm), Formula CH4O2PS2" -143.96205 1456564 -153.01244 16732426 -156.95322 4932592 -157.96104 3247980 -158.96884 4280730 -174.9095 22016342 "Theoretical m/z 174.911104, Mass diff 0.001 (0 ppm), Formula CH4O2PS3" -176.90529 2880794 -184.98433 5459457 -185.99216 5506018 -186.94585 2200956 -186.99994 7364585 -202.94066 26631148 -204.93648 3519234 -230.97186 131917936 -231.976 6664243 -232.96759 17918554 - -NAME: Terbutylazine -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1758.8 -PRECURSORMZ: 229.10765 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H16ClN5 -INCHIKEY: FZXISNSWEXTPMF-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -71.06 2574508 -79.00536 1694110 "Theoretical m/z 79.005751, Mass diff 0 (4.94 ppm), SMILES N=C(N)Cl, Annotation [CH3ClN2+H]+, Rule of HR True" -83.05996 9996581 "Theoretical m/z 83.060373, Mass diff 0 (4.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -86.97405 2458024 "Theoretical m/z 86.97445, Mass diff 0 (4.6 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2-3H]+, Rule of HR True" -90.01009 1268912 "Theoretical m/z 90.011052, Mass diff 0 (0 ppm), Formula C3H5ClN" -91.00533 5081380 "Theoretical m/z 91.005751, Mass diff 0 (4.62 ppm), SMILES N=CN=CCl, Annotation [C2H3ClN2+H]+, Rule of HR True" -93.01916 4409833 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05514 11182075 "Theoretical m/z 96.05562, Mass diff 0 (4.99 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" -99.53018 7325372 -100.52873 2287886 -104.00047 17744846 -105.02094 1096196 "Theoretical m/z 105.021404, Mass diff 0 (4.42 ppm), SMILES N(=CCl)CNC, Annotation [C3H7ClN2-H]+, Rule of HR True" -105.99753 5459552 -110.04558 6878760 "Theoretical m/z 110.04667, Mass diff 0.001 (0 ppm), Formula C3H4N5" -119.03646 6373704 "Theoretical m/z 119.037052, Mass diff 0.001 (4.97 ppm), SMILES N(=CCl)CNCC, Annotation [C4H9ClN2-H]+, Rule of HR True" -121.03348 2363708 -130.00345 1933466 -132.03163 15404442 -134.02866 4431906 -136.08624 7350887 "Theoretical m/z 136.087472, Mass diff 0.001 (0 ppm), Formula C7H10N3" -137.06886 2657750 -138.07669 28113208 -139.08002 1546901 -145.01421 7832122 -146.022 2180159 -147.01122 2325250 -158.02191 12520288 -160.01894 3491026 -172.03749 22085118 -173.0453 46127464 -174.03453 15223663 -175.0423 14816009 -176.05003 2875172 -178.1077 3732423 -186.05302 2237421 -187.06079 2053570 -197.05772 1530968 "Theoretical m/z 197.059399, Mass diff 0.001 (0 ppm), Formula C8H10ClN4" -212.06866 2628386 "Theoretical m/z 212.070298, Mass diff 0.001 (0 ppm), Formula C8H11ClN5" -214.08423 106836840 -215.08742 10030403 -216.08122 33948564 -217.08455 3361684 -229.10765 13517656 -230.11087 1502857 -231.10472 4342840 - -NAME: Trifluralin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1666.2 -PRECURSORMZ: 335.10678 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H16F3N3O4 -INCHIKEY: ZSDSQXJSNMTJDA-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -75.00368 1780017 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" -105.04421 6215666 "Theoretical m/z 105.045273, Mass diff 0.001 (0 ppm), Formula C6H5N2" -123.00341 2359458 "Theoretical m/z 123.004631, Mass diff 0.001 (0 ppm), Formula C7HF2" -125.01909 4473420 "Theoretical m/z 125.020282, Mass diff 0.001 (0 ppm), Formula C7H3F2" -126.01432 4692460 "Theoretical m/z 126.015531, Mass diff 0.001 (0 ppm), Formula C6H2F2N" -127.02215 3222447 "Theoretical m/z 127.020675, Mass diff -0.002 (0 ppm), Formula C3H5F2O3" -130.06448 2068956 "Theoretical m/z 130.065674, Mass diff 0.001 (0 ppm), Formula C9H8N" -131.00964 3356674 "Theoretical m/z 131.01086, Mass diff 0.001 (0 ppm), Formula C6H2F3" -132.01743 1741102 "Theoretical m/z 132.019787, Mass diff 0.002 (0 ppm), Formula C6H2N3O" -133.02527 2678984 "Theoretical m/z 133.02651, Mass diff 0.001 (0 ppm), Formula C6H4F3" -139.022 1886608 "Theoretical m/z 139.020675, Mass diff -0.002 (0 ppm), Formula C4H5F2O3" -140.02988 4014939 "Theoretical m/z 140.031181, Mass diff 0.001 (0 ppm), Formula C7H4F2N" -141.02513 3384482 "Theoretical m/z 141.02643, Mass diff 0.001 (0 ppm), Formula C6H3F2N2" -143.00952 3469162 "Theoretical m/z 143.009282, Mass diff -0.001 (0 ppm), Formula C4H3N2O4" -144.01735 1725840 "Theoretical m/z 144.019787, Mass diff 0.002 (0 ppm), Formula C7H2N3O" -145.02516 9547131 "Theoretical m/z 145.024932, Mass diff -0.001 (0 ppm), Formula C4H5N2O4" -146.02037 2666751 "Theoretical m/z 146.020181, Mass diff -0.001 (0 ppm), Formula C3H4N3O4" -147.02826 1679734 "Theoretical m/z 147.026904, Mass diff -0.002 (0 ppm), Formula C3H6F3O3" -148.03595 3371607 "Theoretical m/z 148.035831, Mass diff -0.001 (0 ppm), Formula C3H6N3O4" -151.03455 2908135 "Theoretical m/z 151.035932, Mass diff 0.001 (0 ppm), Formula C9H5F2" -152.02977 2116175 "Theoretical m/z 152.031181, Mass diff 0.001 (0 ppm), Formula C8H4F2N" -153.02501 3169999 "Theoretical m/z 153.02643, Mass diff 0.001 (0 ppm), Formula C7H3F2N2" -158.02034 3426164 "Theoretical m/z 158.020181, Mass diff -0.001 (0 ppm), Formula C4H4N3O4" -159.02812 8259080 "Theoretical m/z 159.026904, Mass diff -0.002 (0 ppm), Formula C4H6F3O3" -160.03592 10879528 "Theoretical m/z 160.035831, Mass diff -0.001 (0 ppm), Formula C4H6N3O4" -161.01994 2172381 "Theoretical m/z 161.020282, Mass diff 0 (0 ppm), Formula C10H3F2" -166.04541 2846394 "Theoretical m/z 166.046831, Mass diff 0.001 (0 ppm), Formula C9H6F2N" -171.01547 3008391 "Theoretical m/z 171.017008, Mass diff 0.001 (0 ppm), Formula C7H2F3N2" -172.03584 5619329 "Theoretical m/z 172.035831, Mass diff -0.001 (0 ppm), Formula C5H6N3O4" -173.03111 4059855 "Theoretical m/z 173.032658, Mass diff 0.001 (0 ppm), Formula C7H4F3N2" -174.01517 4747622 -176.03076 3080337 -185.04366 2044199 "Theoretical m/z 185.042554, Mass diff -0.002 (0 ppm), Formula C6H8F3O3" -186.03886 6180188 "Theoretical m/z 186.037803, Mass diff -0.002 (0 ppm), Formula C5H7F3NO3" -187.04658 5412949 "Theoretical m/z 187.048308, Mass diff 0.001 (0 ppm), Formula C8H6F3N2" -188.01807 7202588 "Theoretical m/z 188.017067, Mass diff -0.002 (0 ppm), Formula C4H5F3NO4" -189.02586 4436715 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" -190.03371 2237859 "Theoretical m/z 190.032717, Mass diff -0.002 (0 ppm), Formula C4H7F3NO4" -198.05138 4117907 "Theoretical m/z 198.051481, Mass diff 0 (0 ppm), Formula C7H8N3O4" -199.04669 2982827 "Theoretical m/z 199.048308, Mass diff 0.001 (0 ppm), Formula C9H6F3N2" -200.05443 2274018 "Theoretical m/z 200.053453, Mass diff -0.002 (0 ppm), Formula C6H9F3NO3" -201.02588 3991150 "Theoretical m/z 201.02643, Mass diff 0 (0 ppm), Formula C11H3F2N2" -202.03369 9292457 "Theoretical m/z 202.032717, Mass diff -0.002 (0 ppm), Formula C5H7F3NO4" -206.02864 21375318 -207.03156 1787997 -212.06694 3459441 "Theoretical m/z 212.067131, Mass diff 0 (0 ppm), Formula C8H10N3O4" -213.06227 3684944 "Theoretical m/z 213.063958, Mass diff 0.001 (0 ppm), Formula C10H8F3N2" -214.07011 4170270 "Theoretical m/z 214.074228, Mass diff 0.004 (0 ppm), Formula C12H10N2O2" -217.00812 2440330 -218.02858 2231219 "Theoretical m/z 218.026489, Mass diff -0.003 (0 ppm), Formula C8H6F2NO4" -219.02385 1693582 -231.02382 1947284 "Theoretical m/z 231.025761, Mass diff 0.001 (0 ppm), Formula C13H5F2O2" -232.03162 6977626 "Theoretical m/z 232.032243, Mass diff 0 (0 ppm), Formula C11H4F2N3O" -234.01092 2792672 -248.02641 25813254 -249.02985 2369235 -260.06287 5448901 "Theoretical m/z 260.064142, Mass diff 0.001 (4.89 ppm), SMILES O=[N+]C1=CC(=CC([N+]=O)=C1(NCCC))C(F)(F)F, Annotation [C10H12F3N3O2-3H]+, Rule of HR True" -264.02127 164187104 -265.02472 14900002 -274.06201 4129358 -290.07318 19677018 -291.07675 2160552 -306.06787 107158808 -307.07153 12362124 -316.10846 6390679 -318.10409 7754021 - - -NAME: 2,2',3,4,4',5',6-Heptabromodiphenyl ether -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3206.1 -PRECURSORMZ: 722.44855 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Br7O -INCHIKEY: ILPSCQCLBHQUEM-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Br)Br)Br)OC2=C(C(=C(C=C2Br)Br)Br)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 186 -70.07772 97814 -73.04681 116850 -74.01511 420828 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.05424 181748 -79.92562 133326 -80.91579 82129 -81.06991 192909 -83.08553 141527 -91.05427 88543 -93.06995 111120 -94.04136 416238 -95.08556 398677 -97.10121 94033 -106.94914 79645 "Theoretical m/z 106.949637, Mass diff 0 (0 ppm), Formula C2H4Br" -107.08553 124166 -109.10121 200782 -110.10902 60809 -117.92353 81325 -122.10895 71703 -123.1168 125852 -127.92551 61422 -129.92368 54293 -131.08554 52443 -133.01353 71766 -134.01504 140922 -135.02287 466521 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -135.06241 484390 -135.11681 123155 -136.03064 67494 -137.13246 72865 -138.91777 54909 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" -139.92558 450553 -140.93338 753189 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" -141.92352 458999 -142.93137 694756 -146.42938 117810 -147.42844 220433 -148.42734 103981 -149.13245 53978 -151.92557 768733 -152.93333 481081 "Theoretical m/z 152.933987, Mass diff 0 (0 ppm), Formula C6H2Br" -153.92346 759241 -154.93121 447086 -163.14807 140901 -177.16362 65573 -186.88763 192806 -187.38286 102904 -187.88654 198484 -188.88574 58292 -191.17931 387827 -192.18256 67413 -194.84384 106054 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" -196.84192 239398 -198.87511 86566 -199.8859 81764 -200.88492 242698 -201.88406 237955 -202.87112 70413 -212.9334 112619 "Theoretical m/z 212.933987, Mass diff 0 (0 ppm), Formula C11H2Br" -213.94139 154689 -214.93123 251447 -215.9393 131389 -216.94693 96146 -218.84386 628373 "Theoretical m/z 218.844499, Mass diff 0 (0 ppm), Formula C5HBr2" -219.21075 143519 -219.83386 107471 -220.84186 1180261 -221.84976 176861 -222.83977 603105 "Theoretical m/z 222.839414, Mass diff -0.001 (0 ppm), Formula C4HBr2O" -223.8475 66007 -225.34784 130038 -226.34676 452358 -227.34573 649654 -227.84738 80613 -228.34474 463156 -229.34352 91356 -230.84392 226748 "Theoretical m/z 230.843942, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=C(C=1)Br)Br, Annotation [C6H4Br2-3H]+, Rule of HR True" -231.85165 356952 -232.84189 445989 -233.84985 666500 -234.83978 233373 "Theoretical m/z 234.839414, Mass diff -0.001 (0 ppm), Formula C5HBr2O" -235.84786 340794 -239.84938 59582 -240.84813 219663 -241.847 312711 -242.84613 187070 -247.8468 93674 -249.84453 207846 -251.84241 99187 -278.8045 255831 -279.80344 1184491 -280.30508 129589 -280.80243 2298515 -281.05112 68726 -281.30402 280751 -281.80136 2242036 -282.30307 309057 -282.80032 1131433 -283.30206 137982 -283.79938 193191 -292.85962 632442 "Theoretical m/z 292.860149, Mass diff 0 (0 ppm), Formula C11H3Br2" -293.86298 62728 -294.85736 1246264 -295.85986 127518 -296.85544 602562 "Theoretical m/z 296.855064, Mass diff -0.001 (0 ppm), Formula C10H3Br2O" -297.76215 56935 -297.85892 55342 -298.76974 183557 "Theoretical m/z 298.770661, Mass diff 0 (0 ppm), Formula C5H2Br3" -299.06158 96576 -299.76034 190050 -300.768 543008 -301.75815 154299 -302.76602 554040 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" -304.76364 177314 -309.76193 131906 -311.76013 398528 -313.75815 406842 -315.75616 118623 -321.86166 65378 -322.85196 120264 -323.86072 123406 -327.75513 197680 -329.75284 194351 -331.75076 62666 -340.77368 65778 -371.77737 64687 -372.76846 194956 -373.77566 229203 -374.78332 316834 -375.7738 243670 -376.68036 137927 "Theoretical m/z 376.681173, Mass diff 0 (0 ppm), Formula C5HBr4" -376.78134 200844 -377.77222 85855 -378.67859 483836 -380.67654 768383 "Theoretical m/z 380.676088, Mass diff -0.001 (0 ppm), Formula C4HBr4O" -382.67444 475585 -384.6731 124007 -399.77286 312988 -401.77072 960695 -402.77405 138740 -403.76883 1086144 -404.77231 141772 -405.76651 436582 -408.6713 74051 -450.69574 161552 "Theoretical m/z 450.696823, Mass diff 0.001 (0 ppm), Formula C11H3Br4" -452.69418 615673 -453.69635 65848 -454.69214 964950 "Theoretical m/z 454.691738, Mass diff -0.001 (0 ppm), Formula C10H3Br4O" -455.69608 120113 -456.69009 615646 -457.69345 73363 -458.6879 170862 -479.69876 211183 -480.68845 174936 -481.69681 768616 -482.68512 284477 -483.69464 1045053 -484.68134 245527 -485.69275 709496 -486.69647 69254 -487.69134 149664 -557.6106 539208 -558.61359 61518 -559.60846 2704436 -560.61188 330614 -561.60644 5115266 -562.60986 668100 -563.60431 4929560 -564.60785 647484 -565.6023 2279009 -566.60571 325662 -567.59992 438809 -568.60358 53864 -641.53796 132517 -643.53394 175512 -645.53296 127262 -717.44922 223563 -719.44641 679269 -720.44904 87077 -721.44446 1129900 -722.44855 136468 -723.4422 1052584 -724.44501 150739 -725.44025 608927 -726.44202 63366 -727.43866 150476 - - -NAME: 2-Chlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1463 -PRECURSORMZ: 188.0363 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H9Cl -INCHIKEY: LAXBNTIAOJWAOP-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)C2=CC=CC=C2Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -74.01419 533417 -75.02203 943321 -76.02983 2505350 -76.5315 346466 -77.03763 401633 -79.92464 297604 -81.92258 303472 -86.01405 423348 "Theoretical m/z 86.01565, Mass diff 0.001 (0 ppm), Formula C7H2" -87.0219 741412 "Theoretical m/z 87.023475, Mass diff 0.001 (0 ppm), Formula C7H3" -91.05313 282116 "Theoretical m/z 91.054775, Mass diff 0.001 (0 ppm), Formula C7H7" -94.04018 3602299 -98.01392 570231 -99.02173 528684 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -102.04517 334781 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" -113.03716 330504 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -114.04501 269649 -125.03702 397016 "Theoretical m/z 125.039125, Mass diff 0.002 (0 ppm), Formula C10H5" -126.04483 1534786 -127.05261 538298 "Theoretical m/z 127.054775, Mass diff 0.002 (0 ppm), Formula C10H7" -149.02144 331854 -150.04451 2104637 -151.05228 3215919 "Theoretical m/z 151.054775, Mass diff 0.002 (0 ppm), Formula C12H7" -152.06006 15521917 -153.06779 6803167 -154.07115 753818 -155.05835 304006 -169.06259 735672 -179.05808 862536 -187.02858 289154 "Theoretical m/z 187.031453, Mass diff 0.002 (0 ppm), Formula C12H8Cl" -188.03628 26481920 -189.03957 3423899 -190.0332 8676665 -191.03659 1108235 -281.04761 453836 - -NAME: 2,3-Dichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1668.2 -PRECURSORMZ: 221.9986 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H8Cl2 -INCHIKEY: XOMKZKJEJBZBJJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C=C1)C2=C(C(=CC=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -71.08518 268962 -74.01475 590407 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02258 1681216 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03039 1078876 "Theoretical m/z 76.030753, Mass diff 0 (4.77 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03818 246443 -79.92522 393152 -80.00307 336619 -81.92318 472293 -84.98355 466105 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.10076 243229 -86.01467 616139 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02253 623974 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.52952 565085 -93.01086 2930400 -93.51254 337239 -94.00937 940022 -96.98356 243908 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1002304 -99.02244 1019980 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04589 264631 "Theoretical m/z 102.04695, Mass diff 0.001 (0 ppm), Formula C8H6" -111.02235 590826 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -113.03796 346184 "Theoretical m/z 113.039125, Mass diff 0.001 (0 ppm), Formula C9H5" -122.0145 254173 -123.02226 320284 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.03793 442830 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -126.04575 1181286 -149.02257 556672 -150.04558 4093446 -151.05334 3083610 -152.06114 17103588 -153.0645 1867037 -169.06381 645588 -179.05934 791575 -186.02202 2239139 -187.02982 1409602 -188.01904 840718 -189.02684 410334 -207.03124 252990 -221.99858 24157000 -223.00188 2961819 -223.99553 15726746 -224.99886 1559392 -225.99255 2563470 - -NAME: 2,2',5-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1753.3 -PRECURSORMZ: 255.95943 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: DCMURXAZTZQAFB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C2=C(C=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -74.01473 698100 -75.02258 1941166 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -75.52422 192835 -79.92522 359834 -80.00307 279090 -81.92317 399081 -85.00689 447730 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01466 545204 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02254 452181 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -89.52946 220129 -92.00301 737016 -93.01086 3174334 -93.51252 391095 -94.00938 897673 -96.98351 471628 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1174935 -99.02243 1175632 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.50992 414186 -108.98346 260083 "Theoretical m/z 108.983957, Mass diff 0 (4.56 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99125 1987762 -110.49288 372671 -110.98973 1500532 -111.02236 377739 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -111.49136 237804 -111.98829 208536 -122.01444 458058 -123.02227 760680 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03013 345115 -125.03793 528217 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -127.97947 415672 -128.97792 368087 -136.00671 185564 -149.03777 882586 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -150.04553 5257708 -151.05328 2929650 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.05661 294128 -160.00652 342816 -169.06383 433735 -179.0593 542528 -184.00639 307333 -185.01408 353085 -186.022 17766624 -187.02533 2282768 -188.01901 5770607 -189.02237 683607 -219.98288 613893 -220.99075 8372300 -221.99403 1479334 -222.98776 5499068 -223.99107 755122 -224.98479 904449 -255.95943 13463077 -256.96277 1702580 -257.95645 12969940 -258.95987 1639102 -259.95346 4283280 -260.95688 517672 -261.95062 448898 - -NAME: 2,4',5-Trichlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1846.2 -PRECURSORMZ: 255.9595 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H7Cl3 -INCHIKEY: VAHKBZSAUKPEOV-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1C2=C(C=CC(=C2)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -74.01473 800654 -75.02258 1978542 "Theoretical m/z 75.022928, Mass diff 0 (4.63 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -79.92521 332985 -80.00304 261413 -81.92317 358491 -85.00687 349108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01469 555181 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02253 477938 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00301 865518 -93.01085 2979146 -93.51255 333073 -94.00935 898327 -96.9835 483511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 1144045 -99.02244 1102183 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.5099 439622 -108.98335 257970 -109.99123 1988575 -110.4929 367927 -110.98973 1561575 -122.01446 377925 -123.02228 703266 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03014 373989 -125.03794 507334 "Theoretical m/z 125.039125, Mass diff 0.001 (0 ppm), Formula C10H5" -127.97944 483873 -128.97795 511451 -136.00678 250303 -150.04555 5197884 -151.05333 2833962 "Theoretical m/z 151.054775, Mass diff 0.001 (0 ppm), Formula C12H7" -152.05667 265904 -160.00655 428044 -169.06383 405328 -179.0594 535093 -184.00639 364102 -185.01428 486235 -186.022 14344904 -187.02531 1947410 -188.019 4637896 -189.02234 578939 -219.98291 929371 -220.99095 630096 "Theoretical m/z 220.991932, Mass diff 0.001 (4.44 ppm), SMILES C=1C=CC(=C(C=1)C2=CC=C(C=C2)Cl)Cl, Annotation [C12H8Cl2-H]+, Rule of HR True" -221.98 631869 -222.9881 386702 -255.95947 24666394 -256.9628 3082541 -257.95642 24245546 -258.95981 3165135 -259.95346 7930494 -260.95685 878036 -261.95056 901455 - -NAME: 2,2',3,5'-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1962.9 -PRECURSORMZ: 289.92108 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: ALDJIKXAHSDLLB-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=C(C=CC(=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 81 -73.51101 142303 -74.01492 724524 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02277 818142 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -79.92543 209273 -83.97596 254436 -85.0071 520754 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01489 383943 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02274 339438 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00324 2230809 -92.50491 374855 -93.0018 790784 -96.98377 550081 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01488 1229319 -99.0227 992753 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -106.51019 278562 -107.97586 168416 -108.98372 719188 "Theoretical m/z 108.983957, Mass diff 0 (2.17 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99153 3239478 -110.49319 399941 -110.99003 1828994 -111.02264 227780 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" -111.49168 254298 -111.98856 315403 -120.96438 189954 -121.0645 202745 -122.01477 634872 -123.02258 932459 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" -124.03044 320062 -126.97197 1014482 -127.4759 282399 -127.97049 972350 -128.47436 331124 -128.96898 363425 -132.98355 198505 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99139 172276 -135.0226 259461 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" -144.96024 481200 "Theoretical m/z 144.960636, Mass diff 0 (2.73 ppm), SMILES C=1C=C(C=CC=1Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -145.95876 597010 -146.01471 200768 -146.95718 364240 -147.02243 623489 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -148.03024 334496 -149.03812 727570 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" -150.04593 3986756 -151.04927 446630 -158.99902 215793 "Theoretical m/z 159.000153, Mass diff 0.001 (0 ppm), Formula C10H4Cl" -160.00693 156295 -169.96794 193315 -182.99895 167833 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00685 1861817 -185.0146 1289750 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" -186.00389 740871 -187.01161 383634 -193.96785 254275 -195.96487 148442 -203.02521 299804 -207.03175 238738 -213.02081 359956 -218.97575 171398 "Theoretical m/z 218.976281, Mass diff 0.001 (2.43 ppm), SMILES C1=CC=C(C=C1)C=2C=C(C=CC=2Cl)Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" -219.98349 14036612 -220.98682 1925087 -221.98047 8963622 -222.98381 1199525 -223.97754 1563322 -224.98106 153684 -253.94441 351172 -254.95229 7903185 "Theoretical m/z 254.952961, Mass diff 0.001 (2.63 ppm), SMILES C=1C=CC(=C(C=1)C=2C=C(C=CC=2Cl)Cl)Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" -255.95554 1315954 -256.94931 7101440 -257.95252 1068678 -258.94644 2237486 -259.9494 226019 -260.94354 183502 -289.92108 10979791 "Theoretical m/z 289.921815, Mass diff 0.001 (2.53 ppm), SMILES C2=CC(C=1C=C(C=CC=1Cl)Cl)=C(C(=C2)Cl)Cl, Annotation [C12H6Cl4]+, Rule of HR False" -290.92441 1450023 -291.91809 13897702 -292.92145 1823634 -293.9151 6759612 -294.91834 906188 -295.91202 1424174 -296.91538 172025 - -NAME: 2,3',4,4'-Tetrachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2053 -PRECURSORMZ: 289.92032 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6Cl4 -INCHIKEY: RKLLTEAEZIJBAU-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 63 -74.01472 759782 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02257 815961 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -79.92521 501562 -81.92316 550676 -83.97572 272618 -84.98354 480060 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.01467 488527 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.02251 331956 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -92.00299 2372045 -92.50468 352514 -93.00156 798398 -96.98348 504122 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01462 1119916 -99.02242 1043145 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -108.98341 718757 -109.99123 3077997 -110.49287 384053 -110.98972 1869323 -111.98826 300586 -122.01444 531434 -123.02226 799142 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -124.03014 276124 -126.97161 1067457 -127.47557 371123 -127.97012 1056140 -128.47406 342455 -128.96864 347338 -135.02228 288019 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -144.95984 505584 -145.95836 567832 -146.95686 415182 -147.02208 653545 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02983 345861 -149.03774 1235591 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -150.04553 3486860 -151.04884 390748 -169.9675 466282 -171.96455 294304 -184.00636 2128566 -185.01421 1194212 "Theoretical m/z 185.015803, Mass diff 0.001 (0 ppm), Formula C12H6Cl" -186.00339 819294 -187.01115 359814 -193.96738 260768 -203.02473 269819 -207.0312 260920 -213.02023 328273 -219.98288 11055293 -220.98624 1584601 -221.97989 7185202 -222.98323 912111 -223.97691 1194712 -253.94373 568979 -254.9521 348957 -255.94086 582666 -256.94925 351922 -289.92032 19992814 -290.92371 2571285 -291.9173 25831694 -292.92059 3338852 -293.91428 12615353 -294.91745 1666443 -295.91119 2720361 -296.91449 362984 - -NAME: 2,2',3,4',5,5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2394.2 -PRECURSORMZ: 391.80286 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: UDMZPLROONOSEF-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 128 -72.08852 201930 -73.02805 284941 -79.92522 438784 -83.97569 286591 -85.02804 322933 -85.10076 554299 -86.01465 238814 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98734 320235 -90.49128 431437 -90.99515 301618 -91.48975 134384 -94.96787 248983 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.97566 139345 -97.00676 191623 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" -98.01463 413426 -99.04359 227869 -100.05137 255527 -106.94436 240643 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.47171 227653 -107.97553 735283 -108.47022 453778 -108.94153 405658 -109.00674 398084 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" -110.01454 398296 -112.0468 281458 -113.0227 842636 -117.93652 136773 -119.97539 334281 -120.96419 262408 -122.01441 430775 -125.45991 299064 -125.96382 1815793 -126.45847 343328 -126.96233 1794529 -127.46404 139906 -127.96084 532651 -130.94418 205038 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 708965 -132.94127 342007 -133.01283 211407 -133.97247 221444 -142.9442 838819 -143.44818 194114 -143.94269 1105827 -143.97528 306172 -144.44701 199003 -144.94116 714365 -144.98323 174661 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 272123 -148.0677 169500 -155.97513 226418 -157.12132 269727 -160.93242 2341094 -161.43411 328237 -161.93092 3752989 -162.43269 356110 -162.92943 2379199 -163.43108 162382 -163.92793 835256 -166.94411 154478 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -178.4169 208524 -178.91133 306372 -179.41559 281967 -179.9098 265698 -179.97514 247666 -180.41417 264679 -180.98315 375808 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.41223 152005 -181.99069 190295 -183.98775 272950 -191.95164 200456 -195.90106 459831 -196.89958 890917 -197.40108 145045 -197.8981 916404 -198.8965 361394 -199.89504 144184 -207.03114 369551 -214.92053 153457 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95163 695389 -216.95967 743588 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.9487 542218 -218.95664 418495 -219.94554 128950 -239.88622 145745 -250.92084 130193 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92813 4029834 -252.93138 746400 -253.92514 3919401 -254.92844 513169 -255.92226 1258472 -256.92569 153931 -261.88882 150043 -263.88599 175484 -273.84711 130049 -285.8891 606047 -286.89694 878212 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88602 755911 -288.8941 632162 -290.89102 486742 -321.86533 7858769 -322.86871 988244 -323.8623 12660539 -324.86554 1657437 -325.85934 7296839 -326.86261 995616 -327.85635 2465626 -328.85919 319403 -329.85333 388814 -356.83404 2286722 -357.83737 447865 -358.83102 5390310 -359.83414 657417 -360.82806 4199480 -361.83139 569049 -362.82504 1804370 -364.82205 417081 -391.80286 5619000 -392.80615 752533 -393.79974 12035656 -394.80307 1579663 -395.79675 11249869 -396.80011 1465218 -397.79373 6257266 -398.79715 768263 -399.7908 1981634 -400.79437 286563 -401.78775 270552 - -NAME: 2,2',3,4,4',5',6-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2386 -PRECURSORMZ: 391.80396 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: KQBFUDNJKCZEDQ-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=C(C=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 130 -73.0071 322859 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -79.92542 269887 -81.92338 222556 -83.97598 291019 -85.00708 309259 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01491 210657 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98759 309280 -90.49154 467081 -90.98609 310809 -91.49001 166132 -95.97588 238066 -97.007 206689 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01488 409554 -106.94881 215407 -107.47194 229112 -107.97583 693109 -108.47972 444869 -108.94675 407505 -109.00702 687480 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -109.47822 152576 -110.0148 418597 -117.93694 132204 -119.97583 207410 -119.99907 358333 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" -121.00685 210373 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" -121.06448 190714 -122.01478 383444 -125.46022 311765 -125.96413 1644150 -126.45875 511513 -126.96263 1563124 -127.46429 300072 -127.96116 494481 -130.94469 187478 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" -131.97577 681470 -132.98355 377368 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.97276 243641 -141.93675 129882 -142.9446 857434 "Theoretical m/z 142.944986, Mass diff 0 (2.7 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" -143.44617 151943 -143.9431 1166942 -143.97571 250298 -144.44754 197081 -144.94161 670219 -144.98344 206781 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.9402 127152 -146.01463 732448 -147.02251 282721 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" -155.97563 229639 -156.98332 152240 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -160.93283 2120012 -161.43451 302834 -161.93132 3607542 -162.433 504291 -162.92986 2364636 -163.43146 293961 -163.92834 698342 -166.94434 157021 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -167.95226 159201 -178.41724 276576 -178.91167 204437 -179.41571 525479 -179.91028 272021 -179.97551 511349 -180.41423 442897 -180.90883 140345 -180.98338 336475 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.4128 182238 -181.99114 883569 -182.99475 206876 -183.9882 245579 -191.95219 229482 -195.90166 330376 -196.90008 865800 -197.89862 786174 -198.89722 395973 -204.91814 144351 -207.03175 128561 -215.95221 617511 -216.9602 670313 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" -217.94925 517172 -218.95732 388346 -237.88977 156343 -239.8869 234757 -250.92111 223913 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92879 3606480 -252.93208 664077 -253.92581 3583471 -254.92909 529093 -255.92285 1150412 -256.92602 127619 -257.91977 140850 -261.88986 171743 -263.88681 207125 -273.84808 142436 -285.88965 527571 -286.8978 777748 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88681 744102 -288.89487 1070358 -289.88385 449680 -290.89194 523126 -321.86618 7563085 -322.86945 1031354 -323.86316 11917516 -324.86649 1582183 -325.86017 7669694 -326.86356 978237 -327.85718 2445558 -328.86056 317015 -329.85431 396702 -356.83499 1937815 "Theoretical m/z 356.836048, Mass diff 0.001 (2.96 ppm), SMILES C=1C=C(C=C(C=1C=2C(=CC(=C(C=2Cl)Cl)Cl)Cl)Cl)Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" -357.83844 332845 -358.83197 3880408 -359.83496 541034 -360.82898 2982702 -361.83206 372277 -362.82605 1303304 -363.82907 165468 -364.82309 263167 -391.80396 5824881 "Theoretical m/z 391.804902, Mass diff 0.001 (2.4 ppm), SMILES C2=C(C=1C(=CC(=C(C=1Cl)Cl)Cl)Cl)C(=CC(=C2Cl)Cl)Cl, Annotation [C12H3Cl7]+, Rule of HR False" -392.80719 723496 -393.80078 12521001 -394.80411 1621834 -395.79773 12232942 -396.80115 1525921 -397.79477 6339693 -398.79822 844384 -399.79184 2041010 -400.79514 256252 -401.78888 370388 - -NAME: 2,2',3,3',4,4',5-Heptachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2566.5 -PRECURSORMZ: 391.80292 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H3Cl7 -INCHIKEY: RMPWIIKNWPVWNG-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 135 -73.00691 285267 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -79.92522 497008 -81.92317 516408 -83.97575 288023 -85.00684 285638 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10076 134374 -86.01466 194660 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -89.98741 284526 -90.49126 377427 -90.9952 250310 -91.48982 125661 -94.9679 142108 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93875 225991 -95.97567 213671 -97.00681 221938 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01462 471174 -106.94443 182861 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.47167 226465 -107.97554 686943 -108.47949 358627 -108.94646 356383 -109.00666 586188 "Theoretical m/z 109.007825, Mass diff 0.001 (0 ppm), Formula C9H" -109.47804 147677 -110.01463 341701 -117.93654 157827 -119.97557 238164 -119.99886 384766 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -120.96418 270175 -121.06416 217775 -122.01444 268954 -125.4599 317580 -125.96382 1576365 -126.45844 492161 -126.96232 1517364 -127.46398 216351 -127.96082 457288 -130.94432 200222 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 588981 -132.98322 364435 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97252 197949 -141.93651 153522 -142.94424 833115 -143.44859 137054 -143.94273 1171918 -143.99861 257093 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" -144.44708 188747 -144.94128 705742 -144.98306 185243 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.0143 596260 -147.02203 225600 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -155.97522 253374 -160.93245 2127845 -161.43413 288869 -161.93094 3497294 -162.43262 466618 -162.92946 2147841 -163.43115 252270 -163.92796 699227 -166.94392 145780 "Theoretical m/z 166.94553, Mass diff 0.001 (0 ppm), Formula C8HCl2" -167.95177 145200 -168.94113 128564 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" -177.91284 179671 -178.41687 274452 -178.91139 329712 -179.41536 547349 -179.90987 334507 -179.9751 195487 -180.41382 470378 -180.91539 196699 -180.9829 323758 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.41242 191591 -181.99069 829816 -182.994 197392 -183.98782 231997 -191.95175 154556 -195.90112 256019 -196.89958 540221 -197.89806 580010 -198.89671 270318 -202.92042 128796 "Theoretical m/z 202.922208, Mass diff 0.001 (0 ppm), Formula C8H2Cl3" -204.91768 172384 -207.0312 346214 -215.95164 574232 -216.95966 592125 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.94862 432398 -218.95662 367994 -227.90952 123415 -237.88928 166834 -239.88612 210911 -250.92027 234171 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.92819 3513595 -252.9174 221565 -252.9314 672425 -253.92517 3514910 -254.92836 480036 -255.92226 1106102 -256.92557 137168 -257.91962 137723 -263.88614 130720 -285.88907 579949 -286.89712 760995 "Theoretical m/z 286.898886, Mass diff 0.001 (0 ppm), Formula C12H3Cl4" -287.88605 807234 -288.8941 1029028 -289.88324 477468 -290.89124 507395 -292.8887 133057 -321.86536 7165677 -322.86859 965330 -323.86233 11521823 -324.86566 1547131 -325.85938 7550562 -326.86258 955355 -327.85648 2431073 -328.85962 307140 -329.85358 419027 -356.83408 2666135 -357.83777 425679 -358.83108 5071238 -359.8342 719705 -360.82809 3990439 -361.83142 543467 -362.82513 1685743 -363.82831 189526 -364.82193 409632 -391.80292 4714843 -392.80634 602778 -393.7998 10722646 -394.8031 1361180 -395.79675 10228078 -396.80014 1286333 -397.79379 5417086 -398.79718 701478 -399.79077 1692480 -400.7944 230267 -401.78772 325897 - -NAME: 2,2',3,4,5'-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2162.5 -PRECURSORMZ: 323.88104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: OPKYDBFRKPQCBS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 87 -73.00693 288512 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.51082 211726 -74.01473 533337 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 495254 -81.92317 528167 -83.97574 334995 -85.00687 404530 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01468 409701 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.9952 201768 -91.49911 286862 -92.003 1452287 -92.50466 243689 -93.00156 436619 -95.93874 169041 -96.98353 394610 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 967709 -99.02245 577212 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97557 357095 -108.98344 1991867 "Theoretical m/z 108.983957, Mass diff 0.001 (4.74 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.48507 269460 -109.98193 1378067 -110.01456 272165 -110.98045 389494 -119.99891 200158 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -120.96412 187519 -121.06417 168772 -122.01445 656789 -123.02225 538568 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -126.97162 3407082 -127.47333 430775 -127.97013 3162041 -128.47182 383504 -128.96864 949516 -131.97545 250042 -132.9832 330180 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.99106 199168 -134.98027 203949 -143.95203 566561 -144.45606 266760 -144.95056 771588 -145.45454 367567 -145.94902 360253 -146.0143 374219 -147.0221 587840 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 516182 -149.03777 770669 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -157.99084 230487 -161.94029 344433 -162.93877 573238 -163.93726 345675 -169.96738 190541 -181.99077 246401 -182.99858 680355 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00635 3980850 -185.00969 708350 -186.0034 1203015 -207.03125 267516 -217.9673 1230072 -218.97533 932142 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" -219.96436 912973 -220.97232 560125 -221.96166 181287 -246.98131 212844 -253.94379 12028852 -254.94708 1628610 -255.9408 11769573 -256.94415 1542635 -257.93787 3838435 -258.94125 442087 -259.93503 420503 -287.90469 198347 -288.91254 4963937 -289.91559 883121 -290.90948 6468896 -291.91269 899010 -292.90656 3141644 -293.90997 376356 -294.90353 673379 -323.88104 10230728 -324.88437 1268942 -325.87805 16493268 -326.88138 2086246 -327.87503 10541702 -328.87842 1348128 -329.87207 3328237 -330.87537 422695 -331.86911 561052 - -NAME: 2,3,3',4',6-Pentachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2184 -PRECURSORMZ: 323.88104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H5Cl5 -INCHIKEY: ARXHIJMGSIYYRZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -74.01472 297944 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -81.92318 591579 -83.97573 330814 -85.00685 329783 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.10077 297637 -86.01466 384302 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -91.4991 360130 -92.00301 940442 -93.00157 485347 -96.98351 372424 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01463 928159 -99.02244 567877 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -107.97559 341825 -108.98342 1895866 "Theoretical m/z 108.983957, Mass diff 0.001 (4.92 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.4851 319114 -109.98194 1295246 -110.01456 271803 -110.98042 297727 -122.01444 594083 -122.94332 521402 -123.02226 551919 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -126.97163 2962211 -127.47337 441108 -127.97013 2826203 -128.47174 367341 -128.96863 650669 -132.98328 402256 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -143.95206 423092 -144.45615 288851 -144.95053 901228 -146.01433 614231 -147.02212 649383 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 523070 -149.0377 814818 "Theoretical m/z 149.039125, Mass diff 0.001 (0 ppm), Formula C12H5" -161.94034 338904 -162.9388 503495 -163.93732 385350 -181.99072 361856 -182.9986 689003 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -184.00636 3762311 -185.00977 703076 -186.00337 1203042 -203.92836 268284 -217.96728 1412510 -218.97531 891473 "Theoretical m/z 218.976831, Mass diff 0.001 (0 ppm), Formula C12H5Cl2" -219.96431 931222 -220.97235 476116 -253.94379 10444564 -254.9471 1250696 -255.94078 10392588 -256.94412 1338255 -257.93784 3296509 -258.94122 443299 -259.93497 326939 -287.9046 334309 -288.9126 599918 "Theoretical m/z 288.91399, Mass diff 0.001 (4.81 ppm), SMILES C1=CC(=C(C=C1C=2C=C(C=CC=2Cl)Cl)Cl)Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" -289.90182 489206 -290.9097 597380 -292.90659 408251 -323.88104 15926354 -324.8844 2031161 -325.87805 25273288 -326.88138 3258012 -327.875 14903004 -328.87833 2057742 -329.87198 4895958 -330.87543 513702 -331.86902 709279 - -NAME: 2,2',3,3',4,4',5,5',6-Nonachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2778.4 -PRECURSORMZ: 459.7247 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12HCl9 -INCHIKEY: JFIMDKGRGPNPRQ-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 181 -79.92521 395408 -81.92316 403842 -83.99908 150977 "Theoretical m/z 84, Mass diff 0 (0 ppm), Formula C7" -89.98736 596196 -90.98586 166927 -94.96783 237907 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93873 203209 -95.96635 185941 -96.99328 142058 -106.96774 443699 "Theoretical m/z 106.968853, Mass diff 0.001 (0 ppm), Formula C6Cl" -107.47163 451083 -107.97551 562328 -108.47012 231484 -108.94653 78339 -109.00679 235290 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -117.93656 279233 -118.96775 133263 "Theoretical m/z 118.968853, Mass diff 0.001 (0 ppm), Formula C7Cl" -119.9336 435798 -119.99883 252390 "Theoretical m/z 120, Mass diff 0.001 (0 ppm), Formula C10" -124.45209 174261 -124.94132 365189 -125.45062 184586 -125.95449 322200 -126.44919 83605 -126.95303 113538 -129.93651 134921 -130.93501 146374 -130.94429 84083 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97539 487774 -133.01286 166288 -133.97243 87407 -140.90508 119560 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.93642 477872 -142.44032 487362 -142.93497 353197 -142.96768 491101 "Theoretical m/z 142.968853, Mass diff 0.001 (0 ppm), Formula C9Cl" -143.43881 655979 -143.93338 479203 -143.99867 764596 "Theoretical m/z 144, Mass diff 0.001 (0 ppm), Formula C12" -144.43735 294684 -144.94147 96062 -145.00653 232472 "Theoretical m/z 145.007825, Mass diff 0.001 (0 ppm), Formula C12H" -153.9362 92486 -155.97525 210688 -159.42072 113236 -159.92461 1191481 -160.41928 313193 -160.92313 2059009 -161.42488 365850 -161.92166 1297776 -162.4234 182401 -162.92013 436405 -163.91864 76515 -165.93625 279391 -166.90208 149261 -167.93326 243128 -168.92986 83751 -176.90504 216033 -177.4092 119729 -177.90356 413679 -178.40742 262010 -178.90202 378217 -179.40619 209122 -179.90057 231359 -179.97505 825936 -180.40469 88201 -180.97873 99610 -181.97214 189775 -189.93607 161418 -190.99998 92151 -191.93309 116167 -194.89326 1358496 -195.39479 164963 -195.89175 3035174 -196.39339 405196 -196.89026 2992800 -197.39191 384421 -197.88876 1511830 -198.39038 208587 -198.88725 507792 -201.91264 138934 -203.90984 101011 -207.03124 427451 -212.37762 182273 -213.37613 411082 -213.87074 125398 -213.93594 251077 -214.37466 514996 -214.94398 208662 "Theoretical m/z 214.94553, Mass diff 0.001 (0 ppm), Formula C12HCl2" -215.37314 311743 -215.93321 144659 -216.3718 128948 -216.94086 129092 -225.91258 122939 -227.9097 125494 -229.86206 264684 -230.8605 672488 -231.3622 83814 -231.85899 852390 -232.36073 100055 -232.85762 677723 -233.35907 93624 -233.85597 312405 -234.85461 93871 -236.88147 84980 "Theoretical m/z 236.883236, Mass diff 0.001 (0 ppm), Formula C8HCl4" -238.87842 111792 -248.88124 124967 "Theoretical m/z 248.883236, Mass diff 0.001 (0 ppm), Formula C9HCl4" -249.91249 1256334 -250.91571 324066 -251.90955 1262636 -252.91272 214829 -253.90642 382114 -261.87048 96515 -271.85025 81517 -272.88098 134276 "Theoretical m/z 272.883236, Mass diff 0.002 (0 ppm), Formula C11HCl4" -273.84698 127246 -274.87854 138663 -275.84421 107174 -281.04974 84050 -283.87344 233812 -284.88138 454883 "Theoretical m/z 284.883236, Mass diff 0.001 (0 ppm), Formula C12HCl4" -285.87042 329007 -286.87833 570607 -287.86795 202522 -288.87555 277174 -295.85022 79053 -297.8468 115259 -299.84402 77389 -319.84967 2687634 -320.85297 405310 -321.84674 4375286 -322.84992 620271 -323.84375 2861986 -324.84692 377361 -325.84079 936181 -326.84433 124407 -327.83814 165835 -353.81024 98094 -354.81815 506539 "Theoretical m/z 354.820941, Mass diff 0.002 (0 ppm), Formula C12HCl6" -355.80759 258985 -356.8154 972586 -357.81879 295314 -358.8125 786216 -359.8175 191268 -360.80966 338512 -362.80679 84819 -389.7872 2995297 -390.7905 389706 -391.78421 6729092 -392.78748 895309 -393.7811 6382146 -394.78433 803429 -395.77811 3370432 -396.78156 446649 -397.77512 1075972 -398.77896 133972 -399.77212 205366 -424.75592 1107369 -425.75916 170654 -426.75262 2851357 -427.75668 418277 -428.74972 3175617 -429.75369 462939 -430.74664 2026972 -431.75064 277446 -432.74359 833024 -433.74704 111993 -434.73996 205660 -459.7247 2095029 "Theoretical m/z 459.72696, Mass diff 0.002 (4.92 ppm), SMILES C2=C(C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)C(=C(C(=C2Cl)Cl)Cl)Cl, Annotation [C12HCl9]+, Rule of HR False" -460.72781 268097 -461.72162 5972664 -462.72501 762190 -463.71823 7586878 -464.72159 965879 -465.71521 5567532 -466.71857 694389 -467.71216 2671020 -468.71552 345326 -469.70929 841394 -470.71298 101467 -471.70606 147213 - -NAME: 2,2',3,5,5',6-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2211.2 -PRECURSORMZ: 357.84189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: UHCLFIWDCYOTOL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 112 -73.00692 366858 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5108 203769 -74.01473 234622 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 534792 -81.92317 576629 -83.97575 269067 -85.00686 377975 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01465 270486 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49132 334358 -90.99519 297204 -91.49898 275205 -95.93881 223453 -97.00674 259553 "Theoretical m/z 97.007825, Mass diff 0.001 (0 ppm), Formula C8H" -98.01462 726301 -99.02241 149691 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -107.97556 529962 -108.47948 276682 -108.98341 2120905 -109.48506 367643 -109.98193 1358503 -110.98039 274896 -119.97553 322065 -120.96414 233298 -121.06416 226840 -122.01446 650549 -122.94332 194606 -123.0222 192029 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.96381 1099548 -126.46543 276276 -126.96233 1080604 -127.46389 234522 -127.96082 294848 -130.9444 142052 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97543 524536 -132.98334 407382 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97246 207550 -134.98021 167714 -142.94417 171968 "Theoretical m/z 142.94553, Mass diff 0.001 (0 ppm), Formula C6HCl2" -143.95206 3021386 -144.45366 375907 -144.95053 3823782 -144.98335 172699 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.45221 459665 -145.94904 2259452 -146.01425 553899 -146.45067 221012 -146.9475 356243 -147.02211 857807 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02989 470858 -155.9752 211385 -156.98306 143788 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -157.99077 172701 -160.9324 282304 -161.43672 145659 -161.93092 461620 -162.4352 253028 -162.92949 305781 -163.43347 167863 -168.9829 160825 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -178.92065 554014 -179.91916 954264 -180.91769 955735 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" -180.98297 205165 "Theoretical m/z 180.984503, Mass diff 0.001 (0 ppm), Formula C12H2Cl" -181.91608 313707 -181.99071 620936 -182.91457 146813 -182.9985 912816 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -183.98779 297581 -184.99564 213146 -191.95186 173266 -193.94873 149610 -207.03122 311348 -215.95171 155449 -216.95944 417154 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96727 4129540 -218.97058 734581 -219.96431 2595534 -220.96764 356817 -221.96133 476354 -251.92815 747483 -252.93613 890020 "Theoretical m/z 252.937858, Mass diff 0.001 (0 ppm), Formula C12H4Cl3" -253.92519 782382 -254.93326 824423 -255.92224 316961 -256.93048 279634 -287.90463 9516322 -288.90793 1272921 -289.90164 12342542 -290.90494 1550773 -291.89871 5913194 -292.90207 742783 -293.89581 1331757 -294.89877 170673 -322.87314 4936366 -323.87656 727585 -324.87021 7911468 -325.87341 1050921 -326.86722 4986988 -327.87039 626498 -328.86423 1605295 -329.86758 212505 -330.86139 280175 -357.84189 7209536 -358.84522 948403 -359.83887 13922027 -360.84226 1740135 -361.83588 10802318 -362.83929 1433729 -363.83289 4586166 -364.83618 583036 -365.82962 1102826 -366.83286 143331 - -NAME: 2,2',3,4',5,5',6-Heptachloro-4-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2592.5 -PRECURSORMZ: 421.81342 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H5Cl7O -INCHIKEY: KMYYWRRSXKVAQO-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C(=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 187 -79.92521 466680 -81.06949 126794 -81.92316 464785 -83.98739 443558 -84.98585 141454 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00687 261649 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.96282 166553 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -88.96793 124203 -89.98735 219320 -94.96783 167329 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" -95.93877 124939 -95.97568 113926 -96.98354 174451 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.0146 117270 -101.47178 196291 -102.47023 109670 -107.97557 263996 -108.94155 253563 -109.00678 427249 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.01459 153807 -116.90531 128592 "Theoretical m/z 116.906558, Mass diff 0.001 (0 ppm), Formula CCl3" -118.90231 266580 -118.94846 132139 -119.45989 276925 -119.97553 380947 -120.45847 273020 -120.96413 126856 -121.06416 138238 -122.01447 120226 -125.4599 124194 -125.96381 142151 -126.45842 130955 -126.96229 140296 -129.93645 134215 -130.94431 192734 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97545 519321 -132.94133 134010 -133.00659 344321 "Theoretical m/z 133.007825, Mass diff 0.001 (0 ppm), Formula C11H" -133.97238 99972 -134.01445 299884 -136.94426 324794 -137.43898 141555 -137.94281 422895 -138.94127 181386 -140.90524 315576 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -141.9364 99857 -142.9442 717420 -143.94275 661787 -143.97536 222219 -144.94118 405295 -144.98312 146302 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 266795 -154.42856 503919 -154.94395 191759 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -155.42703 701969 -155.92868 101906 -155.97514 221272 -156.42561 487210 -156.94109 165437 -157.42419 141427 -166.90218 146978 "Theoretical m/z 166.898886, Mass diff -0.004 (0 ppm), Formula C2H3Cl4" -167.97522 171314 -168.98294 432851 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.972 102153 -170.9799 118926 -177.91269 138705 -178.91147 288719 -178.96346 117308 -179.90984 158881 -179.97502 152113 -181.99083 101348 -202.9438 188321 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.95177 171723 -204.94106 190207 "Theoretical m/z 204.937858, Mass diff -0.004 (0 ppm), Formula C8H4Cl3" -205.94876 130244 -207.03122 303864 -211.90471 216208 -212.90338 172974 "Theoretical m/z 212.906558, Mass diff 0.003 (0 ppm), Formula C9Cl3" -213.90157 102315 -214.92055 302320 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95154 263235 -216.91763 319001 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" -217.94868 229996 -218.91466 103063 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" -238.92033 2331886 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92345 334316 -240.91734 2215101 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" -241.92035 272711 -242.91443 674768 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -249.88925 106587 -250.92036 180490 "Theoretical m/z 250.922208, Mass diff 0.001 (0 ppm), Formula C12H2Cl3" -251.85886 119130 -251.92824 568780 -252.9174 165025 "Theoretical m/z 252.914536, Mass diff -0.003 (0 ppm), Formula C9H5Cl4" -253.92517 564352 -255.92246 212447 -260.8396 101721 "Theoretical m/z 260.836591, Mass diff -0.004 (0 ppm), Formula C4H3Cl6" -263.88599 102676 -272.88135 244329 "Theoretical m/z 272.883236, Mass diff 0.001 (0 ppm), Formula C11HCl4" -273.88922 807022 -274.87857 407383 "Theoretical m/z 274.875564, Mass diff -0.004 (0 ppm), Formula C8H4Cl5" -275.88614 1076744 -276.87588 154605 "Theoretical m/z 276.87815, Mass diff 0.002 (0 ppm), Formula C10HCl4O" -277.88324 471921 -284.85788 255674 "Theoretical m/z 284.859913, Mass diff 0.001 (0 ppm), Formula C9H2Cl5" -285.88907 490486 -286.85492 481886 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.88599 827129 -288.85214 419751 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -289.88309 476430 -290.849 186161 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -291.88028 152232 -301.884 194652 -303.88101 264342 -305.87769 119943 -308.85764 3794673 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86099 529643 -310.85471 6249868 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.858 822081 -312.85172 3994645 "Theoretical m/z 312.854828, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O" -313.85495 463850 -314.84872 1296956 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -315.85181 145959 -316.84576 218757 -318.81848 135574 "Theoretical m/z 318.820941, Mass diff 0.002 (0 ppm), Formula C9HCl6" -320.8154 405772 "Theoretical m/z 320.813269, Mass diff -0.003 (0 ppm), Formula C6H4Cl7" -321.86517 326852 -322.81259 353096 "Theoretical m/z 322.815856, Mass diff 0.003 (0 ppm), Formula C8HCl6O" -322.85446 133754 "Theoretical m/z 322.852241, Mass diff -0.003 (0 ppm), Formula C9H5Cl6" -323.86243 531808 -324.80963 217785 "Theoretical m/z 324.808184, Mass diff -0.002 (0 ppm), Formula C5H4Cl7O" -324.85165 124531 "Theoretical m/z 324.854828, Mass diff 0.003 (0 ppm), Formula C11H2Cl5O" -325.85928 329324 -327.85693 139673 -336.85239 523763 "Theoretical m/z 336.854828, Mass diff 0.002 (0 ppm), Formula C12H2Cl5O" -338.84936 856251 "Theoretical m/z 338.847156, Mass diff -0.003 (0 ppm), Formula C9H5Cl6O" -339.85159 109741 -340.8464 513497 -342.81848 578622 "Theoretical m/z 342.820941, Mass diff 0.002 (0 ppm), Formula C11HCl6" -344.81543 756640 "Theoretical m/z 344.813269, Mass diff -0.003 (0 ppm), Formula C8H4Cl7" -345.82156 139169 -346.81241 677801 "Theoretical m/z 346.815856, Mass diff 0.003 (0 ppm), Formula C10HCl6O" -347.82037 121522 -348.80963 286568 "Theoretical m/z 348.808184, Mass diff -0.002 (0 ppm), Formula C7H4Cl7O" -351.87555 193345 -353.87262 328750 -355.82599 425152 -357.82318 418476 -359.82004 299703 -361.81699 129467 -371.82101 143538 -373.81799 375845 -375.83383 440760 -377.83069 235386 -378.79501 3079515 "Theoretical m/z 378.797619, Mass diff 0.002 (0 ppm), Formula C11H2Cl7" -379.79822 406023 -380.79205 6835458 -381.79535 801368 -382.789 6705656 "Theoretical m/z 382.792533, Mass diff 0.003 (0 ppm), Formula C10H2Cl7O" -383.79233 785784 -384.7861 3510612 -385.78943 407994 -386.78311 1116363 -387.7865 152032 -388.78021 213314 -388.84097 198012 -390.83865 156569 -406.78989 1208566 -407.79291 141602 -408.7869 2694138 -409.7905 348952 -410.78394 2583766 -411.78744 314966 -412.78107 1325370 -413.78442 168994 -414.77802 404228 -421.81342 4294546 "Theoretical m/z 421.815461, Mass diff 0.002 (4.84 ppm), SMILES O(C2=C(C(=C(C1=CC(=C(C=C1Cl)Cl)Cl)C(=C2Cl)Cl)Cl)Cl)C, Annotation [C13H5Cl7O]+, Rule of HR False" -422.81677 590574 -423.81036 9957727 -424.81369 1233446 -425.80731 9539148 -426.81036 1255016 -427.80392 4945008 -428.80753 601277 -429.80087 1526212 -430.80423 214489 -431.79828 267497 - -NAME: 2,2',3',4,4',5-Hexachloro-3-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2492.5 -PRECURSORMZ: 387.85245 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H6Cl6O -INCHIKEY: TXGGVMUGQFGMGI-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C(=CC(=C1Cl)Cl)C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 192 -71.98742 207622 -73.00694 245383 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -74.01474 132408 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92522 407626 -80.91537 113676 -81.92316 414761 -82.94455 171355 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.98745 411995 -84.4913 272949 -84.9416 179158 -85.00687 527479 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -85.4898 119582 -86.01466 398137 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -86.96284 124531 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -87.02247 136166 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.96786 119705 -90.49126 126706 -95.97559 276296 -96.98353 363726 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01465 469198 -98.98055 200702 -101.97559 148773 -102.47958 203389 -102.98348 303064 -103.48734 309556 -104.02512 171683 "Theoretical m/z 104.026215, Mass diff 0.001 (0 ppm), Formula C7H4O" -104.06152 113586 -104.4859 126003 -106.94447 469467 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.97558 349369 -108.94152 789123 -109.00678 479006 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" -110.01459 504490 -111.02237 157239 "Theoretical m/z 111.023475, Mass diff 0.001 (0 ppm), Formula C9H3" -116.98089 121272 -117.97929 124483 -119.45998 132624 -119.96385 717444 -120.4678 588621 -120.98331 709042 "Theoretical m/z 120.984503, Mass diff 0.001 (0 ppm), Formula C7H2Cl" -121.06419 405489 -121.46629 527546 -121.96088 241931 -122.0144 457803 -122.46478 141843 -122.94335 160832 -122.96205 172253 -122.98034 143296 -125.96374 297111 -126.96231 307033 -128.00163 121592 -130.94434 333713 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97546 350428 -132.94128 576031 -132.98335 330075 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.96124 184311 -134.01442 497586 -134.96907 436644 -135.02217 757577 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -135.96754 261658 -136.96608 131035 -137.0379 175924 "Theoretical m/z 137.039125, Mass diff 0.001 (0 ppm), Formula C11H5" -137.44818 617690 -137.94984 121094 -138.4467 756716 -139.44522 363634 -140.90514 174778 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.9442 282616 -143.97537 340406 -144.98311 491938 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01428 334319 -146.98018 208870 -154.94409 162607 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -156.94109 180348 -161.93094 162509 -168.98297 410298 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.99086 241283 -170.97995 161545 "Theoretical m/z 170.976831, Mass diff -0.004 (0 ppm), Formula C8H5Cl2" -170.99861 884778 "Theoretical m/z 171.000153, Mass diff 0.001 (0 ppm), Formula C11H4Cl" -171.95076 226019 -172.00641 204589 -172.9956 236875 -180.95961 282475 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.99075 270718 -182.95665 221769 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" -183.98775 120439 -194.9243 125602 -195.92281 112990 -202.94406 164930 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.92859 177495 -204.95949 2197636 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96745 670782 -206.95656 1908766 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" -207.0312 210987 -207.96481 410390 -208.97218 558113 -209.01042 521069 -214.92053 374845 "Theoretical m/z 214.922208, Mass diff 0.001 (0 ppm), Formula C9H2Cl3" -215.95164 190979 -216.9175 522679 "Theoretical m/z 216.914536, Mass diff -0.004 (0 ppm), Formula C6H5Cl4" -217.96735 604025 -218.91452 257560 "Theoretical m/z 218.917123, Mass diff 0.002 (0 ppm), Formula C8H2Cl3O" -219.96451 381385 -238.92035 480287 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92827 868743 -240.93619 1560404 "Theoretical m/z 240.937858, Mass diff 0.001 (0 ppm), Formula C11H4Cl3" -241.9254 932126 -242.93323 1225045 "Theoretical m/z 242.930186, Mass diff -0.004 (0 ppm), Formula C8H7Cl4" -243.92235 370435 -244.93034 352471 -250.89694 280960 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.8862 115947 -251.92815 634359 -252.89397 450219 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" -253.92523 696545 -254.89102 238304 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -255.92253 292267 -263.88614 125126 -267.92306 214288 -268.93112 159806 -269.93875 2802249 -270.9419 516880 -271.93579 2531134 -272.93906 383262 -273.93292 894381 -274.89697 4358276 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90008 696328 -276.89392 5671406 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" -277.89719 720278 -278.89093 2946984 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89426 332677 -280.88797 739435 -284.85785 678811 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" -286.85492 1184810 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.90478 640103 -288.85196 848418 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -288.8941 135665 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" -289.90167 772281 -290.84897 328944 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -291.8988 312870 -302.89163 674714 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" -303.89996 479219 -304.88864 1267448 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" -305.89676 644932 -306.90472 909112 -307.8938 354328 -308.85757 946075 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86645 238048 -310.8548 1013742 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.86322 270824 -312.85181 687625 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.86008 178126 -314.84885 218877 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -317.91495 202481 -319.91186 230114 -321.86533 361231 -323.86249 400093 -325.8595 277704 -337.86005 154868 -339.87579 3224567 -340.87924 446891 -341.87283 4805152 -342.87631 664214 -343.86981 3054677 -344.83408 3904686 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" -345.86685 1376137 -346.83106 6921278 -347.8345 889263 -348.82809 5325698 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" -349.83145 618122 -350.8251 2257997 -351.82819 276279 -352.82224 525664 -372.82886 3642886 -373.83234 431901 -374.82593 6866244 -375.82928 882477 -376.82294 5340202 -377.82629 680417 -378.81988 2300421 -379.82306 291554 -380.81702 531101 -387.85245 5627412 -388.85584 783457 -389.84943 10861496 -390.85275 1470425 -391.84644 8457637 -392.84985 1164699 -393.84323 3586330 -394.84653 524131 -395.8403 860545 -396.84418 111222 - -NAME: 2,2',3,4',5,5'-Hexachloro-4-methoxybiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2554.1 -PRECURSORMZ: 387.85245 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H6Cl6O -INCHIKEY: AMJYFQPBRAAINT-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C(=C1Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 164 -79.92521 408303 -81.92316 463191 -82.94454 124703 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" -83.98741 339172 -84.4913 178071 -84.9859 162438 "Theoretical m/z 84.984503, Mass diff -0.002 (0 ppm), Formula C4H2Cl" -85.00684 324795 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01468 237533 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -95.97566 206966 -96.98351 268024 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.01462 399793 -101.47172 124350 -101.97564 115634 -102.47029 139720 -106.94444 453194 "Theoretical m/z 106.94553, Mass diff 0.001 (0 ppm), Formula C3HCl2" -107.97555 274032 -108.9415 686236 -108.98338 379020 "Theoretical m/z 108.984503, Mass diff 0.001 (0 ppm), Formula C6H2Cl" -110.01453 298217 -110.93845 121113 -119.45996 139683 -119.96385 467343 -120.45847 142584 -120.96214 433550 "Theoretical m/z 120.96118, Mass diff -0.002 (0 ppm), Formula C4H3Cl2" -121.06415 268817 -121.96088 113630 -122.01438 262172 -122.94334 124118 -125.96384 283028 -126.96236 375083 -128.00163 149835 -130.94437 242762 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97546 341857 -132.94132 445579 -132.98328 294801 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97255 130407 -134.01444 320922 -135.0222 280012 "Theoretical m/z 135.023475, Mass diff 0.001 (0 ppm), Formula C11H3" -137.44815 703262 -137.94972 181619 -138.44669 1007983 -138.94832 140192 -139.44518 487997 -140.90523 129422 "Theoretical m/z 140.906558, Mass diff 0.001 (0 ppm), Formula C3Cl3" -142.90219 205479 -143.95198 324528 -144.95055 298125 -144.98317 114730 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -146.01422 267678 -147.02211 110252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -149.02249 762090 -154.94411 122472 "Theoretical m/z 154.94553, Mass diff 0.001 (0 ppm), Formula C7HCl2" -155.9753 156100 -156.94121 134588 -161.93097 143660 -167.97524 114277 -168.94099 115780 "Theoretical m/z 168.937858, Mass diff -0.004 (0 ppm), Formula C5H4Cl3" -168.98308 323142 "Theoretical m/z 168.984503, Mass diff 0.001 (0 ppm), Formula C11H2Cl" -169.99075 250560 -173.41544 147008 -174.4138 133531 -180.95966 186181 "Theoretical m/z 180.96118, Mass diff 0.001 (0 ppm), Formula C9H3Cl2" -181.99069 234666 -182.9568 199650 "Theoretical m/z 182.953508, Mass diff -0.004 (0 ppm), Formula C6H6Cl3" -183.98781 134547 -193.92583 172672 -194.92435 357585 -195.92291 259289 -196.92146 111957 -202.94395 143801 "Theoretical m/z 202.94553, Mass diff 0.001 (0 ppm), Formula C11HCl2" -203.9283 144043 -204.95953 1827679 "Theoretical m/z 204.96118, Mass diff 0.001 (0 ppm), Formula C11H3Cl2" -205.96286 325179 -206.95659 1120235 "Theoretical m/z 206.953508, Mass diff -0.004 (0 ppm), Formula C8H6Cl3" -207.03119 282095 -207.95984 162685 -208.95361 181398 -215.92845 171617 -216.95979 218027 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96735 595415 -218.95664 177659 "Theoretical m/z 218.953508, Mass diff -0.004 (0 ppm), Formula C9H6Cl3" -219.96429 467996 -221.97989 119782 -238.92049 438435 "Theoretical m/z 238.922208, Mass diff 0.001 (0 ppm), Formula C11H2Cl3" -239.92831 647075 -240.9174 500621 "Theoretical m/z 240.914536, Mass diff -0.003 (0 ppm), Formula C8H5Cl4" -241.92528 616090 -242.9145 216987 "Theoretical m/z 242.917123, Mass diff 0.002 (0 ppm), Formula C10H2Cl3O" -243.92241 187003 -250.89694 210532 "Theoretical m/z 250.898886, Mass diff 0.001 (0 ppm), Formula C9H3Cl4" -251.9281 567816 -252.89392 358186 "Theoretical m/z 252.891214, Mass diff -0.003 (0 ppm), Formula C6H6Cl5" -253.92516 790748 -254.89101 286640 "Theoretical m/z 254.8938, Mass diff 0.002 (0 ppm), Formula C8H3Cl4O" -254.93407 149521 "Theoretical m/z 254.930186, Mass diff -0.004 (0 ppm), Formula C9H7Cl4" -255.94081 452644 -274.89697 4019116 "Theoretical m/z 274.898886, Mass diff 0.001 (0 ppm), Formula C11H3Cl4" -275.90021 613360 -276.89389 4985355 "Theoretical m/z 276.891214, Mass diff -0.003 (0 ppm), Formula C8H6Cl5" -277.89712 644378 -278.8909 2452055 "Theoretical m/z 278.8938, Mass diff 0.002 (0 ppm), Formula C10H3Cl4O" -279.89416 273008 -280.88797 503104 -282.94644 122674 "Theoretical m/z 282.948423, Mass diff 0.001 (0 ppm), Formula C13H6Cl3O" -284.85782 496323 "Theoretical m/z 284.859913, Mass diff 0.002 (0 ppm), Formula C9H2Cl5" -284.94357 130799 -286.85492 908774 "Theoretical m/z 286.852241, Mass diff -0.003 (0 ppm), Formula C6H5Cl6" -287.90472 633201 -288.85196 653951 "Theoretical m/z 288.854828, Mass diff 0.002 (0 ppm), Formula C8H2Cl5O" -288.89401 148938 "Theoretical m/z 288.891214, Mass diff -0.003 (0 ppm), Formula C9H6Cl5" -289.90176 826763 -290.84894 273427 "Theoretical m/z 290.847156, Mass diff -0.002 (0 ppm), Formula C5H5Cl6O" -290.90469 111221 -291.89877 449925 -293.89627 111329 -302.8916 422527 "Theoretical m/z 302.8938, Mass diff 0.002 (0 ppm), Formula C12H3Cl4O" -304.88873 553409 "Theoretical m/z 304.886128, Mass diff -0.003 (0 ppm), Formula C9H6Cl5O" -306.88568 256523 -308.8577 606028 "Theoretical m/z 308.859913, Mass diff 0.002 (0 ppm), Formula C11H2Cl5" -309.86584 156672 -310.85477 883119 "Theoretical m/z 310.852241, Mass diff -0.003 (0 ppm), Formula C8H5Cl6" -311.86316 277952 -312.85187 623244 "Theoretical m/z 312.854828, Mass diff 0.002 (0 ppm), Formula C10H2Cl5O" -313.8591 178467 -314.849 226983 "Theoretical m/z 314.847156, Mass diff -0.002 (0 ppm), Formula C7H5Cl6O" -317.91495 282509 -318.9043 120235 -319.91196 370760 -321.90921 421691 -323.86233 428989 -325.85944 285524 -337.86032 1022994 -338.86264 108070 -339.85718 1609580 -340.86121 113335 -341.85416 1034901 -343.85147 319431 -344.83404 3856844 "Theoretical m/z 344.836591, Mass diff 0.002 (0 ppm), Formula C11H3Cl6" -345.83752 490643 -346.83106 7370713 -347.83447 887528 -348.82806 5882534 "Theoretical m/z 348.831506, Mass diff 0.003 (0 ppm), Formula C10H3Cl6O" -349.83139 719392 -350.8251 2479706 -351.8284 300038 -352.8223 604518 -352.88351 545540 -354.88055 834124 -355.88608 123841 -356.87756 563261 -358.87494 173121 -372.82886 566483 -374.82593 1068405 -376.82309 847808 -378.82022 341068 -387.85245 5600522 -388.85584 743067 -389.84943 10622596 -390.85281 1486230 -391.8464 8467188 -392.84979 1237118 -393.84323 3556111 -394.84674 494772 -395.84024 865846 - -NAME: 2,2',3,4,5,5'-Hexachlorobiphenyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2321.8 -PRECURSORMZ: 357.84189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl6 -INCHIKEY: UCLKLGIYGBLTSM-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 104 -73.00691 375038 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" -73.5108 170212 -74.01471 257333 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -79.92521 437594 -81.92316 448356 -83.97572 235199 -85.00687 341815 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" -86.01466 247501 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -90.49127 331818 -90.99519 231245 -91.49912 201227 -95.97566 207100 -97.00678 287126 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" -98.01463 640045 -99.02242 260580 "Theoretical m/z 99.023475, Mass diff 0.001 (0 ppm), Formula C8H3" -107.97557 502521 -108.47949 284603 -108.98343 1944183 "Theoretical m/z 108.983957, Mass diff 0.001 (4.83 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.48509 330266 -109.98193 1260927 -110.98045 247057 -119.97543 377027 -121.00654 220954 "Theoretical m/z 121.007825, Mass diff 0.001 (0 ppm), Formula C10H" -121.06414 232185 -122.01443 569552 -123.02224 168507 "Theoretical m/z 123.023475, Mass diff 0.001 (0 ppm), Formula C10H3" -125.96381 1206845 -126.46541 238272 -126.96233 1092914 -127.464 218458 -127.96087 287947 -130.94426 147273 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" -131.97545 529210 -132.9832 333012 "Theoretical m/z 132.984503, Mass diff 0.001 (0 ppm), Formula C8H2Cl" -133.97238 210761 -134.96895 160435 -143.95204 2926456 -144.45371 404718 -144.95053 3740158 -144.98312 149988 "Theoretical m/z 144.984503, Mass diff 0.001 (0 ppm), Formula C9H2Cl" -145.45215 499794 -145.94902 2292808 -146.01428 513367 -146.45071 191196 -146.94757 885559 -147.02208 512252 "Theoretical m/z 147.023475, Mass diff 0.001 (0 ppm), Formula C12H3" -148.02991 493855 -155.97516 184866 -156.98305 147141 "Theoretical m/z 156.984503, Mass diff 0.001 (0 ppm), Formula C10H2Cl" -157.99078 159839 -160.93239 273129 -161.43646 176309 -161.93092 459357 -162.43512 376758 -162.9294 297491 -163.43349 222590 -168.94132 162283 -178.92053 396772 -179.9191 734850 -180.91768 685758 "Theoretical m/z 180.914536, Mass diff -0.004 (0 ppm), Formula C3H5Cl4" -181.91618 228030 -181.99066 597332 -182.99857 735514 "Theoretical m/z 183.000153, Mass diff 0.001 (0 ppm), Formula C12H4Cl" -183.98779 308570 -184.99558 226845 -207.03122 211758 -216.95952 367882 "Theoretical m/z 216.96118, Mass diff 0.001 (0 ppm), Formula C12H3Cl2" -217.96726 3954508 -218.97055 707635 -219.96429 2509556 -220.96756 344486 -221.9613 426224 -251.92815 854654 -252.93632 816819 -253.92512 919382 -254.93333 786498 -255.92213 362700 -256.93018 246057 -287.90463 9688356 -288.90796 1368759 -289.90164 12921190 -290.90497 1697073 -291.89868 6107624 -292.90201 791015 -293.89572 1370379 -294.89923 160188 -322.87314 3665519 -323.87653 630104 -324.87021 5778557 -325.87329 776757 -326.86722 3824430 -327.87027 485730 -328.86423 1210790 -329.86746 152454 -330.86142 193983 -357.84189 7422704 -358.84528 923789 -359.83887 14454377 -360.84228 1803809 -361.83588 11352855 -362.8392 1425279 -363.83289 4761034 -364.83621 621972 -365.82977 1129959 - -NAME: Praziquantel -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2970.6 -PRECURSORMZ: 312.18323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H24N2O2 -INCHIKEY: FSVJFNAIGNNGKK-UHFFFAOYSA-N -INCHI: -SMILES: C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -77.0386 306266 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04646 248924 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05427 301814 "Theoretical m/z 79.054228, Mass diff 0 (0.53 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06993 224383 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08555 799331 "Theoretical m/z 83.085529, Mass diff 0 (0.25 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" -89.03861 162379 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05429 389257 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -95.08558 113142 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.06013 135157 "Theoretical m/z 98.060037, Mass diff 0 (0.95 ppm), SMILES O=C(N(C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" -102.04642 150884 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05427 575612 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.0257 328376 "Theoretical m/z 104.026215, Mass diff 0 (0 ppm), Formula C7H4O" -105.06995 638589 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C=1C=CC(=CC=1)CC, Annotation [C8H10-H]+, Rule of HR True" -109.10125 130421 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.07268 169156 "Theoretical m/z 110.072615, Mass diff 0 (0.59 ppm), SMILES O=CC1CCCCC1, Annotation [C7H12O-2H]+, Rule of HR False" -113.04715 1041165 -114.05502 232706 "Theoretical m/z 114.054958, Mass diff 0 (0.54 ppm), SMILES O=CCN(C(=O)C)C, Annotation [C5H9NO2-H]+, Rule of HR True" -115.05426 1493453 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06207 426222 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06988 1388419 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07326 153042 -126.05501 327016 "Theoretical m/z 126.054956, Mass diff 0 (0.43 ppm), SMILES O=CCNC(=O)CCC, Annotation [C6H11NO2-3H]+, Rule of HR True" -128.0621 492759 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06992 477826 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.0652 4778718 "Theoretical m/z 130.065118, Mass diff 0 (0.63 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-3H]+, Rule of HR True" -131.07301 1957533 "Theoretical m/z 131.072943, Mass diff 0 (0.51 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-2H]+, Rule of HR False" -132.0808 10760813 "Theoretical m/z 132.080768, Mass diff 0 (0.24 ppm), SMILES C1=CC=C2C(=C1)CNCC2, Annotation [C9H11N-H]+, Rule of HR True" -133.08414 1115873 -143.073 219384 "Theoretical m/z 143.072949, Mass diff 0 (0.36 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-4H]+, Rule of HR False" -144.0808 779176 "Theoretical m/z 144.080774, Mass diff 0 (0.18 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-3H]+, Rule of HR True" -145.08859 3345752 "Theoretical m/z 145.088599, Mass diff 0 (0.06 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-2H]+, Rule of HR False" -146.09639 3273618 "Theoretical m/z 146.096424, Mass diff 0 (0.23 ppm), SMILES C1=CC=C2C(=C1)CCNC2C, Annotation [C10H13N-H]+, Rule of HR True" -147.09976 355619 -152.07065 134334 "Theoretical m/z 152.070602, Mass diff 0 (0.32 ppm), SMILES O=CCNC(=O)CCCCC, Annotation [C8H15NO2-5H]+, Rule of HR True" -156.08072 219625 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -157.08856 241701 -158.09638 108585 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" -159.09166 252700 "Theoretical m/z 159.091668, Mass diff 0 (0.05 ppm), SMILES NCC2NCCC1=CC=CC=C12, Annotation [C10H14N2-3H]+, Rule of HR True" -171.09164 214971 "Theoretical m/z 171.091674, Mass diff 0 (0.2 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-5H]+, Rule of HR True" -172.0757 147916 "Theoretical m/z 172.075693, Mass diff 0 (0.04 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-3H]+, Rule of HR True" -173.1073 1355909 "Theoretical m/z 173.107324, Mass diff 0 (0.14 ppm), SMILES C1=CC=C2C(=C1)CCNC2CNC, Annotation [C11H16N2-3H]+, Rule of HR True" -174.09128 397045 "Theoretical m/z 174.091343, Mass diff 0 (0.36 ppm), SMILES O=CN2CCC1=CC=CC=C1C2C, Annotation [C11H13NO-H]+, Rule of HR True" -181.10963 147936 "Theoretical m/z 181.109732, Mass diff 0 (0.56 ppm), SMILES O=CCN(C(=O)C1CCCCC1)C, Annotation [C10H17NO2-2H]+, Rule of HR False" -184.09946 250159 "Theoretical m/z 184.100048, Mass diff 0 (0 ppm), Formula C12H12N2" -185.08347 4654317 "Theoretical m/z 185.083508, Mass diff 0 (0.2 ppm), SMILES O=C(N2CCC1=CC=CC=C1C2C)C, Annotation [C12H15NO-4H]+, Rule of HR False" -185.10722 394872 "Theoretical m/z 185.107873, Mass diff 0 (0 ppm), Formula C12H13N2" -186.08687 658699 -187.08647 261804 -199.08656 173584 "Theoretical m/z 199.086593, Mass diff 0 (0.16 ppm), SMILES O=CN(C)CC2NCCC1=CC=CC=C12, Annotation [C12H16N2O-5H]+, Rule of HR True" -200.09438 451643 -201.10217 6029831 "Theoretical m/z 201.102237, Mass diff 0 (0.33 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O-H]+, Rule of HR True" -202.10545 1046476 -203.11789 130369 "Theoretical m/z 203.117887, Mass diff 0 (0.01 ppm), SMILES O=C3N2CCC1=CC=CC=C1C2CNC3, Annotation [C12H14N2O+H]+, Rule of HR True" -207.03233 149223 -284.18842 311323 -312.18323 3172432 "Theoretical m/z 312.183228, Mass diff 0 (0.01 ppm), SMILES O=C4N2CCC1=CC=CC=C1C2CN(C(=O)C3CCCCC3)C4, Annotation [C19H24N2O2]+, Rule of HR False" -313.1868 648690 - -NAME: Mexacarbate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1812.3 -PRECURSORMZ: 222.13622 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H18N2O2 -INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -77.03854 2256996 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 1074503 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -85.10116 653002 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -91.05421 4572119 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05756 523320 -93.06989 741400 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.06512 447481 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" -95.08551 453075 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.08073 636116 "Theoretical m/z 96.081324, Mass diff 0 (0 ppm), Formula C6H10N" -103.0542 487933 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06988 1084494 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.06511 1437981 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04911 1355965 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -117.06982 868669 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06504 722312 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04913 889369 "Theoretical m/z 119.049142, Mass diff 0 (0.1 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" -120.08075 2193836 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06474 3190186 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -122.07254 3230159 "Theoretical m/z 122.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O]+, Rule of HR False" -123.08033 1330481 "Theoretical m/z 123.080442, Mass diff 0 (0.91 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O+H]+, Rule of HR True" -130.06511 455603 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -132.08075 957777 "Theoretical m/z 132.080774, Mass diff 0 (0.18 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N-3H]+, Rule of HR True" -133.0522 1745059 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" -133.06476 3657723 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -134.07253 23412092 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" -135.08026 6512428 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.08376 695587 -136.112 1372176 "Theoretical m/z 136.112074, Mass diff 0 (0.54 ppm), SMILES C=1C=CC(=C(C=1)N(C)C)C, Annotation [C9H13N+H]+, Rule of HR True" -148.07562 5302633 "Theoretical m/z 148.075693, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-3H]+, Rule of HR True" -149.08353 5961968 -150.09128 22707954 "Theoretical m/z 150.091343, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" -151.0946 2199419 -162.09129 521156 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" -163.09904 435000 "Theoretical m/z 163.099158, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-2H]+, Rule of HR False" -164.10704 26040832 "Theoretical m/z 164.106983, Mass diff 0 (0.35 ppm), SMILES OC=1C=C(C(=C(C=1)C)N(C)C)C, Annotation [C10H15NO-H]+, Rule of HR True" -165.11468 40249436 -166.11803 4044604 -222.13622 3625702 "Theoretical m/z 222.136277, Mass diff 0 (0.26 ppm), SMILES O=C(OC=1C=C(C(=C(C=1)C)N(C)C)C)NC, Annotation [C12H18N2O2]+, Rule of HR False" -223.13939 473880 - -NAME: Aminocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1743.2 -PRECURSORMZ: 208.12054 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16N2O2 -INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C=CC(=C1)OC(=O)NC)N(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.03853 2299018 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 517301 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 1578399 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.04943 408376 "Theoretical m/z 80.050024, Mass diff 0 (0 ppm), Formula C5H6N" -85.10113 672437 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -91.05419 1870980 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06199 770880 "Theoretical m/z 92.062051, Mass diff 0 (0.66 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -105.06986 1435952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.06509 1791946 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -107.04909 2514591 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05689 2878409 "Theoretical m/z 108.056969, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O]+, Rule of HR False" -109.06476 1146806 "Theoretical m/z 109.064794, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=C(C=1)C, Annotation [C7H8O+H]+, Rule of HR True" -116.04938 435358 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.0698 461962 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.065 737164 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.0491 477771 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -120.05689 14145035 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.06467 4229872 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07248 818544 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -122.09629 2046439 "Theoretical m/z 122.096426, Mass diff 0 (1.11 ppm), SMILES C=1C=CC(=CC=1)N(C)C, Annotation [C8H11N+H]+, Rule of HR True" -134.05995 5248198 "Theoretical m/z 134.060037, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-3H]+, Rule of HR True" -135.06775 3613308 -136.07561 16628502 "Theoretical m/z 136.075687, Mass diff 0 (0.57 ppm), SMILES OC=1C=CC(=CC=1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.07893 1526590 -148.07562 447273 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" -150.09131 26359546 "Theoretical m/z 150.091343, Mass diff 0 (0.22 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" -151.09895 38510900 "Theoretical m/z 151.099168, Mass diff 0 (1.44 ppm), SMILES OC=1C=CC(=C(C=1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" -152.1023 3591390 -208.12054 1972022 "Theoretical m/z 208.120637, Mass diff 0 (0.46 ppm), SMILES O=C(OC=1C=CC(=C(C=1)C)N(C)C)NC, Annotation [C11H16N2O2]+, Rule of HR False" - -NAME: Isocarbophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2005.3 -PRECURSORMZ: 289.05295 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H16NO4PS -INCHIKEY: YFVOXLJXJBQDEF-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 48 -78.01031 5214732 "Theoretical m/z 78.010326, Mass diff 0 (0.21 ppm), SMILES O(C)PN, Annotation [CH6NOP-H]+, Rule of HR True" -91.05422 4254213 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.02562 36393208 "Theoretical m/z 92.025664, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC=CC=1, Annotation [C6H6O-2H]+, Rule of HR False" -93.0573 14421984 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -94.0052 30840968 "Theoretical m/z 94.005245, Mass diff 0 (0.48 ppm), SMILES OP(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" -96.00272 2287151 -105.03346 3354912 "Theoretical m/z 105.033489, Mass diff 0 (0.27 ppm), SMILES O=CC1=CC=CC=C1, Annotation [C7H6O-H]+, Rule of HR True" -108.00273 7631312 "Theoretical m/z 108.003682, Mass diff 0 (0 ppm), Formula C2H7NPS" -109.01061 2093309 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" -109.98236 32780570 "Theoretical m/z 109.982395, Mass diff 0 (0.32 ppm), SMILES O(C)P(N)=S, Annotation [CH6NOPS-H]+, Rule of HR True" -112.01575 9285481 "Theoretical m/z 112.016044, Mass diff 0 (0 ppm), Formula C5H4O3" -112.99972 53790416 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" -120.02053 37482296 "Theoretical m/z 120.020583, Mass diff 0 (0.44 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-2H]+, Rule of HR False" -121.02829 87758640 "Theoretical m/z 121.028408, Mass diff 0 (0.97 ppm), SMILES O=CC1=CC=CC=C1(O), Annotation [C7H6O2-H]+, Rule of HR True" -122.03161 6688576 -123.02611 3393207 -124.03402 2128562 "Theoretical m/z 124.034982, Mass diff 0 (0 ppm), Formula C3H11NPS" -134.03619 2526474 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" -135.04399 4254898 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.99767 157238864 "Theoretical m/z 135.998596, Mass diff 0 (0 ppm), Formula C3H7NOPS" -136.02138 2704354 "Theoretical m/z 136.022095, Mass diff 0 (0 ppm), Formula C7H6NS" -137.00095 15609689 -137.99338 11979811 -138.99416 2260751 "Theoretical m/z 138.994891, Mass diff 0 (0 ppm), Formula C6H4O2P" -153.00038 2052355 "Theoretical m/z 152.997654, Mass diff -0.003 (0 ppm), Formula C10HO2" -154.97136 5388923 "Theoretical m/z 154.972047, Mass diff 0 (0 ppm), Formula C6H4OPS" -163.02112 3298688 "Theoretical m/z 163.021761, Mass diff 0 (0 ppm), Formula C9H7OS" -166.00517 2546180 "Theoretical m/z 166.00579, Mass diff 0 (0 ppm), Formula C7H5NO2P" -166.98921 2845802 "Theoretical m/z 166.989806, Mass diff 0 (0 ppm), Formula C7H4O3P" -171.02045 3613610 "Theoretical m/z 171.021106, Mass diff 0 (0 ppm), Formula C7H8O3P" -178.0446 6751136 "Theoretical m/z 178.045547, Mass diff 0 (0 ppm), Formula C6H13NOPS" -183.97415 2176254 -186.98505 5099418 "Theoretical m/z 186.985144, Mass diff 0 (0.5 ppm), SMILES OP(OC=1C=CC=CC=1)(N)=S, Annotation [C6H8NO2PS-2H]+, Rule of HR False" -196.01573 4177425 "Theoretical m/z 196.015802, Mass diff 0 (0.37 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO3P-3H]+, Rule of HR True" -197.97723 10013309 "Theoretical m/z 197.977319, Mass diff 0 (0.45 ppm), SMILES O=CC1=CC=CC=C1(OP(N)=S), Annotation [C7H8NO2PS-3H]+, Rule of HR True" -198.96115 2652325 "Theoretical m/z 198.961877, Mass diff 0 (0 ppm), Formula C7H4O3PS" -202.00847 9140035 "Theoretical m/z 202.008609, Mass diff 0 (0.69 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS-H]+, Rule of HR True" -203.01634 5934926 "Theoretical m/z 203.016434, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC=CC=1)P(OC)(N)=S, Annotation [C7H10NO2PS]+, Rule of HR False" -211.99287 9614536 "Theoretical m/z 211.993511, Mass diff 0 (0 ppm), Formula C8H7NO2PS" -213.98413 1639821 "Theoretical m/z 213.984808, Mass diff 0.001 (3.17 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O3PS-2H]+, Rule of HR False" -214.02623 13187942 "Theoretical m/z 214.026371, Mass diff 0 (0.66 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)N), Annotation [C8H10NO4P-H]+, Rule of HR True" -215.98784 4337286 "Theoretical m/z 215.987873, Mass diff 0 (0.15 ppm), SMILES O=CC1=CC=CC=C1(OP(O)(N)=S), Annotation [C7H8NO3PS-H]+, Rule of HR True" -230.00348 42072808 "Theoretical m/z 230.003528, Mass diff 0 (0.21 ppm), SMILES O=CC1=CC=CC=C1(OP(OC)(N)=S), Annotation [C8H10NO3PS-H]+, Rule of HR True" -230.98749 9693792 "Theoretical m/z 230.987552, Mass diff 0 (0.27 ppm), SMILES O=C(O)C1=CC=CC=C1(OP(OC)=S), Annotation [C8H9O4PS-H]+, Rule of HR True" -231.99919 2519441 -247.00613 5584202 -272.02643 2857445 -289.05295 3449508 - -NAME: Acephate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1464.3 -PRECURSORMZ: 182.05708 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C4H10NO3PS -INCHIKEY: YASYVMFAVPKPKE-UHFFFAOYSA-N -INCHI: -SMILES: O=C(NP(=O)(OC)SC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 131 -68.37469 6942 -71.47649 3009 -78.04639 27401 "Theoretical m/z 78.047261, Mass diff 0 (0 ppm), Formula C2H9NP" -78.99432 4555 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -79.98956 3998 "Theoretical m/z 79.99014, Mass diff 0 (0 ppm), Formula H3NO2P" -81.65372 3561 -82.07765 5870 -82.53803 3271 -85.02835 3255 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -88.05186 21035 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" -94.00523 134050 "Theoretical m/z 94.005245, Mass diff 0 (0.16 ppm), SMILES O=P(OC)N, Annotation [CH6NO2P-H]+, Rule of HR True" -94.04134 5393 "Theoretical m/z 94.042176, Mass diff 0 (0 ppm), Formula C2H9NOP" -98.0362 21055 "Theoretical m/z 98.03709, Mass diff 0 (0 ppm), Formula CH9NO2P" -98.10898 78842 -99.044 25921 -100.12011 5473 -109.59191 3227 -111.04404 8726 -111.39463 3191 -113.05955 8181 -115.03892 29381 -117.01846 39497 -124.07571 12517 -124.12459 20982 -130.07764 29051 -130.51472 2835 -132.05688 30207 -132.08891 6508 -134.99252 12331 -135.04394 21105 -136.01576 205447 "Theoretical m/z 136.015812, Mass diff 0 (0.38 ppm), SMILES O=C(NP(=O)OC)C, Annotation [C3H8NO3P-H]+, Rule of HR True" -138.14018 5499 -141.98477 16543 -142.99255 5454 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" -152.15608 11893 -158.07259 15663 -160.08823 24295 -161.05959 3708 -162.96973 11204 -163.07526 5301 -164.02306 9999 -165.16377 8555 -170.07239 17997 -172.088 16209 -178.9644 26622 -179.17937 2209 -180.94371 4698 -181.0855 27196 -182.05708 9055 -185.02654 23118 -186.09929 24439 -187.14807 22770 -189.02165 13972 -189.16365 12521 -192.98032 39396 -194.20273 14665 -196.12457 8487 -196.98477 26799 -197.09586 3828 -198.10394 5875 -199.11168 20675 -200.08293 9740 -201.09076 13427 -202.17146 10515 -203.00111 25279 -203.17928 5244 -204.18729 16099 -205.19516 7739 -206.10895 9751 -206.99586 2581 -208.07298 25457 -210.10371 20169 -213.09099 31516 -214.0938 8990 -217.10097 10515 -219.13791 16095 -224.91559 8507 -226.04193 14422 -226.09845 29797 -226.99541 44308 -227.07297 3374 -230.13023 11272 -233.15349 4546 -234.97266 23489 -238.96761 11725 -252.98306 56670 -253.10121 7087 -253.9826 9586 -256.95138 22642 -261.18533 3247 -263.00372 13026 -263.14304 3616 -267.99759 8666 -269.13803 3808 -269.97757 9658 -272.94638 6303 -273.00134 2142 -275.38849 5499 -280.95297 40577 -293.17438 4508 -295.93967 17410 -302.0148 46354 -303.05521 27978 -306.97589 18967 -308.95532 17497 -309.96316 4487 -314.92908 21846 -324.00705 6059 -331.9595 4153 -335.70178 3284 -346.9726 64040 -348.97022 13217 -356.07025 13593 -367.94931 17232 -376.03274 63554 -378.03088 14258 -380.99368 14587 -381.99554 9357 -386.98636 4838 -387.97067 14353 -397.0253 9067 -402.00226 55391 -440.44443 4210 -448.34985 17054 -449.26514 3716 -500.00211 3234 -500.17694 3382 -504.10809 31548 -509.47861 3341 -658.6416 3469 -725.18414 3356 - -NAME: Carbaryl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1908 -PRECURSORMZ: 201.07829 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H11NO2 -INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)OC1=CC=CC2=CC=CC=C21 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -88.03073 2636757 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03854 14360774 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -113.03854 3685205 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.04642 3605950 -115.05421 118622360 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06193 97968256 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06527 9156961 -126.04632 3574706 -127.05414 2633766 "Theoretical m/z 127.054233, Mass diff 0 (0.73 ppm), SMILES C=1C=CC2=CC=CC=C2(C=1), Annotation [C10H8-H]+, Rule of HR True" -143.04919 3213524 "Theoretical m/z 143.049137, Mass diff 0 (0.37 ppm), SMILES OC1=CC=CC2=CC=CC=C12, Annotation [C10H8O-H]+, Rule of HR True" -144.0569 247253456 -145.06015 22681006 - -NAME: Mevinphos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1445.5 -PRECURSORMZ: 224.04439 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H13O6P -INCHIKEY: GEPDYQSQVLXLEU-AATRIKPKSA-N -INCHI: -SMILES: CC(=CC(=O)OC)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -67.05421 425784 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.06985 5211616 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -78.99433 1848670 "Theoretical m/z 78.994342, Mass diff 0 (0.16 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -94.98918 502611 "Theoretical m/z 94.989261, Mass diff 0 (0.86 ppm), SMILES O=P(O)OC, Annotation [CH5O3P-H]+, Rule of HR True" -95.997 397606 -109.00491 6053124 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -112.12463 454927 -112.99974 1103614 "Theoretical m/z 112.999823, Mass diff 0 (0.73 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -125.13246 518233 -127.01539 38439912 "Theoretical m/z 127.01547, Mass diff 0 (0.63 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -128.01869 868659 -134.03618 627079 -141.03101 673716 "Theoretical m/z 141.031126, Mass diff 0 (0.82 ppm), SMILES O=P(OC)(OC)OC, Annotation [C3H9O4P+H]+, Rule of HR True" -164.02321 10716375 -165.02669 732514 -192.0181 6424899 -193.02605 1207044 "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" - -NAME: Dicrotophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1656.1 -PRECURSORMZ: 237.07594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H16NO5P -INCHIKEY: VEENJGZXVHKXNB-VOTSOKGWSA-N -INCHI: -SMILES: CC(=CC(=O)N(C)C)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -67.05421 1727909 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.04947 1172035 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -71.08549 2505430 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.04433 656075 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -78.99432 906940 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -79.0542 895491 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07769 1204436 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08549 1898836 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10114 4045532 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -96.09334 615181 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.11679 669625 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -109.00491 2427311 "Theoretical m/z 109.004909, Mass diff 0 (0.01 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.06001 1410285 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" -111.06783 1788293 -111.11679 1017554 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.99973 577237 "Theoretical m/z 112.999823, Mass diff 0 (0.82 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -125.08351 845557 "Theoretical m/z 125.084064, Mass diff 0 (0 ppm), Formula C7H11NO" -127.01538 43503540 "Theoretical m/z 127.01547, Mass diff 0 (0.71 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -128.0619 1046550 "Theoretical m/z 128.062911, Mass diff 0 (0 ppm), Formula C6H11NP" -164.02321 1708861 -165.06988 873701 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" -167.08548 932567 "Theoretical m/z 167.083706, Mass diff -0.002 (0 ppm), Formula C6H16O3P" -182.10893 668507 -192.01811 1480400 -193.02605 1685136 "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" -194.05762 1278393 "Theoretical m/z 194.057676, Mass diff 0 (0.29 ppm), SMILES O=C(C=C(OP(=O)OC)C)NC, Annotation [C6H12NO4P+H]+, Rule of HR True" -237.07594 490452 "Theoretical m/z 237.076066, Mass diff 0 (0.53 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P]+, Rule of HR False" - -NAME: Monocrotophos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1723.1 -PRECURSORMZ: 223.13278 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C7H14NO5P -INCHIKEY: KRTSDMXIXPKRQR-AATRIKPKSA-N -INCHI: -SMILES: CC(=CC(=O)NC)OP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 85 -67.05419 49228 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -73.02837 26267 "Theoretical m/z 73.02841, Mass diff 0 (0.55 ppm), SMILES O=CC=CO, Annotation [C3H4O2+H]+, Rule of HR True" -78.04639 15741 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -80.06201 18198 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -82.07767 81875 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -91.05418 122290 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.06199 20807 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06987 56522 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.04436 73932 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -97.05219 110971 -99.04399 27805 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -101.05968 16434 "Theoretical m/z 101.059708, Mass diff 0 (-0.27 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" -103.05415 20082 -104.06197 88355 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" -105.06984 63462 -106.04128 70307 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" -108.05688 13235 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" -108.09328 22894 "Theoretical m/z 108.094211, Mass diff 0 (0 ppm), Formula C4H15NP" -109.00489 109696 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.07256 15066 "Theoretical m/z 110.073165, Mass diff 0 (0 ppm), Formula C7H10O" -111.04401 33088 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" -112.9997 32862 "Theoretical m/z 112.999823, Mass diff 0 (1.08 ppm), SMILES O=P(O)(O)OC, Annotation [CH5O4P+H]+, Rule of HR True" -114.06748 30039 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -119.08546 23558 -122.03612 13507 "Theoretical m/z 122.036779, Mass diff 0 (0 ppm), Formula C7H6O2" -124.12457 17915 -125.05973 30433 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" -127.01536 1265269 "Theoretical m/z 127.01547, Mass diff 0 (0.87 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" -127.05401 21195 "Theoretical m/z 127.052406, Mass diff -0.002 (0 ppm), Formula C3H12O3P" -129.06972 69501 -130.07761 75283 "Theoretical m/z 130.078561, Mass diff 0 (0 ppm), Formula C6H13NP" -134.03607 33679 "Theoretical m/z 134.03709, Mass diff 0 (0 ppm), Formula C4H9NO2P" -134.07246 24332 "Theoretical m/z 134.073476, Mass diff 0 (0 ppm), Formula C5H13NOP" -136.08363 15540 -137.05969 30752 -137.13237 44549 -138.14027 31777 -139.07521 29482 -146.0725 42901 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" -149.02324 30581 -149.09602 24431 -150.04623 32559 -150.09946 27393 -151.07529 18465 -152.06189 34098 -153.06969 13513 "Theoretical m/z 153.068056, Mass diff -0.002 (0 ppm), Formula C5H14O3P" -154.06223 12898 "Theoretical m/z 154.063305, Mass diff 0.001 (0 ppm), Formula C4H13NO3P" -160.08821 28830 "Theoretical m/z 160.089126, Mass diff 0 (0 ppm), Formula C7H15NOP" -164.02316 177965 -164.15614 14654 -165.06984 50350 "Theoretical m/z 165.068056, Mass diff -0.002 (0 ppm), Formula C6H14O3P" -165.1637 16665 -169.10107 30360 -170.07246 31938 -177.09082 14168 -179.08543 41214 -180.07764 51993 "Theoretical m/z 180.078955, Mass diff 0.001 (0 ppm), Formula C6H15NO3P" -180.0932 44332 -181.08562 36703 -183.08041 28782 -185.09599 98717 -186.95845 32973 -187.14784 16675 -192.01807 131727 -193.02603 100581 "Theoretical m/z 193.026035, Mass diff 0 (0.03 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" -194.10896 18315 -195.11684 46706 -196.1246 25224 -198.10376 16249 -200.10394 48939 -207.11688 12674 -208.07297 39216 "Theoretical m/z 208.07387, Mass diff 0 (0 ppm), Formula C7H15NO4P" -208.12468 32781 -212.08304 20373 -212.1559 15560 -213.09097 14215 -213.16377 17070 -218.98486 21193 -221.09593 22877 -221.13252 13403 -223.13278 17315 -226.09885 22507 -244.21846 17079 -246.23415 13995 -342.01846 14924 - -NAME: Dimethoate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1702.2 -PRECURSORMZ: 228.99893 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C5H12NO3PS2 -INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)CSP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -69.06982 1538937 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07768 532530 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -77.03852 314486 -78.9943 6076470 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -86.00585 3140084 "Theoretical m/z 86.006445, Mass diff 0 (0 ppm), Formula C3H4NS" -87.01368 24095090 -88.01703 2435124 -89.00945 1482047 -91.0542 569001 -92.02595 1210720 "Theoretical m/z 92.026525, Mass diff 0 (0 ppm), Formula C2H7NOP" -93.00996 9839753 "Theoretical m/z 93.00999, Mass diff 0 (0.33 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -94.01329 748083 -94.97143 623775 "Theoretical m/z 94.9715, Mass diff 0 (0.74 ppm), SMILES O(C)P=S, Annotation [CH5OPS-H]+, Rule of HR True" -95.08546 462474 -95.92509 475123 -104.06197 1097844 "Theoretical m/z 104.062911, Mass diff 0 (0 ppm), Formula C4H11NP" -105.06983 273718 -110.96635 1009603 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES OP(OC)=S, Annotation [CH5O2PS-H]+, Rule of HR True" -118.98569 258120 "Theoretical m/z 118.983661, Mass diff -0.003 (0 ppm), Formula H7O3S2" -119.99357 458126 "Theoretical m/z 119.994166, Mass diff 0 (0 ppm), Formula C3H6NS2" -123.998 1503707 "Theoretical m/z 123.998596, Mass diff 0 (0 ppm), Formula C2H7NOPS" -124.98197 21904680 "Theoretical m/z 124.982067, Mass diff 0 (0.77 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -125.9853 1050509 -126.97772 1392736 -140.97685 398803 "Theoretical m/z 140.977527, Mass diff 0 (0 ppm), Formula C2H6O3PS" -142.99255 5635614 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" -155.96997 466212 "Theoretical m/z 155.970667, Mass diff 0 (0 ppm), Formula C2H7NOPS2" -156.95406 1073737 "Theoretical m/z 156.954136, Mass diff 0 (0.48 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2-H]+, Rule of HR True" -158.96965 572437 "Theoretical m/z 158.969786, Mass diff 0 (0.85 ppm), SMILES O(C)P(OC)(=S)S, Annotation [C2H7O2PS2+H]+, Rule of HR True" -169.96185 330951 -170.96965 661583 "Theoretical m/z 170.969791, Mass diff 0 (0.82 ppm), SMILES O(C)P(OC)(=S)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" -173.95683 408590 "Theoretical m/z 173.960103, Mass diff 0.003 (0 ppm), Formula C5H5NPS2" -197.98054 271846 "Theoretical m/z 197.980686, Mass diff 0 (0.74 ppm), SMILES O=C(NC)CSP(OC)=S, Annotation [C4H10NO2PS2-H]+, Rule of HR True" - -NAME: Dimethomorph _isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3077 -PRECURSORMZ: 387.12283 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H22ClNO4 -INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -125.01514 1350192 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.04628 788521 -137.05957 1613615 "Theoretical m/z 137.059711, Mass diff 0 (1.03 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" -138.06741 980740 "Theoretical m/z 138.067536, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" -138.9944 4611578 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99141 1398446 -150.04625 1391377 -151.05411 2024990 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06192 6730367 -153.06548 1097766 -163.05402 2034075 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06184 1956095 -165.05456 35782468 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.05785 4481184 -167.0854 881314 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -176.0619 2900950 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06981 1169224 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07753 1588940 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08525 910012 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.05667 860058 "Theoretical m/z 180.058002, Mass diff 0.001 (0 ppm), Formula C10H11ClN" -186.02306 815066 -194.07252 1405490 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08034 1436444 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -199.03073 2708149 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" -201.02772 1120852 -215.02574 2026608 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" -223.07521 1407460 "Theoretical m/z 223.075837, Mass diff 0.001 (2.81 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" -227.02576 2004575 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" -229.04158 1335505 "Theoretical m/z 229.041467, Mass diff 0 (0.49 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" -238.09845 1116276 "Theoretical m/z 238.099317, Mass diff 0.001 (3.64 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" -242.04921 2800366 "Theoretical m/z 242.049292, Mass diff 0 (0.34 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" -243.02063 2339473 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" -244.04631 1154023 -257.03613 1080573 "Theoretical m/z 257.036371, Mass diff 0 (0.94 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" -258.04419 2756274 -260.04108 941706 -266.09354 796592 "Theoretical m/z 266.093756, Mass diff 0 (0.81 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" -271.05179 1758896 "Theoretical m/z 271.052021, Mass diff 0 (0.85 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" -273.06732 3236112 "Theoretical m/z 273.067676, Mass diff 0 (1.3 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" -274.07541 4878959 -275.06454 1715853 "Theoretical m/z 275.062753, Mass diff -0.002 (0 ppm), Formula C19H12Cl" -276.07266 1704350 -300.05457 822164 "Theoretical m/z 300.054785, Mass diff 0 (0.72 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" -301.06244 78228112 "Theoretical m/z 301.06261, Mass diff 0 (0.57 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" -302.06537 13606061 -303.05945 25253222 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" -304.06232 4233758 -387.12283 16370290 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" -388.12616 3870246 -389.11948 4905328 -390.12308 1135308 - -NAME: Dimethomorph_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3111.3 -PRECURSORMZ: 387.12283 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H22ClNO4 -INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N -INCHI: -SMILES: COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -125.01522 652061 "Theoretical m/z 125.015255, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.0675 423070 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -137.05955 700896 "Theoretical m/z 137.059711, Mass diff 0 (1.18 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2-H]+, Rule of HR True" -138.06744 523169 "Theoretical m/z 138.067536, Mass diff 0 (0.7 ppm), SMILES O(C=1C=CC=CC=1(OC))C, Annotation [C8H10O2]+, Rule of HR False" -138.99443 2176390 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99138 688569 -150.0464 673372 -151.05411 1135329 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 3246111 -153.06535 638994 -163.05417 1088244 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06172 1065502 -165.0546 17465114 "Theoretical m/z 165.054626, Mass diff 0 (-0.16 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.05789 2289232 -176.06198 1430137 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -177.06979 620255 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.07753 746013 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -181.06468 401239 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -186.02293 411701 -194.07245 746675 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08025 768616 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -199.03072 1338492 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" -201.02788 494355 "Theoretical m/z 201.031847, Mass diff 0.003 (0 ppm), Formula C9H10ClO3" -215.0256 1028607 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" -223.07529 708686 "Theoretical m/z 223.075837, Mass diff 0.001 (2.45 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" -227.02615 815681 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" -229.04131 699033 "Theoretical m/z 229.041467, Mass diff 0 (0.69 ppm), SMILES O(C1=CC=CC(=C1)CC2=CC=C(C=C2)Cl)C, Annotation [C14H13ClO-3H]+, Rule of HR True" -238.09874 650502 "Theoretical m/z 238.099317, Mass diff 0.001 (2.43 ppm), SMILES O=C(C=CC1=CC=C(C=C1)Cl)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" -242.04901 1396124 "Theoretical m/z 242.049292, Mass diff 0 (1.17 ppm), SMILES O(C1=CC=CC(=C1)C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C15H13ClO-2H]+, Rule of HR False" -243.02063 1115634 "Theoretical m/z 243.021282, Mass diff 0 (0 ppm), Formula C14H8ClO2" -244.04605 502433 -257.03619 496376 "Theoretical m/z 257.036371, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl, Annotation [C15H13ClO2-3H]+, Rule of HR True" -258.0444 1358455 -260.04141 420894 -266.09329 441242 "Theoretical m/z 266.093756, Mass diff 0 (1.75 ppm), SMILES O=CC=C(C1=CC=CC=C1)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H16O3-2H]+, Rule of HR False" -271.05188 788929 "Theoretical m/z 271.052021, Mass diff 0 (0.52 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC=C(OC)C=2, Annotation [C16H13ClO2-H]+, Rule of HR True" -273.06735 1622822 "Theoretical m/z 273.067676, Mass diff 0 (1.19 ppm), SMILES O(C=1C=CC(=CC=1(OC))C(=C)C2=CC=C(C=C2)Cl)C, Annotation [C16H15ClO2-H]+, Rule of HR True" -274.07544 2543247 -275.07855 901029 -276.07278 767612 -300.05466 388454 "Theoretical m/z 300.054785, Mass diff 0 (0.42 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-2H]+, Rule of HR False" -301.06247 38493372 "Theoretical m/z 301.06261, Mass diff 0 (0.47 ppm), SMILES O=CC=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2, Annotation [C17H15ClO3-H]+, Rule of HR True" -302.06531 6770462 -303.05942 12532743 "Theoretical m/z 303.057668, Mass diff -0.002 (0 ppm), Formula C20H12ClO" -304.06232 1958636 -387.12283 8155075 "Theoretical m/z 387.1232, Mass diff 0 (0.96 ppm), SMILES O=C(C=C(C1=CC=C(C=C1)Cl)C=2C=CC(OC)=C(OC)C=2)N3CCOCC3, Annotation [C21H22ClNO4]+, Rule of HR False" -388.12631 1818413 -389.11948 2506720 -390.12341 613246 - -NAME: Vamidothion -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2125.3 -PRECURSORMZ: 285.00922 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H18NO4PS2 -INCHIKEY: LESVOLZBIFDZGS-UHFFFAOYSA-N -INCHI: -SMILES: CC(C(=O)NC)SCCSP(=O)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -78.99432 1761499 "Theoretical m/z 78.994342, Mass diff 0 (0.28 ppm), SMILES O=POC, Annotation [CH5O2P-H]+, Rule of HR True" -82.07767 91730 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -85.01063 676909 "Theoretical m/z 85.011196, Mass diff 0 (0 ppm), Formula C4H5S" -86.05999 590415 "Theoretical m/z 86.060039, Mass diff 0 (0.57 ppm), SMILES O=C(NC)CC, Annotation [C4H9NO-H]+, Rule of HR True" -87.02628 2042941 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CCSCC, Annotation [C4H10S-3H]+, Rule of HR True" -87.06783 8802697 -88.03408 1194355 "Theoretical m/z 88.034125, Mass diff 0 (0.51 ppm), SMILES CCSCC, Annotation [C4H10S-2H]+, Rule of HR False" -89.03854 88369 -92.98274 94574 "Theoretical m/z 92.982715, Mass diff 0 (0.27 ppm), SMILES C(CS)S, Annotation [C2H6S2-H]+, Rule of HR True" -93.0573 92966 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" -104.06198 103789 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -104.98264 105190 "Theoretical m/z 104.983267, Mass diff 0 (0 ppm), Formula C3H5S2" -105.06985 133580 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -109.0049 989636 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES O=P(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -110.96635 238325 "Theoretical m/z 110.966411, Mass diff 0 (0.55 ppm), SMILES O=P(OC)S, Annotation [CH5O2PS-H]+, Rule of HR True" -111.97417 837553 -112.07562 745115 "Theoretical m/z 112.076239, Mass diff 0 (0 ppm), Formula C6H10NO" -114.01337 114046 "Theoretical m/z 114.013386, Mass diff 0 (0.14 ppm), SMILES O=CC(C)SCC, Annotation [C5H10OS-4H]+, Rule of HR False" -114.05493 103956 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" -114.06748 100398 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -117.06978 374876 -118.07758 228037 "Theoretical m/z 118.078561, Mass diff 0 (0 ppm), Formula C5H13NP" -119.03986 381735 -119.08547 379991 -124.98201 1690348 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" -126.06738 99661 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -127.01539 792539 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -141.98479 1135769 "Theoretical m/z 141.984803, Mass diff 0 (0.09 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS]+, Rule of HR False" -142.99257 1024330 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES O=P(OC)(OC)S, Annotation [C2H7O3PS+H]+, Rule of HR True" -145.05551 1115136 "Theoretical m/z 145.055579, Mass diff 0 (0.47 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-2H]+, Rule of HR False" -146.06331 651452 "Theoretical m/z 146.063404, Mass diff 0 (0.64 ppm), SMILES O=C(NC)C(C)SCC, Annotation [C6H13NOS-H]+, Rule of HR True" -146.07248 533679 "Theoretical m/z 146.073476, Mass diff 0 (0 ppm), Formula C6H13NOP" -147.08031 118499 -164.06226 729582 -169.00821 624801 "Theoretical m/z 169.008274, Mass diff 0 (0.38 ppm), SMILES O=P(OC)(OC)SCC, Annotation [C4H11O3PS-H]+, Rule of HR True" -205.10124 811171 - -NAME: Temephos -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3218.5 -PRECURSORMZ: 465.9894 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H20O6P2S3 -INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N -INCHI: -SMILES: COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 62 -71.08549 1134488 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -78.99432 19245276 "Theoretical m/z 78.994891, Mass diff 0 (0 ppm), Formula CH4O2P" -93.01 31096338 "Theoretical m/z 93.00999, Mass diff 0 (0.1 ppm), SMILES O(C)POC, Annotation [C2H7O2P-H]+, Rule of HR True" -109.00489 11284398 "Theoretical m/z 109.004909, Mass diff 0 (0.18 ppm), SMILES OP(OC)OC, Annotation [C2H7O3P-H]+, Rule of HR True" -115.05416 2087454 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -124.98201 34245616 "Theoretical m/z 124.982067, Mass diff 0 (0.45 ppm), SMILES O(C)P(OC)=S, Annotation [C2H7O2PS-H]+, Rule of HR True" -127.01538 7815340 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" -139.05409 1904900 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -142.99257 2523948 "Theoretical m/z 142.992628, Mass diff 0 (0.41 ppm), SMILES OP(OC)(OC)=S, Annotation [C2H7O3PS+H]+, Rule of HR True" -159.02624 1734681 "Theoretical m/z 159.029348, Mass diff 0.003 (0 ppm), Formula C6H7O5" -160.03403 2117910 "Theoretical m/z 160.037173, Mass diff 0.003 (0 ppm), Formula C6H8O5" -171.02618 13190364 "Theoretical m/z 171.029348, Mass diff 0.003 (0 ppm), Formula C7H7O5" -172.03401 4382790 -172.97632 2263556 "Theoretical m/z 172.976872, Mass diff 0 (0 ppm), Formula C2H7O5P2" -184.0341 3457104 -187.02106 1844564 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" -197.04187 1248173 -198.04971 1467928 -199.02113 1675402 "Theoretical m/z 199.021219, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-3H]+, Rule of HR True" -200.02895 4360889 "Theoretical m/z 200.029044, Mass diff 0 (0.47 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=CC=C2, Annotation [C12H10OS-2H]+, Rule of HR False" -201.03227 1047456 -202.98679 43912040 "Theoretical m/z 202.987436, Mass diff 0 (0 ppm), Formula C3H9O6P2" -204.00621 4256360 -213.99046 1466764 -214.99835 4551360 "Theoretical m/z 214.998917, Mass diff 0 (0 ppm), Formula C12H7S2" -215.05222 1192980 "Theoretical m/z 215.053061, Mass diff 0 (0 ppm), Formula C13H11OS" -216.00618 3289755 -217.00934 1847081 -229.01413 1667159 "Theoretical m/z 229.014567, Mass diff 0 (0 ppm), Formula C13H9S2" -230.02211 1571232 -230.99327 8252241 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" -232.00159 2385103 -232.94922 1159279 "Theoretical m/z 232.949045, Mass diff 0 (0.75 ppm), SMILES OP(OC1=CC=C(C=C1)S)(OC)=S, Annotation [C7H9O3PS2-3H]+, Rule of HR True" -246.97047 3110613 "Theoretical m/z 246.970988, Mass diff 0 (0 ppm), Formula C12H7S3" -247.97878 1280569 "Theoretical m/z 247.974573, Mass diff -0.005 (0 ppm), Formula C14O5" -248.98634 2284304 "Theoretical m/z 248.987042, Mass diff 0 (0 ppm), Formula C11H7O3P2" -261.9938 1198199 -263.00101 1816280 "Theoretical m/z 263.001419, Mass diff 0 (0 ppm), Formula C12H7O5S" -313.01123 1525286 "Theoretical m/z 313.01164, Mass diff 0 (1.31 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)=S)C=C2, Annotation [C13H13O3PS2+H]+, Rule of HR True" -324.00372 1106542 -325.0115 9459432 "Theoretical m/z 325.011646, Mass diff 0 (0.45 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=CC=C2)P(OC)(OC)=S, Annotation [C14H15O3PS2-H]+, Rule of HR True" -326.01498 1793476 -339.02731 12351849 "Theoretical m/z 339.027848, Mass diff 0 (0 ppm), Formula C15H16O3PS2" -340.03055 2925875 -341.00662 7417888 "Theoretical m/z 341.00658, Mass diff 0 (0.12 ppm), SMILES OC1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2, Annotation [C14H15O4PS2-H]+, Rule of HR True" -355.97577 3098156 -356.02982 4465612 -356.98331 6399825 "Theoretical m/z 356.984269, Mass diff 0 (0 ppm), Formula C14H14O3PS3" -357.03336 4822816 "Theoretical m/z 357.03017, Mass diff -0.004 (0 ppm), Formula C15H19O2P2S2" -357.98795 1529462 -372.00711 14221524 -373.01022 2306639 -374.00241 1735355 -402.04495 2828595 -402.99887 1124296 "Theoretical m/z 402.998706, Mass diff 0 (0.41 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)POC, Annotation [C15H18O5P2S2-H]+, Rule of HR True" -433.00888 1921758 "Theoretical m/z 433.009296, Mass diff 0 (0.96 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)OC, Annotation [C16H20O6P2S2-H]+, Rule of HR True" -434.01706 7245184 -435.02029 2128642 -465.98938 104399360 "Theoretical m/z 465.989167, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)SC2=CC=C(OP(OC)(OC)=S)C=C2)P(OC)(OC)=S, Annotation [C16H20O6P2S3]+, Rule of HR False" -466.99246 19230388 -467.98376 12487823 -468.98767 2450167 - -NAME: Methomyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1568.5 -PRECURSORMZ: 162.09949 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C5H10N2O2S -INCHIKEY: UHXUZOCRWCRNSJ-UHFFFAOYSA-N -INCHI: -SMILES: CC(=NOC(=O)NC)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 110 -73.02837 16903 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -76.03072 10458 -77.03852 55828 -79.04975 9290 "Theoretical m/z 79.050752, Mass diff 0 (0 ppm), Formula CH7N2O2" -80.06199 26028 -85.02839 39961 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -86.03612 19040 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" -87.06782 13790 -88.02151 891636 "Theoretical m/z 88.021549, Mass diff 0 (0.44 ppm), SMILES N=C(C)SC, Annotation [C3H7NS-H]+, Rule of HR True" -88.05184 23965 "Theoretical m/z 88.052429, Mass diff 0 (0 ppm), Formula C4H8O2" -89.03852 58366 -90.04639 36426 -95.04911 12836 -96.04435 12292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -96.05692 12003 -97.0648 30023 -102.04636 14828 -104.06197 10082 -105.02425 457739 -105.06984 231677 -106.04126 14948 -115.03893 44487 -115.05416 110491 "Theoretical m/z 115.054124, Mass diff -0.001 (0 ppm), Formula CH11N2O2S" -118.07757 27282 -120.09324 13559 -123.1167 13288 -124.0518 9471 -126.06743 26437 -127.05403 21356 "Theoretical m/z 127.054124, Mass diff 0 (0 ppm), Formula C2H11N2O2S" -128.06192 77271 -129.06975 239503 -130.07762 33011 -131.04901 20150 -132.09323 16869 -134.03607 11341 -134.99275 13054 -135.08029 23792 -136.08372 16033 -137.13235 10747 -140.05753 10718 -142.07762 12961 -144.09322 54131 -145.06471 9847 -147.08029 22776 -150.04625 18080 -150.14023 12118 -152.06198 15326 -153.03688 10087 -153.06973 78116 -154.07759 15069 -159.08032 16618 -159.11673 21460 -160.08821 13309 -161.09598 13148 -162.96973 13344 -163.14796 21051 -164.15591 11764 -165.06982 308223 -165.16376 27323 -167.08142 17013 -169.10101 30034 -170.07248 14421 -171.08046 14937 -171.11664 75656 -172.0881 18253 -180.95346 19239 -181.08563 17233 -183.08037 19542 -184.08824 66415 -185.09598 80318 -186.14015 47005 -187.14798 18287 -189.16353 12051 -190.09846 13558 -191.10634 19138 -191.1429 20717 -192.98039 29366 -193.01683 16227 -196.98486 20168 -198.10402 15117 -199.04224 13591 -199.14815 21083 -200.10414 22073 -201.18477 28535 -204.1144 11431 -207.10172 13284 -208.07289 17885 -208.12437 13806 -209.1326 9982 -210.10397 15635 -211.0752 9773 -213.09102 31085 -215.08533 9632 -216.09352 9217 -217.12218 20392 -221.08461 22414 -222.08371 9288 -223.09651 10435 -223.13255 15717 -225.04279 20057 -226.99532 20128 -227.0397 12919 -237.14844 13509 -241.12259 9214 -266.99887 24916 -281.051 11337 -301.01419 24282 -302.01346 9684 -325.98633 10304 -434.99991 28265 - -NAME: Ethiofencarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1850.2 -PRECURSORMZ: 169.06355 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO2S -INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N -INCHI: -SMILES: CCSCC1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -77.03855 13985773 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04641 6440518 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05421 13785747 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05423 1772922 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -95.04913 2584242 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -107.04911 132476440 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05238 18012446 -109.01057 2088900 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" -121.01058 1346309 "Theoretical m/z 121.010644, Mass diff 0 (0.53 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" -137.00552 3483633 "Theoretical m/z 137.005563, Mass diff 0 (0.31 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-3H]+, Rule of HR True" -139.02115 4352836 "Theoretical m/z 139.021213, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC=C1CS, Annotation [C7H8OS-H]+, Rule of HR True" -165.07846 1702527 "Theoretical m/z 165.078431, Mass diff 0 (0.18 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2]+, Rule of HR False" -168.0603 31533380 -169.06355 2692264 -170.05605 1511835 - -NAME: Furathiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2521 -PRECURSORMZ: 382.15558 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H26N2O5S -INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N -INCHI: -SMILES: CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -69.06985 1386066 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08551 3755809 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03856 3975737 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 3165082 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -85.10116 5179414 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02631 1468709 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" -89.03855 1539374 "Theoretical m/z 89.038575, Mass diff 0 (0.29 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03722 2217198 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" -91.05422 11894774 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05756 1394778 -93.06989 1410134 "Theoretical m/z 93.069876, Mass diff 0 (0.15 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08552 7189710 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -99.1168 1270370 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -103.0542 2929442 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06987 5818624 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.0491 56054476 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05243 4446112 -115.05419 7947455 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.062 1611226 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06982 11683592 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07314 1569808 -119.0491 2131511 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -121.06475 3057800 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.03616 1751599 "Theoretical m/z 122.036233, Mass diff 0 (0.6 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" -123.04398 3244946 "Theoretical m/z 123.044058, Mass diff 0 (0.63 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2+H]+, Rule of HR True" -125.00553 3990712 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" -127.05416 1116936 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -131.04912 3993712 "Theoretical m/z 131.049142, Mass diff 0 (0.17 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -133.06476 1922914 "Theoretical m/z 133.064792, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-H]+, Rule of HR True" -134.0726 1236388 "Theoretical m/z 134.072617, Mass diff 0 (0.13 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O]+, Rule of HR False" -135.08034 111409800 "Theoretical m/z 135.080442, Mass diff 0 (0.76 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.08372 10984663 -137.08699 1202730 -145.06476 12709637 "Theoretical m/z 145.064788, Mass diff 0 (0.19 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" -146.0725 2713162 "Theoretical m/z 146.072623, Mass diff 0 (0.84 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.04393 3844233 "Theoretical m/z 147.044061, Mass diff 0 (0.89 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-3H]+, Rule of HR True" -148.05179 2501031 "Theoretical m/z 148.051886, Mass diff 0 (0.65 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05968 6654334 "Theoretical m/z 149.059711, Mass diff 0 (0.21 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -151.02109 1750528 "Theoretical m/z 151.021761, Mass diff 0 (0 ppm), Formula C8H7OS" -161.05971 7214270 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" -162.06752 3136184 "Theoretical m/z 162.067526, Mass diff 0 (0.04 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-2H]+, Rule of HR False" -163.07527 103087264 "Theoretical m/z 163.075351, Mass diff 0 (0.5 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" -164.07866 18667888 -165.03673 3103722 "Theoretical m/z 165.037411, Mass diff 0 (0 ppm), Formula C9H9OS" -165.0865 1646423 "Theoretical m/z 165.087532, Mass diff 0 (0 ppm), Formula C5H13N2O4" -166.04459 2713860 -167.05244 9196738 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" -179.01607 4028577 "Theoretical m/z 179.016675, Mass diff 0 (0 ppm), Formula C9H7O2S" -194.0396 72505904 -195.04282 9999388 -196.03536 4343693 -252.06877 1730040 "Theoretical m/z 252.068897, Mass diff 0 (0.5 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)S, Annotation [C12H15NO3S-H]+, Rule of HR True" -325.13416 25737232 -326.13763 4317245 -327.12961 1470922 -382.15558 3003258 "Theoretical m/z 382.155701, Mass diff 0 (0.32 ppm), SMILES O=C(OC2=CC=CC1=C2(OC(C)(C)C1))N(C)SN(C(=O)OCCCC)C, Annotation [C18H26N2O5S]+, Rule of HR False" - -NAME: Methabenzthiazuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1648.3 -PRECURSORMZ: 164.0401 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H11N3OS -INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)N(C)C1=NC2=CC=CC=C2S1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -68.97929 631688 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" -69.98714 244080 -77.03852 264525 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 497256 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -80.97932 260910 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" -81.98714 868671 -84.00283 261645 -90.03382 261541 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05419 1043948 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.97934 240958 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" -94.99496 581942 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -96.00276 1716976 -105.06985 873641 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -108.00275 3784398 -109.01062 1955145 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -109.99857 278518 -122.00581 999567 "Theoretical m/z 122.005899, Mass diff 0 (0.73 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" -134.00578 341889 "Theoretical m/z 134.005893, Mass diff 0 (0.85 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS-H]+, Rule of HR True" -135.01364 10130628 -136.02145 23248198 "Theoretical m/z 136.021543, Mass diff 0 (0.69 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" -137.02476 2320304 -138.0172 1133810 -163.03238 5217990 "Theoretical m/z 163.032444, Mass diff 0 (0.39 ppm), SMILES N=2C1=CC=CC=C1SC=2NC, Annotation [C8H8N2S-H]+, Rule of HR True" -164.0401 15450225 -165.0435 1194566 -166.036 491996 - -NAME: Methiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1946.6 -PRECURSORMZ: 225.08166 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H15NO2S -INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1SC)C)OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03853 3679844 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05419 2242575 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05419 16918664 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05753 2210680 -107.0491 5768896 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -109.06475 44678736 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.06806 3590627 -121.0647 2921154 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES OC1=CC(=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" -123.02618 3293473 "Theoretical m/z 123.026846, Mass diff 0 (0 ppm), Formula C7H7S" -124.03404 1752501 -125.04188 2111866 "Theoretical m/z 125.042496, Mass diff 0 (0 ppm), Formula C7H9S" -135.08028 2710962 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -139.05748 2773885 "Theoretical m/z 139.0576, Mass diff 0 (0.86 ppm), SMILES C=1C=CC(=C(C=1)C)SC, Annotation [C8H10S+H]+, Rule of HR True" -151.02118 2370521 "Theoretical m/z 151.021219, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-3H]+, Rule of HR True" -153.03673 83517400 "Theoretical m/z 153.036869, Mass diff 0 (0.91 ppm), SMILES OC=1C=CC(=C(C=1)C)SC, Annotation [C8H10OS-H]+, Rule of HR True" -154.03999 7618847 -155.03247 3995412 -168.06024 138484912 -169.06343 14501371 -170.05591 6941388 - -NAME: Tebuthiuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1523.2 -PRECURSORMZ: 171.08237 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H16N4OS -INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -67.05419 151446 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -70.07768 203392 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08548 521147 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.98545 221499 "Theoretical m/z 72.985498, Mass diff 0 (0.65 ppm), SMILES N(N)=CS, Annotation [CH4N2S-3H]+, Rule of HR True" -74.00585 894383 "Theoretical m/z 74.005899, Mass diff 0 (0.66 ppm), SMILES N(C)CS, Annotation [C2H7NS-3H]+, Rule of HR True" -82.07766 217385 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08547 411034 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.01058 243275 "Theoretical m/z 85.01065, Mass diff 0 (0.82 ppm), SMILES CC(C)CS, Annotation [C4H10S-5H]+, Rule of HR True" -85.10112 1191847 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.02628 713629 "Theoretical m/z 87.0263, Mass diff 0 (0.23 ppm), SMILES CC(C)CS, Annotation [C4H10S-3H]+, Rule of HR True" -88.00893 909324 -89.01674 1201514 "Theoretical m/z 89.016796, Mass diff 0 (0.63 ppm), SMILES N=C(NC)S, Annotation [C2H6N2S-H]+, Rule of HR True" -97.10114 375450 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -129.0354 802892 "Theoretical m/z 129.03404, Mass diff -0.002 (0 ppm), Formula C9H5O" -156.05882 14589671 "Theoretical m/z 156.058994, Mass diff 0 (1.11 ppm), SMILES N=1N=C(C(C)(C)C)SC=1N, Annotation [C6H11N3S-H]+, Rule of HR True" -157.06204 980924 -158.05467 646776 -171.08237 2772215 "Theoretical m/z 171.082474, Mass diff 0 (0.61 ppm), SMILES N=1N=C(C(C)(C)C)SC=1NC, Annotation [C7H13N3S]+, Rule of HR False" -172.08536 167281 - NAME: Iprovalicarb isomer 2 SCANNUMBER: -1 RETENTIONTIME: -1 @@ -23213,928 +9031,6 @@ 238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" 239.14543 3816677 -NAME: Siduron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2153.5 -PRECURSORMZ: 232.15689 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H20N2O -INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N -INCHI: -SMILES: CC1CCCCC1NC(=O)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -67.05419 99445 "Theoretical m/z 67.054229, Mass diff 0 (0.58 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -71.08549 612882 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -85.10113 824194 "Theoretical m/z 85.101179, Mass diff 0 (0.58 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" -92.06203 194851 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.05728 6788505 "Theoretical m/z 93.057297, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06062 462636 -99.11676 168947 "Theoretical m/z 99.116827, Mass diff 0 (0.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14+H]+, Rule of HR True" -113.13238 107321 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -119.03651 117681 -135.08031 192830 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.0518 68106 -137.07086 112688 "Theoretical m/z 137.070936, Mass diff 0 (0.56 ppm), SMILES O=C(N)NC1=CC=CC=C1, Annotation [C7H8N2O+H]+, Rule of HR True" -137.13245 79465 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -232.15689 102676 "Theoretical m/z 232.157014, Mass diff 0 (0.53 ppm), SMILES O=C(NC1=CC=CC=C1)NC2CCCCC2(C), Annotation [C14H20N2O]+, Rule of HR False" - -NAME: Bendiocarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1647.1 -PRECURSORMZ: 223.08376 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H13NO4 -INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N -INCHI: -SMILES: CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -79.0178 2674740 "Theoretical m/z 79.01839, Mass diff 0 (0 ppm), Formula C5H3O" -80.0256 3727043 -97.02838 4065354 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -108.02048 9962600 "Theoretical m/z 108.020583, Mass diff 0 (0.95 ppm), SMILES OC=1C=CC=C(O)C=1, Annotation [C6H6O2-2H]+, Rule of HR False" -123.04394 7407444 "Theoretical m/z 123.044058, Mass diff 0 (0.96 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" -125.02327 3907762 "Theoretical m/z 125.023319, Mass diff 0 (0.39 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3-H]+, Rule of HR True" -126.03101 45781164 "Theoretical m/z 126.031144, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(O)C=1(O), Annotation [C6H6O3]+, Rule of HR False" -127.03434 2945581 -151.03885 174249984 "Theoretical m/z 151.038974, Mass diff 0 (0.82 ppm), SMILES OC1=CC=CC=2OC(OC1=2)C, Annotation [C8H8O3-H]+, Rule of HR True" -152.04207 15114299 -166.06235 69684752 "Theoretical m/z 166.06244, Mass diff 0 (0.54 ppm), SMILES OC1=CC=CC=2OC(OC1=2)(C)C, Annotation [C9H10O3]+, Rule of HR False" -167.06564 6971254 -223.08376 4389550 "Theoretical m/z 223.083909, Mass diff 0 (0.67 ppm), SMILES O=C(OC1=CC=CC=2OC(OC1=2)(C)C)NC, Annotation [C11H13NO4]+, Rule of HR False" - -NAME: Bifenazate -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2450.2 -PRECURSORMZ: 300.14673 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H20N2O3 -INCHIKEY: VHLKTXFWDRXILV-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 66 -75.02295 99946 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -76.03072 185996 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03854 345346 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 111255 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -87.04404 102639 "Theoretical m/z 87.044056, Mass diff 0 (0.18 ppm), SMILES O=COC(C)C, Annotation [C4H8O2-H]+, Rule of HR True" -88.03073 87476 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -89.03853 296734 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05421 266342 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -102.04636 1411034 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 153452 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 169408 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -113.03846 254164 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.06748 165613 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -115.05417 1357934 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 185896 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.0698 106168 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -126.04634 477465 -127.0541 609940 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06194 1411508 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06975 482543 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -139.05414 3288778 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.06194 1401458 -141.06975 1616778 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07765 219882 -143.08545 97682 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.06474 137566 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -150.04637 360496 -151.05415 1038556 "Theoretical m/z 151.054223, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-3H]+, Rule of HR True" -152.06197 7668422 -153.06973 5684646 "Theoretical m/z 153.069873, Mass diff 0 (0.94 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -154.06514 1818145 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" -155.08539 5255336 "Theoretical m/z 155.085524, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" -156.08077 2787412 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -157.08392 311099 -165.06987 657926 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07764 475542 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.07298 778693 "Theoretical m/z 167.072943, Mass diff 0 (0.22 ppm), SMILES NC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H11N-2H]+, Rule of HR False" -168.05692 2869869 -169.0647 2047825 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -170.07245 2543946 -171.08032 529917 "Theoretical m/z 171.080442, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O+H]+, Rule of HR True" -179.06033 395276 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -181.07587 546105 "Theoretical m/z 181.076028, Mass diff 0 (0.87 ppm), SMILES NNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C12H12N2-3H]+, Rule of HR True" -182.06007 1270673 "Theoretical m/z 182.060037, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-3H]+, Rule of HR True" -183.08044 2899049 "Theoretical m/z 183.080448, Mass diff 0 (0.04 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" -184.07567 4053838 "Theoretical m/z 184.075687, Mass diff 0 (0.09 ppm), SMILES OC=1C=CC(=CC=1(N))C2=CC=CC=C2, Annotation [C12H11NO-H]+, Rule of HR True" -185.09602 572821 "Theoretical m/z 185.096098, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O+H]+, Rule of HR True" -193.07599 186727 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" -195.08038 100971 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.07562 8507207 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" -197.08345 2791030 -198.09125 877238 "Theoretical m/z 198.091343, Mass diff 0 (0.47 ppm), SMILES O(C=1C=CC(=CC=1(N))C2=CC=CC=C2)C, Annotation [C13H13NO-H]+, Rule of HR True" -199.0865 5655238 "Theoretical m/z 199.086582, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC(=CC=1(NN))C2=CC=CC=C2, Annotation [C12H12N2O-H]+, Rule of HR True" -199.09895 1067050 -200.08984 707770 -211.08652 1350257 "Theoretical m/z 211.086582, Mass diff 0 (0.29 ppm), SMILES O=CNNC1=CC=CC(=C1)C2=CC=CC=C2, Annotation [C13H12N2O-H]+, Rule of HR True" -212.08308 175521 "Theoretical m/z 212.08373, Mass diff 0 (0 ppm), Formula C14H12O2" -213.10208 799495 "Theoretical m/z 213.102237, Mass diff 0 (0.74 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O-H]+, Rule of HR True" -214.10997 3395173 "Theoretical m/z 214.110062, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC(=CC=1(NN))C2=CC=CC=C2)C, Annotation [C13H14N2O]+, Rule of HR False" -215.11333 491602 -240.08899 205444 -258.09982 7514226 -259.10315 1158708 -260.10538 93623 -300.14673 4697805 "Theoretical m/z 300.146851, Mass diff 0 (0.4 ppm), SMILES O=C(OC(C)C)NNC=1C=C(C=CC=1(OC))C2=CC=CC=C2, Annotation [C17H20N2O3]+, Rule of HR False" -301.15012 821922 - -NAME: Carbofuran -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1703.8 -PRECURSORMZ: 221.1048 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H15NO3 -INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.03859 4599846 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04644 1583061 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05425 1928751 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05427 9609444 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06995 3580796 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04137 4262186 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.04919 2240296 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -103.05425 11398406 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06207 1216744 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06993 1697003 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04917 5784921 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -110.03628 1282573 "Theoretical m/z 110.036779, Mass diff 0 (0 ppm), Formula C6H6O2" -115.05427 3969447 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06206 1004480 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06989 6092492 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.0777 3970483 -119.0856 2073963 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.06481 17876296 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.03622 16433522 "Theoretical m/z 122.036233, Mass diff 0 (0.1 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2]+, Rule of HR False" -123.04401 14313861 "Theoretical m/z 123.044058, Mass diff 0 (0.39 ppm), SMILES O=COC=1C=CC=CC=1, Annotation [C7H6O2+H]+, Rule of HR True" -124.04746 1391550 -131.04916 21452668 "Theoretical m/z 131.049142, Mass diff 0 (0.14 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O-3H]+, Rule of HR True" -132.0525 2448547 -135.08041 3415573 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES O2C=1C=CC=CC=1CC2C, Annotation [C9H10O+H]+, Rule of HR True" -136.05194 1210396 "Theoretical m/z 136.051881, Mass diff 0 (0.44 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2]+, Rule of HR False" -145.06485 6384264 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07265 10803196 "Theoretical m/z 146.072623, Mass diff 0 (0.19 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08041 8954100 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES O2C=1C=CC=CC=1CC2(C)C, Annotation [C10H12O-H]+, Rule of HR True" -148.05185 1528119 "Theoretical m/z 148.051886, Mass diff 0 (0.24 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-2H]+, Rule of HR False" -149.05975 64815004 "Theoretical m/z 149.059711, Mass diff 0 (0.26 ppm), SMILES OC2=CC=CC1=C2(OC(C)C1), Annotation [C9H10O2-H]+, Rule of HR True" -150.06306 6447718 -163.07547 2167101 "Theoretical m/z 163.075351, Mass diff 0 (0.73 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2-H]+, Rule of HR True" -164.08327 99001672 "Theoretical m/z 164.083176, Mass diff 0 (0.57 ppm), SMILES OC2=CC=CC1=C2(OC(C)(C)C1), Annotation [C10H12O2]+, Rule of HR False" -165.08655 10703980 - -NAME: Cycluron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1752.2 -PRECURSORMZ: 198.17252 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H22N2O -INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N -INCHI: -SMILES: CN(C)C(=O)NC1CCCCCCC1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -72.04433 6710635 "Theoretical m/z 72.044388, Mass diff 0 (-0.8 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" -73.02837 162125 -79.0542 142565 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -82.07768 93334 "Theoretical m/z 82.077702, Mass diff 0 (0.27 ppm), SMILES CCCCCC, Annotation [C6H14-4H]+, Rule of HR False" -84.09334 97522 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCCCC, Annotation [C6H14-2H]+, Rule of HR False" -88.06308 239941 -89.07088 3081396 "Theoretical m/z 89.070936, Mass diff 0 (0.63 ppm), SMILES O=C(N)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" -90.03378 85946 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -98.03619 215189 -98.10897 85978 "Theoretical m/z 98.109, Mass diff 0 (0.3 ppm), SMILES CCCCCCC, Annotation [C7H16-2H]+, Rule of HR False" -99.05523 1567624 "Theoretical m/z 99.055292, Mass diff 0 (0.62 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-3H]+, Rule of HR True" -100.05858 114198 -101.07092 226395 "Theoretical m/z 101.070942, Mass diff 0 (0.21 ppm), SMILES O=C(NC)N(C)C, Annotation [C4H10N2O-H]+, Rule of HR True" -113.07084 532942 "Theoretical m/z 113.070939, Mass diff 0 (0.88 ppm), SMILES O=C(NCC)N(C)C, Annotation [C5H12N2O-3H]+, Rule of HR True" -115.05417 152058 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -126.12766 787098 "Theoretical m/z 126.127727, Mass diff 0 (0.53 ppm), SMILES NC1CCCCCCC1, Annotation [C8H17N-H]+, Rule of HR True" -127.08649 988962 "Theoretical m/z 127.086587, Mass diff 0 (0.77 ppm), SMILES O=C(NC(C)C)N(C)C, Annotation [C6H14N2O-3H]+, Rule of HR True" -127.14806 111815 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -141.01454 506209 -141.06973 421907 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -154.12251 1272859 "Theoretical m/z 154.122638, Mass diff 0 (0.83 ppm), SMILES O=CNC1CCCCCCC1, Annotation [C9H17NO-H]+, Rule of HR True" -155.11774 367485 "Theoretical m/z 155.117883, Mass diff 0 (0.92 ppm), SMILES O=C(NCCCCC)N(C)C, Annotation [C8H18N2O-3H]+, Rule of HR True" -156.09326 79502 -169.13345 957905 "Theoretical m/z 169.133533, Mass diff 0 (0.49 ppm), SMILES O=C(N)NC1CCCCCCC1, Annotation [C9H18N2O-H]+, Rule of HR True" -170.1368 70713 -198.17252 298360 "Theoretical m/z 198.172669, Mass diff 0 (0.75 ppm), SMILES O=C(NC1CCCCCCC1)N(C)C, Annotation [C11H22N2O]+, Rule of HR False" - -NAME: Diethofencarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1966.6 -PRECURSORMZ: 267.14624 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H21NO4 -INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N -INCHI: -SMILES: CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -68.04941 3142485 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -77.03852 1110005 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.03378 1743845 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" -79.04157 4317150 "Theoretical m/z 79.042199, Mass diff 0 (0 ppm), Formula C5H5N" -80.01302 3393501 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" -85.10112 1279479 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -95.0855 1314518 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.0443 35794292 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" -97.02835 9276915 "Theoretical m/z 97.028954, Mass diff 0 (0 ppm), Formula C5H5O2" -106.02866 2907204 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -107.04904 1336429 "Theoretical m/z 107.049141, Mass diff 0 (-0.94 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -122.02355 6566190 "Theoretical m/z 122.024203, Mass diff 0 (0 ppm), Formula C6H4NO2" -123.03136 4552375 "Theoretical m/z 123.032028, Mass diff 0 (0 ppm), Formula C6H5NO2" -124.03921 87851664 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" -125.04695 26789568 -126.05031 1827166 -134.0235 2611787 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -136.0392 2520894 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" -150.01849 10308320 "Theoretical m/z 150.019118, Mass diff 0 (0 ppm), Formula C7H4NO3" -151.02629 15848021 -152.07048 16005690 "Theoretical m/z 152.070606, Mass diff 0 (0.83 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2-H]+, Rule of HR True" -153.07826 4525894 "Theoretical m/z 153.078431, Mass diff 0 (1.12 ppm), SMILES OC=1C=CC(N)=CC=1(OCC), Annotation [C8H11NO2]+, Rule of HR False" -154.04973 1451664 "Theoretical m/z 154.050418, Mass diff 0 (0 ppm), Formula C7H8NO3" -162.01849 1185088 "Theoretical m/z 162.019118, Mass diff 0 (0 ppm), Formula C8H4NO3" -166.08621 2129335 "Theoretical m/z 166.086261, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))C, Annotation [C9H13NO2-H]+, Rule of HR True" -168.02904 82058472 "Theoretical m/z 168.029683, Mass diff 0 (0 ppm), Formula C7H6NO4" -169.03668 41305784 -170.04002 3300533 -178.04973 1040856 "Theoretical m/z 178.049875, Mass diff 0 (0.81 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-3H]+, Rule of HR True" -179.05757 4023424 -180.06532 3633918 "Theoretical m/z 180.065525, Mass diff 0 (1.14 ppm), SMILES O=C(O)NC=1C=CC=C(OCC)C=1, Annotation [C9H11NO3-H]+, Rule of HR True" -180.10175 6925052 "Theoretical m/z 180.101902, Mass diff 0 (0.84 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2-H]+, Rule of HR True" -181.10959 2186739 "Theoretical m/z 181.109727, Mass diff 0 (0.75 ppm), SMILES O(C=1C=CC(N)=CC=1(OCC))CC, Annotation [C10H15NO2]+, Rule of HR False" -195.05252 1707797 -196.06033 52051608 "Theoretical m/z 196.060428, Mass diff 0 (0.5 ppm), SMILES O=C(O)NC=1C=CC(O)=C(OCC)C=1, Annotation [C9H11NO4-H]+, Rule of HR True" -197.0681 53869100 -198.07138 5221829 -207.08893 4636434 -208.09672 2530356 "Theoretical m/z 208.09682, Mass diff 0 (0.48 ppm), SMILES O=CNC=1C=CC(OCC)=C(OCC)C=1, Annotation [C11H15NO3-H]+, Rule of HR True" -225.09935 104039696 -226.10263 10941497 -238.10718 2606344 "Theoretical m/z 238.10738, Mass diff 0 (0.84 ppm), SMILES O=C(OCC)NC=1C=CC(OC)=C(OCC)C=1, Annotation [C12H17NO4-H]+, Rule of HR True" -267.14624 73925880 "Theoretical m/z 267.146516, Mass diff 0 (1.03 ppm), SMILES O=C(OC(C)C)NC=1C=CC(OCC)=C(OCC)C=1, Annotation [C14H21NO4]+, Rule of HR False" -268.1496 10954290 - -NAME: Diflubenzuron -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1298.9 -PRECURSORMZ: 158.03662 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H9ClF2N2O2 -INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 11 -88.01186 841664 -93.01351 1108475 "Theoretical m/z 93.013505, Mass diff 0 (0.05 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-3H]+, Rule of HR True" -94.02132 695205 -113.01965 2460390 "Theoretical m/z 113.019733, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" -114.02753 1762400 -141.01456 68786584 "Theoretical m/z 141.014652, Mass diff 0 (0.65 ppm), SMILES O=CC=1C(F)=CC=CC=1(F), Annotation [C7H4F2O-H]+, Rule of HR True" -141.02559 10413919 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" -142.0179 5107510 -142.02905 689893 -157.03334 10140829 "Theoretical m/z 157.033372, Mass diff 0 (0.2 ppm), SMILES O=C(N)C=1C(F)=CC=CC=1(F), Annotation [C7H5F2NO]+, Rule of HR False" -158.03662 757438 - -NAME: Fenobucarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1582 -PRECURSORMZ: 176.0831 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H17NO2 -INCHIKEY: DIRFUJHNVNOBMY-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)C1=CC=CC=C1OC(=O)NC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 15 -77.03851 12413588 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 2770657 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05418 27233766 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05753 2408918 -93.06984 23636872 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.07318 2415164 -103.05415 11250270 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -107.04906 13986535 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05415 3995070 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04916 2507454 "Theoretical m/z 119.049142, Mass diff 0 (0.15 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06467 219477808 "Theoretical m/z 121.064792, Mass diff 0 (1.01 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" -122.06789 19132906 -135.08028 2299688 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -150.10379 34745016 -151.10715 3701689 - -NAME: Dioxacarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1872.8 -PRECURSORMZ: 199.16904 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H13NO4 -INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N -INCHI: -SMILES: CNC(=O)OC1=CC=CC=C1C2OCCO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 28 -71.08548 895415 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -73.02837 5156798 "Theoretical m/z 73.028408, Mass diff 0 (0.52 ppm), SMILES O1COCC1, Annotation [C3H6O2-H]+, Rule of HR True" -76.03072 1214276 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.03852 3093192 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04636 1087939 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05418 1180550 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -85.10112 1315713 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.04404 684152 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -91.05419 1105777 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.02561 2237749 "Theoretical m/z 92.025664, Mass diff 0 (0.58 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-2H]+, Rule of HR False" -93.03347 1386509 "Theoretical m/z 93.033489, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -94.04128 4104931 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -95.08548 823342 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -104.0256 3619733 "Theoretical m/z 104.025669, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-4H]+, Rule of HR False" -105.03346 2695674 "Theoretical m/z 105.033494, Mass diff 0 (0.33 ppm), SMILES OC1=CC=CC=C1C, Annotation [C7H8O-3H]+, Rule of HR True" -107.04908 4141914 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -120.02057 2257838 "Theoretical m/z 120.020583, Mass diff 0 (0.11 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-2H]+, Rule of HR False" -121.0283 55113548 "Theoretical m/z 121.028408, Mass diff 0 (0.89 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2-H]+, Rule of HR True" -122.03603 13049357 "Theoretical m/z 122.036233, Mass diff 0 (1.66 ppm), SMILES O=COC1=CC=CC=C1, Annotation [C7H6O2]+, Rule of HR False" -123.03946 1459704 -135.04392 2120256 "Theoretical m/z 135.044056, Mass diff 0 (1 ppm), SMILES O=COC1=CC=CC=C1C, Annotation [C8H8O2-H]+, Rule of HR True" -148.05171 1267145 "Theoretical m/z 148.051886, Mass diff 0 (1.19 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-2H]+, Rule of HR False" -149.05963 13398262 "Theoretical m/z 149.059711, Mass diff 0 (0.54 ppm), SMILES O1CCOC1C=2C=CC=CC=2, Annotation [C9H10O2-H]+, Rule of HR True" -150.06299 1092220 -163.06265 574004 "Theoretical m/z 163.062781, Mass diff 0 (0.8 ppm), SMILES O=C(OC1=CC=CC=C1C)NC, Annotation [C9H11NO2-2H]+, Rule of HR False" -165.05456 49838276 "Theoretical m/z 165.054626, Mass diff 0 (-0.4 ppm), SMILES COC1=C(OC)C=C(C=C1)[C+]=O, Annotation [C9H9O3]+, Rule of HR True" -166.06229 17349064 "Theoretical m/z 166.06244, Mass diff 0 (0.9 ppm), SMILES OC1=CC=CC=C1C2OCCO2, Annotation [C9H10O3]+, Rule of HR False" -167.06552 1508898 - -NAME: Promecarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1652.7 -PRECURSORMZ: 195.117 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H17NO2 -INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=CC(=C1)OC(=O)NC)C(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 20 -77.03855 5389458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 4090008 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05421 21675608 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -103.0542 2566290 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06989 10299226 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04911 5100890 "Theoretical m/z 107.049141, Mass diff 0 (-0.29 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.0855 27567084 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -108.08883 3353966 -115.0542 12342703 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.0575 2082300 -117.06982 7053990 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08553 1834687 "Theoretical m/z 119.085529, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -121.06476 6581492 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -122.07254 13670228 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" -133.0648 4368926 "Theoretical m/z 133.064798, Mass diff 0 (0.02 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -135.08032 165909760 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES OC1=CC=CC(=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 15962610 -149.09615 1761594 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES OC1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10387 89620784 -151.10716 8557540 - -NAME: Fenoxycarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2487.8 -PRECURSORMZ: 301.13068 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO4 -INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 37 -70.07765 1755769 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08546 2658790 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.0385 11057577 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04635 2880218 "Theoretical m/z 78.046403, Mass diff 0 (0.68 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.06983 2285834 "Theoretical m/z 81.069878, Mass diff 0 (-0.59 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10111 4362068 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -88.03922 140718160 "Theoretical m/z 88.039307, Mass diff 0 (-0.98 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" -89.04253 5962824 -91.05415 2521729 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -99.11673 1655671 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -109.02835 2983939 "Theoretical m/z 109.028408, Mass diff 0 (0.53 ppm), SMILES OC1=CC=C(O)C=C1, Annotation [C6H6O2-H]+, Rule of HR True" -109.10112 3025634 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05416 17305354 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.07047 96486752 "Theoretical m/z 116.070606, Mass diff 0 (1.17 ppm), SMILES O=C(OCC)NCC, Annotation [C5H11NO2-H]+, Rule of HR True" -117.07376 5564396 -120.04428 1720574 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" -128.0619 7984453 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 15824509 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07754 3271760 -131.04901 2605722 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -135.0677 2265663 "Theoretical m/z 135.067862, Mass diff 0 (1.2 ppm), SMILES O(C1=CC=CC=C1)CCN, Annotation [C8H11NO-2H]+, Rule of HR False" -135.11665 2562884 "Theoretical m/z 135.116821, Mass diff 0 (-1.27 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -139.05406 2998958 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06969 7595348 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -155.06024 1440407 -157.06468 10109855 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07246 13152171 -159.07585 1627390 -168.05681 2081407 -183.08035 2168386 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -185.05962 8958082 "Theoretical m/z 185.059711, Mass diff 0 (0.49 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" -186.06737 60494452 -187.07071 8388385 -212.08304 2846278 "Theoretical m/z 212.083182, Mass diff 0 (0.67 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCC)C=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -255.08872 22233370 -256.0975 8685383 "Theoretical m/z 256.09682, Mass diff 0.001 (2.65 ppm), SMILES O=CNCCOC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C15H15NO3-H]+, Rule of HR True" -257.10028 1498082 - -NAME: Indoxacarb -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3019.3 -PRECURSORMZ: 527.06891 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H17ClF3N3O7 -INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N -INCHI: -SMILES: COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 141 -68.99461 534984 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -75.0229 801985 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03855 676292 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03384 2076638 "Theoretical m/z 78.034374, Mass diff 0 (0 ppm), Formula C5H4N" -81.01469 394429 "Theoretical m/z 81.015196, Mass diff 0 (0 ppm), Formula C2H3F2O" -83.02916 515358 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -86.0236 1072165 "Theoretical m/z 86.024203, Mass diff 0 (0 ppm), Formula C3H4NO2" -87.02295 768522 "Theoretical m/z 87.022925, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-5H]+, Rule of HR True" -88.03931 1742412 "Theoretical m/z 88.039307, Mass diff 0 (0.04 ppm), SMILES COC(=O)[CH+]N, Annotation [C3H6NO2]+, Rule of HR True" -89.03858 897130 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03382 936743 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -95.08553 1214775 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.1012 738796 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -104.06206 1560146 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -106.02876 3721691 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" -113.03852 3197673 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -114.03384 6353765 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -115.05422 4144096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06202 2039473 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -120.09335 386268 "Theoretical m/z 120.093701, Mass diff 0 (0 ppm), Formula C4H11FN3" -122.06001 662275 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -122.10898 765456 "Theoretical m/z 122.109351, Mass diff 0 (0 ppm), Formula C4H13FN3" -122.99956 5191512 "Theoretical m/z 122.999605, Mass diff 0 (0.36 ppm), SMILES C=1C=C(C=C(C=1)Cl)C, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.99477 998405 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" -124.9966 1806801 "Theoretical m/z 124.996959, Mass diff 0 (0 ppm), Formula C4H4ClF2" -127.05422 1347870 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.062 2388182 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06981 1236987 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07761 969112 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" -131.08553 435741 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.04431 1548395 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" -134.02362 6956070 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" -135.02682 549134 -135.0805 554868 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" -136.00746 3343267 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" -137.01064 442518 -138.00442 1043980 -139.03096 499155 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" -140.04939 387672 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" -141.0699 408175 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.04141 1453788 "Theoretical m/z 142.041665, Mass diff 0 (0 ppm), Formula C5H5FN3O" -146.07266 410766 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -146.99956 548044 "Theoretical m/z 146.999602, Mass diff 0 (0.29 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-5H]+, Rule of HR True" -147.06561 617185 -148.0074 2567959 "Theoretical m/z 148.007427, Mass diff 0 (0.19 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-4H]+, Rule of HR False" -149.01534 16674999 "Theoretical m/z 149.015252, Mass diff 0 (0.59 ppm), SMILES C1=CC2=C(C=C1Cl)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.01051 38160012 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.01256 6002939 -152.00752 11879960 "Theoretical m/z 152.007858, Mass diff 0 (0 ppm), Formula C5H5ClF2N" -152.01564 404650 -153.0108 1365042 -155.0601 546540 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -157.02841 2062293 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" -160.05048 1423102 "Theoretical m/z 160.052429, Mass diff 0.001 (0 ppm), Formula C10H8O2" -162.01048 3318275 "Theoretical m/z 162.010507, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-3H]+, Rule of HR True" -162.02309 434160 "Theoretical m/z 162.023428, Mass diff 0 (0 ppm), Formula C5H6ClFN3" -163.0309 2921033 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -164.02611 6301882 "Theoretical m/z 164.026157, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN-H]+, Rule of HR True" -165.03401 7425025 "Theoretical m/z 165.033982, Mass diff 0 (0.17 ppm), SMILES N=C2C=1C=CC(=CC=1CC2)Cl, Annotation [C9H8ClN]+, Rule of HR False" -166.02318 2415794 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" -166.03754 593597 -167.03108 2200038 -168.02107 507028 -175.02397 1700860 "Theoretical m/z 175.023947, Mass diff 0 (0.13 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-2H]+, Rule of HR False" -176.00235 8018320 "Theoretical m/z 176.002352, Mass diff 0 (0.01 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-6H]+, Rule of HR False" -177.01019 6234392 "Theoretical m/z 177.010177, Mass diff 0 (0.08 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-5H]+, Rule of HR True" -177.99936 3830269 "Theoretical m/z 177.999499, Mass diff 0 (0 ppm), Formula C2H4ClF3N3O" -178.02928 429869 "Theoretical m/z 178.026609, Mass diff -0.003 (0 ppm), Formula C9H6O4" -179.00716 1397919 -179.02582 3824822 "Theoretical m/z 179.025827, Mass diff 0 (0.04 ppm), SMILES O(C)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H11ClO-3H]+, Rule of HR True" -180.0211 1464808 "Theoretical m/z 180.021076, Mass diff 0 (0.13 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(O))Cl, Annotation [C9H8ClNO-H]+, Rule of HR True" -181.02284 598797 -185.07088 1149448 "Theoretical m/z 185.071488, Mass diff 0 (0 ppm), Formula C11H9N2O" -188.03177 949468 "Theoretical m/z 188.032088, Mass diff 0 (0 ppm), Formula C7H8O6" -189.0213 3160180 "Theoretical m/z 189.018784, Mass diff -0.003 (0 ppm), Formula C10H5O4" -190.04738 6207542 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" -191.01846 1926241 -191.03699 572171 "Theoretical m/z 191.034434, Mass diff -0.003 (0 ppm), Formula C10H7O4" -192.02101 2847916 "Theoretical m/z 192.021066, Mass diff 0 (0.29 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-3H]+, Rule of HR True" -193.02902 1624225 "Theoretical m/z 193.028891, Mass diff 0 (0.67 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-2H]+, Rule of HR False" -194.03671 1325734 "Theoretical m/z 194.036716, Mass diff 0 (0.03 ppm), SMILES N=C2C=1C=CC(=CC=1CC2(OC))Cl, Annotation [C10H10ClNO-H]+, Rule of HR True" -195.02081 1074764 "Theoretical m/z 195.02074, Mass diff 0 (0.36 ppm), SMILES O=C(O)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C10H9ClO2-H]+, Rule of HR True" -203.01883 36459584 "Theoretical m/z 203.018866, Mass diff 0 (0.18 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" -204.0221 6095560 -205.01642 2622322 -206.0004 1884560 "Theoretical m/z 206.000329, Mass diff 0 (0.34 ppm), SMILES O=C(O)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C10H8ClNO2-3H]+, Rule of HR True" -207.02081 7563582 "Theoretical m/z 207.02073, Mass diff 0 (0.38 ppm), SMILES O=C(OC)C2CC=1C=CC(=CC=1C2)Cl, Annotation [C11H11ClO2-3H]+, Rule of HR True" -208.02388 1057081 -209.01781 2273758 "Theoretical m/z 209.018089, Mass diff 0 (0 ppm), Formula C8H8ClF2O2" -216.99251 839824 "Theoretical m/z 216.99251, Mass diff 0 (0 ppm), SMILES O=CC2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO2-6H]+, Rule of HR False" -218.04245 27265702 "Theoretical m/z 218.042337, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" -219.03204 9909647 "Theoretical m/z 219.029348, Mass diff -0.003 (0 ppm), Formula C11H7O5" -220.03467 1044615 -221.0291 3906336 "Theoretical m/z 221.029435, Mass diff 0 (1.52 ppm), SMILES O=C(O)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO3]+, Rule of HR False" -221.04759 1588212 "Theoretical m/z 221.048166, Mass diff 0 (0 ppm), Formula C11H10ClN2O" -222.03171 3975402 "Theoretical m/z 222.031635, Mass diff 0 (0.34 ppm), SMILES O=C(OC)C2C(=N)C=1C=CC(=CC=1C2)Cl, Annotation [C11H10ClNO2-H]+, Rule of HR True" -223.01553 2001374 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C2(O)(CC=1C=CC(=CC=1C2)Cl), Annotation [C11H11ClO3-3H]+, Rule of HR True" -224.02862 1370069 "Theoretical m/z 224.028988, Mass diff 0 (0 ppm), Formula C8H9ClF2NO2" -230.99562 1142842 "Theoretical m/z 230.99613, Mass diff 0 (0 ppm), Formula C11H4ClN2O2" -232.00351 13046395 "Theoretical m/z 232.003414, Mass diff 0 (0.41 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2))Cl, Annotation [C11H9ClN2O2-4H]+, Rule of HR False" -233.00546 2611990 -234.00055 3984319 "Theoretical m/z 234.001417, Mass diff 0 (0 ppm), Formula C8H3F3NO4" -235.04509 9967069 "Theoretical m/z 235.045075, Mass diff 0 (0.06 ppm), SMILES O=C(OC)NC1=CC=C(OC(F)(F)F)C=C1, Annotation [C9H8F3NO3]+, Rule of HR False" -236.04768 1775063 -237.04246 755503 -238.02618 751260 "Theoretical m/z 238.026554, Mass diff 0 (1.57 ppm), SMILES O=C(OC)C2(O)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C11H10ClNO3-H]+, Rule of HR True" -245.05328 1847239 -248.0109 1674337 "Theoretical m/z 248.011446, Mass diff 0 (0 ppm), Formula C12H7ClNO3" -248.98862 383979 "Theoretical m/z 248.988994, Mass diff 0 (0 ppm), Formula C5H5ClF3N2O4" -250.02661 655709 "Theoretical m/z 250.026544, Mass diff 0 (0.26 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-3H]+, Rule of HR True" -252.04179 430593 "Theoretical m/z 252.042194, Mass diff 0 (1.6 ppm), SMILES O=C(OC)C2(OC)(C(=N)C=1C=CC(=CC=1C2)Cl), Annotation [C12H12ClNO3-H]+, Rule of HR True" -259.99835 943565 "Theoretical m/z 259.998333, Mass diff 0 (0.06 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-4H]+, Rule of HR False" -261.04822 1063463 "Theoretical m/z 261.048145, Mass diff 0 (0.29 ppm), SMILES O=CN(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O3-H]+, Rule of HR True" -261.99545 611612 "Theoretical m/z 261.996332, Mass diff 0 (0 ppm), Formula C9H3F3NO5" -262.03207 396742 "Theoretical m/z 262.032184, Mass diff 0 (0.44 ppm), SMILES O=CN(C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H8F3NO4-H]+, Rule of HR True" -263.02188 2271992 "Theoretical m/z 263.021808, Mass diff 0 (0.27 ppm), SMILES O=CN2N=C3C=1C=CC(=CC=1CC3(OC2)(C=O))Cl, Annotation [C12H9ClN2O3-H]+, Rule of HR True" -264.02966 15966383 "Theoretical m/z 264.029608, Mass diff 0 (0.2 ppm), SMILES O=C(OC)C23(OCNN=C3(C=1C=CC(=CC=1C2)Cl)), Annotation [C12H11ClN2O3-2H]+, Rule of HR False" -265.01987 714166 "Theoretical m/z 265.020294, Mass diff 0 (0 ppm), Formula C6H9ClF3N2O4" -265.03754 3392924 -266.0267 4981454 "Theoretical m/z 266.027632, Mass diff 0 (0 ppm), Formula C9H7F3NO5" -266.99908 783587 "Theoretical m/z 266.999559, Mass diff 0 (0 ppm), Formula C5H7ClF3N2O5" -278.06351 779103 "Theoretical m/z 278.064017, Mass diff 0 (0 ppm), Formula C11H11F3NO4" -279.05914 1286307 "Theoretical m/z 279.058729, Mass diff 0 (1.47 ppm), SMILES O=C(OC)N(C(=O)N)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C10H9F3N2O4+H]+, Rule of HR True" -289.04303 4372278 "Theoretical m/z 289.043084, Mass diff 0 (0.19 ppm), SMILES O=C(OC)N(C(=O)NC)C1=CC=C(OC(F)(F)F)C=C1, Annotation [C11H11F3N2O4-3H]+, Rule of HR True" -290.04575 493354 -321.0693 4941843 "Theoretical m/z 321.069831, Mass diff 0 (0 ppm), Formula C12H12F3N2O5" -322.07318 588946 -357.04806 474871 "Theoretical m/z 357.048702, Mass diff 0 (0 ppm), Formula C18H8F3N2O3" -366.03793 3767676 "Theoretical m/z 366.038054, Mass diff 0 (0 ppm), Formula C16H13ClNO7" -367.04187 717367 -368.03458 1121896 -424.04294 459488 "Theoretical m/z 424.043282, Mass diff 0 (0 ppm), Formula C22H9F3NO5" -468.05713 2012242 "Theoretical m/z 468.056873, Mass diff 0 (0.55 ppm), SMILES O=C(OC)C23(OCN(N=C3(C=1C=CC(=CC=1C2)Cl))C(=O)NC4=CC=C(OC(F)(F)F)C=C4), Annotation [C20H15ClF3N3O5-H]+, Rule of HR True" -469.06088 421565 -470.05493 611706 "Theoretical m/z 470.055516, Mass diff 0 (0 ppm), Formula C22H14ClFN3O6" -499.07523 4223521 -500.07913 956473 -501.0719 1360289 -527.06891 2237542 "Theoretical m/z 527.070179, Mass diff 0.001 (2.41 ppm), SMILES O=C(OC)N(C(=O)N2N=CC=1C=CC(=CC=1CC(OC2)C(=O)OC)Cl)C3=CC=C(OC(F)(F)F)C=C3, Annotation [C22H18ClF3N3O7-H]+, Rule of HR True" -528.07196 522505 -529.06592 697506 - -NAME: Iprovalicarb isomer 1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2168.3 -PRECURSORMZ: 320.98038 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H28N2O3 -INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -72.08074 14519205 "Theoretical m/z 72.080772, Mass diff 0 (-0.45 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -73.08411 697146 -77.03855 1837176 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04641 742947 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05423 695481 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05422 14242220 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05756 1252655 -93.06991 2146614 "Theoretical m/z 93.069876, Mass diff 0 (0.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -98.06003 28330892 "Theoretical m/z 98.060037, Mass diff 0 (0.07 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" -99.06335 1647170 -102.04642 772286 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.0542 1188774 "Theoretical m/z 103.054223, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" -104.06201 1082611 "Theoretical m/z 104.062048, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06988 815744 "Theoretical m/z 105.069873, Mass diff 0 (0.06 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" -114.12777 1750228 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" -115.05428 5741236 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -115.08665 743835 "Theoretical m/z 115.086589, Mass diff 0 (0.53 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" -116.07058 63979284 "Theoretical m/z 116.070606, Mass diff 0 (0.22 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" -117.06981 14891238 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.06505 5768904 -119.08548 32577108 "Theoretical m/z 119.085529, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" -120.08071 8414821 "Theoretical m/z 120.080776, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" -133.08855 778963 "Theoretical m/z 133.088599, Mass diff 0 (0.37 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" -134.09634 64237244 "Theoretical m/z 134.096424, Mass diff 0 (0.62 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" -135.09962 6608832 -143.08147 1694330 "Theoretical m/z 143.081501, Mass diff 0 (0.21 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" -144.06549 743789 "Theoretical m/z 144.065525, Mass diff 0 (0.24 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" -146.05998 3150845 "Theoretical m/z 146.060037, Mass diff 0 (0.39 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -158.11757 6384783 "Theoretical m/z 158.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" -159.12086 866015 -160.07564 925321 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" -174.09135 1944117 "Theoretical m/z 174.091333, Mass diff 0 (0.1 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -202.12257 1851965 "Theoretical m/z 202.122644, Mass diff 0 (0.37 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" -217.14609 684693 - -NAME: Ametryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1892 -PRECURSORMZ: 227.1199 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H17N5S -INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -68.02433 9808235 "Theoretical m/z 68.024322, Mass diff 0 (0.12 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.0447 4078254 "Theoretical m/z 69.044725, Mass diff 0 (0.36 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -71.06036 3759593 "Theoretical m/z 71.060375, Mass diff 0 (0.21 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" -74.00588 3833089 "Theoretical m/z 74.005893, Mass diff 0 (0.18 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -84.9855 5145961 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -85.10119 1885945 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -93.01962 2618563 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -94.04 6076424 "Theoretical m/z 94.039969, Mass diff 0 (0.32 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-5H]+, Rule of HR True" -95.03523 1799436 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" -95.08554 1709399 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.05562 9752288 "Theoretical m/z 96.05562, Mass diff 0 (0 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.07609 2119226 "Theoretical m/z 97.076021, Mass diff 0 (0.72 ppm), SMILES N(=CNC(C)C)C, Annotation [C5H12N2-3H]+, Rule of HR True" -97.1012 1281999 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.53622 6570441 -99.00115 3492720 "Theoretical m/z 99.001146, Mass diff 0 (0.04 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00895 2233796 -102.01203 1403994 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -110.0713 3731134 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.05395 9167422 -112.06174 1730160 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" -116.0277 2250302 "Theoretical m/z 116.027691, Mass diff 0 (0.08 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -117.04807 6287110 "Theoretical m/z 117.048092, Mass diff 0 (0.18 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-H]+, Rule of HR True" -122.07124 10020911 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" -123.06644 3065939 "Theoretical m/z 123.066524, Mass diff 0 (0.68 ppm), SMILES N1=CN=C(N=C1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" -127.00727 2391524 "Theoretical m/z 127.007293, Mass diff 0 (0.18 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -128.02766 4312759 "Theoretical m/z 128.027693, Mass diff 0 (0.26 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -136.08691 1872683 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" -137.08215 2509885 "Theoretical m/z 137.082172, Mass diff 0 (0.16 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" -138.07742 7687838 "Theoretical m/z 138.077427, Mass diff 0 (0.05 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08522 3917580 -140.09297 1770742 "Theoretical m/z 140.093077, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" -141.02287 1683334 "Theoretical m/z 141.022937, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04338 6155572 "Theoretical m/z 142.043344, Mass diff 0 (0.25 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-3H]+, Rule of HR True" -144.05907 1841127 "Theoretical m/z 144.058994, Mass diff 0 (0.53 ppm), SMILES N=C(N=CSC)NCC, Annotation [C5H11N3S-H]+, Rule of HR True" -152.02768 2076616 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" -152.09306 8828590 "Theoretical m/z 152.093067, Mass diff 0 (0.04 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -153.02289 1943011 "Theoretical m/z 153.022943, Mass diff 0 (0.35 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-3H]+, Rule of HR True" -153.1134 1270656 "Theoretical m/z 153.113473, Mass diff 0 (0.48 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-3H]+, Rule of HR True" -155.03853 17006082 "Theoretical m/z 155.038593, Mass diff 0 (0.41 ppm), SMILES N=1C=NC(=NC=1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" -156.03374 6285249 "Theoretical m/z 156.033847, Mass diff 0 (0.69 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.04167 6153612 -166.10879 2167673 "Theoretical m/z 166.108722, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5-H]+, Rule of HR True" -168.088 1748061 "Theoretical m/z 168.084695, Mass diff -0.004 (0 ppm), Formula C9H14NS" -169.05429 7990112 "Theoretical m/z 169.054248, Mass diff 0 (0.25 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04948 50233000 "Theoretical m/z 170.049488, Mass diff 0 (0.05 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.06981 10662595 "Theoretical m/z 171.069899, Mass diff 0 (0.52 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" -172.04526 2664676 -181.13219 2167730 -182.04959 1668567 "Theoretical m/z 182.049493, Mass diff 0 (0.53 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -184.06522 25295068 "Theoretical m/z 184.065143, Mass diff 0 (0.42 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.07297 40896188 -186.07631 4035499 -187.06874 1815347 -194.14006 2668936 "Theoretical m/z 194.140571, Mass diff 0 (0 ppm), Formula C9H16N5" -196.06517 1701454 "Theoretical m/z 196.065133, Mass diff 0 (0.19 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" -199.08858 3224344 -210.08073 2327735 "Theoretical m/z 210.081341, Mass diff 0 (0 ppm), Formula C8H12N5S" -212.09642 86638008 "Theoretical m/z 212.096439, Mass diff 0 (0.09 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-H]+, Rule of HR True" -213.09966 7856254 -214.09215 4013275 -224.15065 1275124 -226.11214 9716749 "Theoretical m/z 226.112642, Mass diff 0 (0 ppm), Formula C9H16N5S" -227.11986 118700784 "Theoretical m/z 227.11992, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S]+, Rule of HR False" -228.12334 13148933 -229.11568 5594496 - -NAME: Azoxystrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3076.1 -PRECURSORMZ: 403.11612 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C22H17N3O5 -INCHIKEY: WFDXOXNFNRHQEC-GHRIWEEISA-N -INCHI: -SMILES: COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -75.02294 2466661 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 2049972 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -83.08547 1249187 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -89.03854 2287948 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.0464 924740 "Theoretical m/z 90.046401, Mass diff 0 (0.01 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -95.0855 1271423 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -102.03373 1162158 "Theoretical m/z 102.033825, Mass diff 0 (0.93 ppm), SMILES N#CC=1C=CC=CC=1, Annotation [C7H5N-H]+, Rule of HR True" -103.05418 1010422 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06196 932925 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06987 978842 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -114.03381 1308682 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -115.0542 907024 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04939 1027203 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -128.04935 1014312 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -129.04462 2786119 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.03984 2875410 -133.02832 2291071 "Theoretical m/z 133.028954, Mass diff 0 (0 ppm), Formula C8H5O2" -133.10109 2413037 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" -144.04436 1735877 "Theoretical m/z 144.044391, Mass diff 0 (0.22 ppm), SMILES N#CC1=CC=CC=C1(OC=C), Annotation [C9H7NO-H]+, Rule of HR True" -145.02834 2750068 "Theoretical m/z 145.028954, Mass diff 0 (0 ppm), Formula C9H5O2" -147.04398 1037474 "Theoretical m/z 147.044061, Mass diff 0 (0.55 ppm), SMILES OC1=CC=CC=C1(C=COC), Annotation [C9H10O2-3H]+, Rule of HR True" -147.11668 1044047 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -156.04422 1568908 "Theoretical m/z 156.044397, Mass diff 0 (1.13 ppm), SMILES N#CC1=CC=CC=C1(OC=CC), Annotation [C10H9NO-3H]+, Rule of HR True" -171.05507 900727 "Theoretical m/z 171.055286, Mass diff 0 (1.26 ppm), SMILES N2=CN=C(OC=1C=CC=CC=1)C=C2, Annotation [C10H8N2O-H]+, Rule of HR True" -172.03918 7931940 "Theoretical m/z 172.039306, Mass diff 0 (0.73 ppm), SMILES N=COC1=CC=CC=C1(C=COC), Annotation [C10H11NO2-5H]+, Rule of HR True" -173.04269 970708 -176.04671 1090601 "Theoretical m/z 176.04679, Mass diff 0 (0.45 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC=1, Annotation [C10H10O3-2H]+, Rule of HR False" -187.05011 1025108 "Theoretical m/z 187.050205, Mass diff 0 (0.51 ppm), SMILES OC=2N=CN=C(OC=1C=CC=CC=1)C=2, Annotation [C10H8N2O2-H]+, Rule of HR True" -191.07014 4876508 "Theoretical m/z 191.07027, Mass diff 0 (0.68 ppm), SMILES O=C(OC)C(=COC)C=1C=CC=CC=1, Annotation [C11H12O3-H]+, Rule of HR True" -195.05528 904446 "Theoretical m/z 195.055838, Mass diff 0 (0 ppm), Formula C12H7N2O" -200.03412 1194517 "Theoretical m/z 200.034225, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-5H]+, Rule of HR True" -201.04196 973990 "Theoretical m/z 201.04205, Mass diff 0 (0.45 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=N), Annotation [C11H11NO3-4H]+, Rule of HR False" -210.04224 1336629 "Theoretical m/z 210.040247, Mass diff -0.003 (0 ppm), Formula C9H8NO5" -216.06543 1954735 "Theoretical m/z 216.065515, Mass diff 0 (0.39 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC(=N)C), Annotation [C12H13NO3-3H]+, Rule of HR True" -229.06074 3743143 "Theoretical m/z 229.060769, Mass diff 0 (0.13 ppm), SMILES O=CC(=COC)C1=CC=CC=C1(OC=NC=N), Annotation [C12H12N2O3-3H]+, Rule of HR True" -253.06059 3674686 "Theoretical m/z 253.060754, Mass diff 0 (0.65 ppm), SMILES O=CC(=COC)C2=CC=CC=C2(OC1=NC=NC=C1), Annotation [C14H12N2O3-3H]+, Rule of HR True" -272.0817 890855 -273.06576 2007506 "Theoretical m/z 273.065856, Mass diff 0 (0.35 ppm), SMILES N#CC2=CC=CC=C2(OC(N=C)=CCOC=1C=CC=CC=1), Annotation [C17H14N2O2-5H]+, Rule of HR True" -288.07666 1016603 "Theoretical m/z 288.07674, Mass diff 0 (0.28 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC=1C=CC=CC=1)C=2), Annotation [C17H11N3O2-H]+, Rule of HR True" -300.07663 7335414 "Theoretical m/z 300.076745, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C)C=2), Annotation [C18H13N3O2-3H]+, Rule of HR True" -301.0853 4271009 -312.07681 1148153 "Theoretical m/z 312.076745, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-3H]+, Rule of HR True" -314.0921 2453426 "Theoretical m/z 314.092395, Mass diff 0 (0.94 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=C))C=2), Annotation [C19H13N3O2-H]+, Rule of HR True" -328.07147 7575222 "Theoretical m/z 328.071679, Mass diff 0 (0.64 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC=O)C=2), Annotation [C19H13N3O3-3H]+, Rule of HR True" -329.07947 4181228 -330.08286 3101242 -340.07129 858711 "Theoretical m/z 340.071679, Mass diff 0 (1.15 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=C)C=O)C=2), Annotation [C20H13N3O3-3H]+, Rule of HR True" -344.1029 82633208 "Theoretical m/z 344.102955, Mass diff 0 (0.16 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1(C=COC))C=2), Annotation [C20H15N3O3-H]+, Rule of HR True" -345.10632 24169088 -346.10928 3387674 -356.06644 1764249 "Theoretical m/z 356.066583, Mass diff 0 (0.4 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=CO)C=2), Annotation [C20H13N3O4-3H]+, Rule of HR True" -359.09009 1066460 "Theoretical m/z 359.090064, Mass diff 0 (0.07 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-2H]+, Rule of HR False" -360.09766 10727462 "Theoretical m/z 360.097889, Mass diff 0 (0.63 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1CC(=O)OC)C=2), Annotation [C20H15N3O4-H]+, Rule of HR True" -361.10132 2342812 -372.09781 9837391 "Theoretical m/z 372.097889, Mass diff 0 (0.21 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(C=O)=COC)C=2), Annotation [C21H15N3O4-H]+, Rule of HR True" -373.10117 2189120 -388.09259 21474178 "Theoretical m/z 388.092792, Mass diff 0 (0.52 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)O)C=2), Annotation [C21H15N3O5-H]+, Rule of HR True" -389.0961 4750262 -403.11612 1865863 "Theoretical m/z 403.116273, Mass diff 0 (0.38 ppm), SMILES N#CC3=CC=CC=C3(OC=2N=CN=C(OC1=CC=CC=C1C(=COC)C(=O)OC)C=2), Annotation [C22H17N3O5]+, Rule of HR False" - NAME: Benalaxyl SCANNUMBER: -1 RETENTIONTIME: -1 @@ -24345,546 +9241,6 @@ 333.00571 93260048 334.00922 12213344 -NAME: Carbetamide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2009.3 -PRECURSORMZ: 236.11537 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H16N2O3 -INCHIKEY: AMRQXHFXNZFDCH-UHFFFAOYSA-N -INCHI: -SMILES: CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 16 -71.08548 423636 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.08071 1121773 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -74.05999 560945 "Theoretical m/z 74.060041, Mass diff 0 (0.69 ppm), SMILES O=CNCC, Annotation [C3H7NO+H]+, Rule of HR True" -77.03852 1769406 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04163 4604632 "Theoretical m/z 91.041647, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04943 3792902 "Theoretical m/z 92.049472, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -93.05727 10387390 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" -94.06061 726705 -106.06508 1088479 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" -119.03651 36487572 -120.04418 8339605 "Theoretical m/z 120.044391, Mass diff 0 (1.76 ppm), SMILES O=CNC1=CC=CC=C1, Annotation [C7H7NO-H]+, Rule of HR True" -121.06462 1033952 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -132.04425 397155 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" -137.04704 503329 -165.07835 913559 "Theoretical m/z 165.078431, Mass diff 0 (0.49 ppm), SMILES O=C(OCC)NC1=CC=CC=C1, Annotation [C9H11NO2]+, Rule of HR False" -236.11537 863660 "Theoretical m/z 236.11554, Mass diff 0 (0.72 ppm), SMILES O=C(OC(C(=O)NCC)C)NC1=CC=CC=C1, Annotation [C12H16N2O3]+, Rule of HR False" - -NAME: Carfentrazone-ethyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2335.6 -PRECURSORMZ: 411.03686 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H14Cl2F3N3O3 -INCHIKEY: MLKCGVHIFJBRCD-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 83 -92.03083 2989349 "Theoretical m/z 92.030633, Mass diff 0 (2.14 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -100.0184 2880284 -107.0294 7356293 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" -108.02464 2271625 -114.03411 2044626 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -120.03726 4677524 "Theoretical m/z 120.036783, Mass diff 0 (3.98 ppm), SMILES FC(F)NC(=NN)C, Annotation [C3H7F2N3-3H]+, Rule of HR True" -121.03249 2838956 -132.02472 6766765 "Theoretical m/z 132.024952, Mass diff 0 (0 ppm), Formula C8H3FN" -133.0325 5751414 "Theoretical m/z 133.030097, Mass diff -0.003 (0 ppm), Formula C5H6FO3" -134.04034 20300992 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" -135.0437 3240649 -140.99048 5464409 "Theoretical m/z 140.990182, Mass diff 0 (2.11 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-3H]+, Rule of HR True" -141.98579 2634195 "Theoretical m/z 141.985437, Mass diff 0 (2.49 ppm), SMILES FC=1C=C(C=CC=1(N))Cl, Annotation [C6H5ClFN-3H]+, Rule of HR True" -143.00621 4396816 "Theoretical m/z 143.005832, Mass diff 0 (2.64 ppm), SMILES FC1=CC=C(C(=C1)Cl)C, Annotation [C7H6ClF-H]+, Rule of HR True" -146.05295 1797738 "Theoretical m/z 146.052979, Mass diff -0.001 (0 ppm), Formula C5H6F2N3" -148.03087 3884962 -149.0031 2127424 "Theoretical m/z 149.003883, Mass diff 0 (0 ppm), Formula C8H2FO2" -150.03536 2391859 "Theoretical m/z 150.035517, Mass diff 0 (0 ppm), Formula C8H5FNO" -151.01921 1999321 "Theoretical m/z 151.019533, Mass diff 0 (0 ppm), Formula C8H4FO2" -153.9984 2180890 "Theoretical m/z 153.998356, Mass diff -0.001 (0 ppm), Formula C3H3ClF2N3" -156.00136 3683077 "Theoretical m/z 156.001077, Mass diff 0 (1.81 ppm), SMILES FC=1C=C(C(=CC=1(N))C)Cl, Annotation [C7H7ClFN-3H]+, Rule of HR True" -157.99846 2304854 "Theoretical m/z 157.999051, Mass diff 0 (0 ppm), Formula C7N3O2" -168.00153 11854331 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" -169.00922 7277784 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" -169.9985 5966918 "Theoretical m/z 169.999051, Mass diff 0 (0 ppm), Formula C8N3O2" -171.00629 4450250 "Theoretical m/z 171.005774, Mass diff -0.001 (0 ppm), Formula C8H2F3O" -183.99648 2842007 "Theoretical m/z 183.995996, Mass diff 0 (2.63 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" -186.0121 2117884 "Theoretical m/z 186.011646, Mass diff 0 (2.44 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" -194.9886 1847610 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" -195.99648 2907305 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" -197.00421 3954684 "Theoretical m/z 197.004857, Mass diff 0 (0 ppm), Formula C6H8Cl2FN2" -211.00743 1882578 "Theoretical m/z 211.006891, Mass diff 0.001 (2.56 ppm), SMILES O=CN(N=CC)C=1C=CC(=CC=1(F))Cl, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" -220.99178 1833613 -222.98349 2975696 "Theoretical m/z 222.984121, Mass diff 0 (0 ppm), Formula C7H6Cl2FN2O" -233.0163 1853116 "Theoretical m/z 233.016946, Mass diff 0 (0 ppm), Formula C13H7ClFO" -234.02422 2180042 "Theoretical m/z 234.024571, Mass diff 0 (0 ppm), Formula C8H7ClF2N3O" -240.03397 7686234 "Theoretical m/z 240.033451, Mass diff 0.001 (2.16 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)C)C, Annotation [C10H9ClFN3O-H]+, Rule of HR True" -240.99802 6146740 "Theoretical m/z 240.998709, Mass diff 0 (0 ppm), Formula C12H8Cl2F" -242.03098 3447396 "Theoretical m/z 242.031486, Mass diff 0 (0 ppm), Formula C9H12Cl2F2N" -242.99516 2353624 -252.03424 2224340 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" -254.04965 4296016 -262.01852 5180725 "Theoretical m/z 262.019616, Mass diff 0.001 (4.18 ppm), SMILES FC=1C=C(C(=CC=1(N))CC(COCC)Cl)Cl, Annotation [C11H14Cl2FNO-3H]+, Rule of HR True" -268.99286 3077011 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" -272.04721 4687647 "Theoretical m/z 272.04842, Mass diff 0.001 (4.45 ppm), SMILES O=CNC=1C=C(C(=CC=1(F))Cl)CCC(=O)OCC, Annotation [C12H13ClFNO3-H]+, Rule of HR True" -280.02911 3772010 "Theoretical m/z 280.030195, Mass diff 0.001 (3.88 ppm), SMILES O=C(OCC)C(CC1=CC(N)=C(F)C=C1Cl)Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" -282.0253 2701175 -284.04031 2546471 -288.01071 2058602 "Theoretical m/z 288.01012, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C=2C=C(C(=CC=2(F))Cl)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" -290.03091 53820300 "Theoretical m/z 290.030262, Mass diff 0.001 (2.24 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" -291.03452 5961073 -292.02795 19981580 -293.03131 2331669 -302.03116 7990076 "Theoretical m/z 302.030237, Mass diff 0.001 (3.06 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" -303.03906 9509821 "Theoretical m/z 303.038062, Mass diff 0.001 (3.29 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(=CC=2(F))Cl)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" -304.04721 7238344 -305.03616 3531345 "Theoretical m/z 305.032295, Mass diff -0.004 (0 ppm), Formula C11H14Cl2F3O2" -306.04404 2830982 -310.01971 97518968 "Theoretical m/z 310.020173, Mass diff 0 (0 ppm), Formula C15H11Cl2FNO" -311.0231 13170702 -312.05963 172367152 "Theoretical m/z 312.060288, Mass diff 0 (0 ppm), Formula C15H13ClF2NO2" -313.0632 23141854 -314.06525 2795640 -330.02597 86525896 "Theoretical m/z 330.025171, Mass diff 0.001 (2.42 ppm), SMILES O=CCCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O2-3H]+, Rule of HR True" -331.02948 11676124 -332.02289 26262102 -333.0264 3721159 -340.09131 77820152 "Theoretical m/z 340.090356, Mass diff 0.001 (2.8 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-3H]+, Rule of HR True" -341.09482 12365507 -342.1069 2955619 "Theoretical m/z 342.106006, Mass diff 0.001 (2.61 ppm), SMILES O=C(OCC)CCC=1C=CC(F)=C(C=1)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H16F3N3O3-H]+, Rule of HR True" -345.99649 7844934 "Theoretical m/z 345.99563, Mass diff 0.001 (2.49 ppm), SMILES O=CC(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" -348.03662 17396120 "Theoretical m/z 348.035724, Mass diff 0.001 (2.57 ppm), SMILES O=C(O)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C13H11ClF3N3O3-H]+, Rule of HR True" -349.03992 2433583 -350.03354 4801747 -366.00275 3137490 "Theoretical m/z 366.00185, Mass diff 0.001 (2.46 ppm), SMILES O=CC(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C13H10Cl2F3N3O2-H]+, Rule of HR True" -368 1942974 -375.06021 12855928 -376.06799 34141896 "Theoretical m/z 376.067035, Mass diff 0.001 (2.54 ppm), SMILES O=C(OCC)CCC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C, Annotation [C15H15ClF3N3O3-H]+, Rule of HR True" -377.07153 9142426 -378.06482 10322802 -392.03836 2315317 "Theoretical m/z 392.037494, Mass diff 0.001 (2.21 ppm), SMILES O=C(OCC)C(CC1=CC(=CC=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H15Cl2F2N3O3-H]+, Rule of HR True" -411.03686 7314684 "Theoretical m/z 411.035889, Mass diff 0.001 (2.36 ppm), SMILES O=C(OCC)C(CC1=CC(=C(F)C=C1Cl)N2N=C(N(C2(=O))C(F)F)C)Cl, Annotation [C15H14Cl2F3N3O3]+, Rule of HR False" -413.03375 4684688 - -NAME: Fenhexamid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2416.6 -PRECURSORMZ: 301.06299 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H17Cl2NO2 -INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -67.05418 315712 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.06982 1262124 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -78.04639 365633 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 204412 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.01305 309238 "Theoretical m/z 80.013639, Mass diff 0 (0 ppm), Formula C4H2NO" -81.06986 479257 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08547 566239 "Theoretical m/z 83.085529, Mass diff 0 (0.71 ppm), SMILES C1CCCCC1, Annotation [C6H12-H]+, Rule of HR True" -84.98392 190844 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -86.9632 132537 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" -95.0855 190292 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10114 12747316 "Theoretical m/z 97.101177, Mass diff 0 (0.38 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" -98.10448 973926 -111.11678 283649 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -111.99484 169272 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" -113.00259 953304 "Theoretical m/z 113.00274, Mass diff 0 (0 ppm), Formula C8HO" -114.01045 184618 "Theoretical m/z 114.011052, Mass diff 0 (0 ppm), Formula C5H5ClN" -114.05494 196644 "Theoretical m/z 114.055503, Mass diff 0 (0 ppm), Formula C5H8NO2" -114.06747 175104 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.99965 383057 -115.05417 257880 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -131.08545 144666 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -140.99748 213133 "Theoretical m/z 140.997595, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO-2H]+, Rule of HR False" -143.01329 156905 "Theoretical m/z 143.013245, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC(N)=C(C=1)Cl, Annotation [C6H6ClNO]+, Rule of HR False" -147.08028 133592 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -147.97139 486390 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" -149.02322 131728 -149.96851 347678 -175.9664 820653 "Theoretical m/z 175.966449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO-H]+, Rule of HR True" -176.9742 9400059 "Theoretical m/z 176.974274, Mass diff 0 (0.42 ppm), SMILES OC=1C=CC(N)=C(C=1Cl)Cl, Annotation [C6H5Cl2NO]+, Rule of HR False" -177.97751 1200199 -178.97119 6204536 "Theoretical m/z 178.968853, Mass diff -0.003 (0 ppm), Formula C12Cl" -179.97453 464452 -180.96822 983550 -202.95342 140610 -210.03159 138444 "Theoretical m/z 210.03164, Mass diff 0 (0.24 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C(C)C, Annotation [C10H12ClNO2-3H]+, Rule of HR True" -246.00815 240787 "Theoretical m/z 246.008304, Mass diff 0 (0.63 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C(C)C, Annotation [C10H11Cl2NO2-H]+, Rule of HR True" -248.00539 215701 "Theoretical m/z 248.00338, Mass diff -0.003 (0 ppm), Formula C13H8Cl2N" -265.08597 156099 -266.09409 5561026 "Theoretical m/z 266.094226, Mass diff 0 (0.51 ppm), SMILES O=C(NC=1C=CC(O)=CC=1Cl)C2(C)(CCCCC2), Annotation [C14H18ClNO2-H]+, Rule of HR True" -267.09729 854587 -268.09103 1699304 -269.09451 212357 -301.06299 2102136 "Theoretical m/z 301.063081, Mass diff 0 (0.3 ppm), SMILES O=C(NC=1C=CC(O)=C(C=1Cl)Cl)C2(C)(CCCCC2), Annotation [C14H17Cl2NO2]+, Rule of HR False" -302.06625 296305 -303.05997 1279968 -305.0571 217502 -337.25253 208277 - -NAME: Flutolanil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2130 -PRECURSORMZ: 323.11285 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H16F3NO2 -INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -95.02916 5222054 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" -125.01975 11195419 "Theoretical m/z 125.019739, Mass diff 0 (0.09 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" -126.02751 4393175 -145.02596 124939176 "Theoretical m/z 145.025959, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" -146.02924 8807805 -173.02095 416693760 "Theoretical m/z 173.020877, Mass diff 0 (0.42 ppm), SMILES O=CC1=CC=CC=C1C(F)(F)F, Annotation [C8H5F3O-H]+, Rule of HR True" -174.02414 35173332 -261.05972 4891064 -281.06586 119870648 -282.06924 17782550 -323.11285 45159680 "Theoretical m/z 323.112763, Mass diff 0 (0.27 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C(F)(F)F, Annotation [C17H16F3NO2]+, Rule of HR False" -324.11627 7379946 - -NAME: Furalaxyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2065 -PRECURSORMZ: 301.13083 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO4 -INCHIKEY: CIEXPHRYOLIQQD-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -67.0178 1723325 "Theoretical m/z 67.017841, Mass diff 0 (0.61 ppm), SMILES O1C=CC=C1, Annotation [C4H4O-H]+, Rule of HR True" -77.03854 5660114 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05421 4654814 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -91.05422 3324884 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -94.0288 2139984 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" -95.01271 165888592 "Theoretical m/z 95.01276, Mass diff 0 (0.52 ppm), SMILES O=CC=1OC=CC=1, Annotation [C5H4O2-H]+, Rule of HR True" -95.04908 4034548 "Theoretical m/z 95.049141, Mass diff 0 (-0.64 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.01599 9070351 -103.05417 4310052 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 4528006 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -115.05416 1748943 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05722 8846179 "Theoretical m/z 117.057301, Mass diff 0 (0.69 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.065 1805347 "Theoretical m/z 118.065126, Mass diff 0 (1.07 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -120.0807 2435683 "Theoretical m/z 120.080776, Mass diff 0 (0.63 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -122.05994 1934632 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" -128.06195 1886376 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.06508 4032748 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07289 8212096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08067 12532967 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -146.09633 23110126 "Theoretical m/z 146.096429, Mass diff 0 (0.68 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.09969 2591270 -152.0705 36897056 "Theoretical m/z 152.071154, Mass diff 0 (0 ppm), Formula C8H10NO2" -153.07381 3222850 -180.06541 3339126 "Theoretical m/z 180.065515, Mass diff 0 (0.58 ppm), SMILES O=C(OC)C(NC(=O)C=CC=C)C, Annotation [C9H13NO3-3H]+, Rule of HR True" -186.09129 3785484 "Theoretical m/z 186.091333, Mass diff 0 (0.23 ppm), SMILES O=C(C=CC)NC1=C(C=CC=C1C)C, Annotation [C12H15NO-3H]+, Rule of HR True" -198.09126 2829065 "Theoretical m/z 198.091338, Mass diff 0 (0.39 ppm), SMILES O=C(C=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C13H17NO-5H]+, Rule of HR True" -206.11754 6172222 "Theoretical m/z 206.117557, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" -214.08615 8130932 "Theoretical m/z 214.086261, Mass diff 0 (0.52 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C=2OC=CC=2, Annotation [C13H13NO2-H]+, Rule of HR True" -215.09428 1803418 -224.1069 6064689 "Theoretical m/z 224.106994, Mass diff 0 (0.42 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" -225.11479 17137668 "Theoretical m/z 225.114819, Mass diff 0 (0.13 ppm), SMILES O=C(C=CC=C)N(C1=C(C=CC=C1C)C)CC, Annotation [C15H19NO-4H]+, Rule of HR False" -226.11801 3498700 -240.10178 1803909 "Theoretical m/z 240.101913, Mass diff 0 (0.55 ppm), SMILES O=CC(N(C(=O)C=CC)C1=C(C=CC=C1C)C)C, Annotation [C15H19NO2-5H]+, Rule of HR True" -241.10977 3925816 -242.11732 84687088 "Theoretical m/z 242.117557, Mass diff 0 (0.98 ppm), SMILES O=C(C=1OC=CC=1)N(C2=C(C=CC=C2C)C)CC, Annotation [C15H17NO2-H]+, Rule of HR True" -243.1208 13735895 -269.10446 15409011 -270.10803 2256730 -272.12784 2147333 "Theoretical m/z 272.128126, Mass diff 0 (1.05 ppm), SMILES O=CC(N(C(=O)C=1OC=CC=1)C2=C(C=CC=C2C)C)C, Annotation [C16H17NO3+H]+, Rule of HR True" -283.12021 5795785 -301.13083 3445092 "Theoretical m/z 301.13086, Mass diff 0 (0.1 ppm), SMILES O=C(OC)C(N(C(=O)C=1OC=CC=1)C=2C(=CC=CC=2C)C)C, Annotation [C17H19NO4]+, Rule of HR False" - -NAME: Kresoxim-methyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2211.3 -PRECURSORMZ: 283.116 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H19NO4 -INCHIKEY: ZOTBXTZVPHCKPN-HTXNQAPBSA-N -INCHI: -SMILES: CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.03858 12785022 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04642 3571898 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05424 6095619 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -89.03858 39026684 "Theoretical m/z 89.038575, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04644 10320717 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05424 19713578 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05759 2260997 -103.05422 4084599 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06203 3519607 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06992 7965302 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04916 6797017 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.04175 7662310 "Theoretical m/z 115.042199, Mass diff 0 (0 ppm), Formula C8H5N" -116.04947 197376816 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.05718 36808380 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -118.06502 21245882 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.04909 6188069 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -130.06519 29361994 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07294 95346096 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08067 57074132 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08402 5461275 -143.03659 4490311 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" -146.06 15214867 "Theoretical m/z 146.060037, Mass diff 0 (0.25 ppm), SMILES N(OC)=CC1=CC=CC=C1C, Annotation [C9H11NO-3H]+, Rule of HR True" -162.09134 7388268 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" -175.06282 3245104 "Theoretical m/z 175.062781, Mass diff 0 (0.22 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" -194.0965 2935367 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -206.08124 54662560 "Theoretical m/z 206.081165, Mass diff 0 (0.36 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1C, Annotation [C11H13NO3-H]+, Rule of HR True" -207.08458 6008660 -222.09142 2183536 "Theoretical m/z 222.091333, Mass diff 0 (0.39 ppm), SMILES N=CC1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C15H15NO-3H]+, Rule of HR True" -282.11252 9046595 "Theoretical m/z 282.112476, Mass diff 0 (0.16 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1COC2=CC=CC=C2C, Annotation [C17H17NO3-H]+, Rule of HR True" - -NAME: Mepanipyrim -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2096.6 -PRECURSORMZ: 223.10979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H13N3 -INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N -INCHI: -SMILES: CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 12 -77.03848 5661710 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04155 6049828 "Theoretical m/z 91.041647, Mass diff 0 (1.07 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -110.54695 6425300 -181.07573 7246277 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" -206.07114 8287378 "Theoretical m/z 206.071822, Mass diff 0 (0 ppm), Formula C13H8N3" -207.07892 50273088 -208.08672 15847723 "Theoretical m/z 208.086918, Mass diff 0 (0.95 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC2=CC=CC=C2, Annotation [C13H11N3-H]+, Rule of HR True" -220.08693 22629468 "Theoretical m/z 220.087472, Mass diff 0 (0 ppm), Formula C14H10N3" -221.09474 75833680 -222.10222 539633280 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" -223.10979 114378392 -224.11314 15935592 - -NAME: Mepronil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2296.4 -PRECURSORMZ: 269.14062 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H19NO2 -INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=CC=C1C(=O)NC2=CC(=CC=C2)OC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -89.03848 7540917 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04636 5762414 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05412 137469840 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05744 10381746 -118.06501 4543004 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.049 351015808 "Theoretical m/z 119.049144, Mass diff 0 (1.21 ppm), SMILES O=CC1=CC=CC=C1C, Annotation [C8H8O-H]+, Rule of HR True" -120.05224 24896342 -209.08339 6233174 -210.06729 83580528 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" -211.0706 10648527 -227.09376 41167596 -228.097 5025446 -269.14062 70439304 "Theoretical m/z 269.141022, Mass diff 0 (1.5 ppm), SMILES O=C(NC=1C=CC=C(OC(C)C)C=1)C2=CC=CC=C2C, Annotation [C17H19NO2]+, Rule of HR False" -270.14395 12407774 - -NAME: Metalaxyl -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1906.8 -PRECURSORMZ: 279.14627 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H21NO4 -INCHIKEY: ZQEIXNIJLIKNTD-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 97 -67.05415 771076 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.04942 398100 "Theoretical m/z 68.050024, Mass diff 0 (0 ppm), Formula C4H6N" -69.06979 2245802 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07765 1773012 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -71.08546 6356936 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -72.08068 8960786 "Theoretical m/z 72.080772, Mass diff 0 (-1.28 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -77.03848 4372800 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04635 417013 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05415 4274044 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05747 437720 -81.06982 883297 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07764 611856 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08543 1503266 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.0807 2853819 "Theoretical m/z 84.080772, Mass diff 0 (-0.86 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -85.1011 7951124 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.10442 1265098 -89.0385 498041 "Theoretical m/z 89.038575, Mass diff 0 (0.85 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05416 4054940 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06197 421377 "Theoretical m/z 92.062051, Mass diff 0 (0.88 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -93.06981 624388 "Theoretical m/z 93.069876, Mass diff 0 (0.71 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08547 780305 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.05998 5638992 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" -99.11678 2043685 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.04627 439098 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05412 3446106 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.0619 932192 "Theoretical m/z 104.062048, Mass diff 0 (1.43 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06979 5336214 "Theoretical m/z 105.069873, Mass diff 0 (0.79 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.0731 860614 -111.11669 992654 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.1245 495493 -113.13229 1136011 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -114.09128 792773 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" -115.0541 1175477 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04933 940675 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.05716 7841214 "Theoretical m/z 117.057301, Mass diff 0 (1.2 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" -118.06493 3353342 "Theoretical m/z 118.065126, Mass diff 0 (1.66 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" -119.08542 3184780 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.08065 3610418 "Theoretical m/z 120.080776, Mass diff 0 (1.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" -121.10103 4544804 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -124.11198 738170 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" -125.13235 444195 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -126.12759 3086190 "Theoretical m/z 126.128275, Mass diff 0 (0 ppm), Formula C8H16N" -127.148 1515936 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" -128.06186 1250718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 646195 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.08615 13139966 "Theoretical m/z 130.086804, Mass diff 0 (0 ppm), Formula C6H12NO2" -131.07282 7020460 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.08061 20600808 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.08394 3044672 -134.09622 605022 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -141.16367 419499 "Theoretical m/z 141.164326, Mass diff 0 (0 ppm), Formula C10H21" -142.12256 507612 "Theoretical m/z 142.123189, Mass diff 0 (0 ppm), Formula C8H16NO" -144.08063 2151072 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -144.13818 5670412 "Theoretical m/z 144.138839, Mass diff 0 (0 ppm), Formula C8H18NO" -145.08844 3157530 "Theoretical m/z 145.088604, Mass diff 0 (1.13 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" -145.1414 486315 -146.09624 19562730 "Theoretical m/z 146.096429, Mass diff 0 (1.3 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" -147.104 3126748 "Theoretical m/z 147.104254, Mass diff 0 (1.73 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" -148.11185 7596170 "Theoretical m/z 148.112079, Mass diff 0 (1.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" -149.09595 2053932 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" -153.12717 696551 "Theoretical m/z 153.12794, Mass diff 0 (0 ppm), Formula C10H17O" -156.0806 593934 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" -158.08102 1609695 "Theoretical m/z 158.081718, Mass diff 0 (0 ppm), Formula C7H12NO3" -160.11191 33781196 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" -161.11525 3387638 -162.12752 10841698 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" -163.09897 3116548 "Theoretical m/z 163.099168, Mass diff 0 (1.21 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" -172.11186 1399410 "Theoretical m/z 172.112624, Mass diff 0 (0 ppm), Formula C12H14N" -173.11975 823108 "Theoretical m/z 173.117769, Mass diff -0.003 (0 ppm), Formula C9H17O3" -174.09122 8416312 "Theoretical m/z 174.091333, Mass diff 0 (0.65 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" -175.0946 1173255 -181.08557 412678 "Theoretical m/z 181.086469, Mass diff 0 (0 ppm), Formula C10H13O3" -189.0908 379140 "Theoretical m/z 189.091555, Mass diff 0 (0 ppm), Formula C12H13O2" -189.11456 427644 "Theoretical m/z 189.114813, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-2H]+, Rule of HR False" -190.12242 16487611 "Theoretical m/z 190.122638, Mass diff 0 (1.15 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO-H]+, Rule of HR True" -191.1257 2065948 -192.13803 13798303 "Theoretical m/z 192.138288, Mass diff 0 (1.34 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" -193.1414 2063304 -195.11705 890718 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -198.14867 410275 "Theoretical m/z 198.149404, Mass diff 0 (0 ppm), Formula C11H20NO2" -202.08604 7526020 "Theoretical m/z 202.086252, Mass diff 0 (1.05 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" -203.08934 849353 -204.10204 428773 "Theoretical m/z 204.101907, Mass diff 0 (0.65 ppm), SMILES O=C(N(C1=CC=CC=C1C)CC)COC, Annotation [C12H17NO2-3H]+, Rule of HR True" -206.11742 25900726 "Theoretical m/z 206.117557, Mass diff 0 (0.67 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" -207.12065 1845016 -217.10959 1271715 "Theoretical m/z 217.109732, Mass diff 0 (0.65 ppm), SMILES O=CC(N(C(=O)C)C1=C(C=CC=C1C)C)C, Annotation [C13H17NO2-2H]+, Rule of HR False" -220.13304 10908959 "Theoretical m/z 220.133213, Mass diff 0 (0.78 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" -231.12523 1057054 -232.12851 511815 -234.11226 8446854 "Theoretical m/z 234.112476, Mass diff 0 (0.92 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" -235.11552 1353586 -247.11998 1411319 -249.13573 2827348 -266.211 350558 -268.22681 587317 -277.17957 943727 -279.14627 920666 "Theoretical m/z 279.146516, Mass diff 0 (0.88 ppm), SMILES O=C(OC)C(N(C(=O)COC)C=1C(=CC=CC=1C)C)C, Annotation [C15H21NO4]+, Rule of HR False" - NAME: Myclobutanil SCANNUMBER: -1 RETENTIONTIME: -1 @@ -25190,796 +9546,6 @@ 191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" 193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" -NAME: Prometon -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1691.2 -PRECURSORMZ: 225.15822 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5O -INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)OC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -68.02428 2751624 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" -69.04466 3023601 "Theoretical m/z 69.044725, Mass diff 0 (0.94 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -69.06982 3461157 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.07766 1132808 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" -82.03992 976039 "Theoretical m/z 82.039969, Mass diff 0 (0.6 ppm), SMILES N=C(N)NCC, Annotation [C3H9N3-5H]+, Rule of HR True" -83.0603 5070169 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.04434 2236411 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" -84.09331 1905358 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -86.0348 1494627 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" -94.03992 2474922 -95.02392 1317086 "Theoretical m/z 95.024538, Mass diff 0 (0 ppm), Formula C4H3N2O" -95.08546 1031009 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10114 760159 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -97.55541 4614178 -98.07116 1062604 -99.06643 1358655 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" -100.05044 5048070 "Theoretical m/z 100.050541, Mass diff 0 (1.01 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" -101.07087 1970438 "Theoretical m/z 101.071488, Mass diff 0 (0 ppm), Formula C4H9N2O" -109.03963 1267097 "Theoretical m/z 109.040188, Mass diff 0 (0 ppm), Formula C5H5N2O" -110.07121 6065328 "Theoretical m/z 110.071275, Mass diff 0 (0.59 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.05386 10663729 -112.05042 14114718 "Theoretical m/z 112.050535, Mass diff 0 (1.03 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" -113.05373 766483 -125.04566 2500833 "Theoretical m/z 125.045787, Mass diff 0 (1.02 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" -126.06604 7498278 "Theoretical m/z 126.066186, Mass diff 0 (1.16 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" -127.06126 1491442 "Theoretical m/z 127.061438, Mass diff 0 (1.4 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O+H]+, Rule of HR True" -136.05043 4338152 "Theoretical m/z 136.051087, Mass diff 0 (0 ppm), Formula C6H6N3O" -140.05655 3208977 "Theoretical m/z 140.05669, Mass diff 0 (1 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" -141.06436 12512639 -142.07219 993906 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" -153.07695 10450584 "Theoretical m/z 153.077091, Mass diff 0 (0.92 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" -154.07194 1025389 -155.08 5296018 -166.07234 1408358 "Theoretical m/z 166.072336, Mass diff 0 (0.03 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" -168.08786 73700896 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" -169.10817 11117154 "Theoretical m/z 169.108381, Mass diff 0 (1.25 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O+H]+, Rule of HR True" -180.08786 3734828 "Theoretical m/z 180.088535, Mass diff 0 (0 ppm), Formula C7H10N5O" -182.10362 5242794 "Theoretical m/z 182.103641, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" -183.11137 45775268 -184.11462 4015244 -194.10358 1547560 "Theoretical m/z 194.103631, Mass diff 0 (0.26 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" -208.11917 1591794 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" -210.13475 60775824 "Theoretical m/z 210.134937, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" -211.13792 7628588 -224.15044 6317938 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" -225.15822 34927512 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)NC(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" -226.16138 4281480 - -NAME: Pyracarbolid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2019.9 -PRECURSORMZ: 217.10979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H15NO2 -INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C(CCCO1)C(=O)NC2=CC=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -77.03856 3917021 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05422 8946827 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -83.04912 9052159 "Theoretical m/z 83.049144, Mass diff 0 (0.29 ppm), SMILES O1C=CCCC1, Annotation [C5H8O-H]+, Rule of HR True" -97.02841 32641360 "Theoretical m/z 97.028406, Mass diff 0 (0.05 ppm), SMILES O=CC=C(OC)C, Annotation [C5H8O2-3H]+, Rule of HR True" -97.0648 4010509 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -107.04912 23107798 "Theoretical m/z 107.049141, Mass diff 0 (-0.2 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -125.05966 209932592 "Theoretical m/z 125.059703, Mass diff 0 (0.35 ppm), SMILES O=CC1=C(OCCC1)C, Annotation [C7H10O2-H]+, Rule of HR True" -126.06287 15527146 -200.08316 4349250 -217.10979 13746689 "Theoretical m/z 217.109727, Mass diff 0 (0.29 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCC2)C, Annotation [C13H15NO2]+, Rule of HR False" - -NAME: Pyrimethanil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1769.7 -PRECURSORMZ: 199.10992 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H13N3 -INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=NC(=N1)NC2=CC=CC=C2)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -77.03851 6917426 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -91.04161 7067286 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" -92.04941 4758966 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" -118.05241 4881936 "Theoretical m/z 118.05255, Mass diff 0 (1.18 ppm), SMILES N=CNC1=CC=CC=C1, Annotation [C7H8N2-2H]+, Rule of HR False" -156.06802 5442062 "Theoretical m/z 156.068203, Mass diff 0 (1.17 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" -157.07593 6352328 "Theoretical m/z 157.076028, Mass diff 0 (0.63 ppm), SMILES N(=CNC1=CC=CC=C1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" -182.07121 4998301 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" -183.07904 18841738 -184.0869 7320156 "Theoretical m/z 184.086918, Mass diff 0 (0.1 ppm), SMILES N=1C=CC(=NC=1NC2=CC=CC=C2)C, Annotation [C11H11N3-H]+, Rule of HR True" -197.09485 12245212 -198.10246 463726176 "Theoretical m/z 198.103122, Mass diff 0 (0 ppm), Formula C12H12N3" -199.10992 118485328 "Theoretical m/z 199.110398, Mass diff 0 (2.4 ppm), SMILES N=1C(=NC(=CC=1C)C)NC2=CC=CC=C2, Annotation [C12H13N3]+, Rule of HR False" -200.11342 13797146 - -NAME: Pyriproxyfen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2557.7 -PRECURSORMZ: 227.10194 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H19NO3 -INCHIKEY: NHDHVHZZCFYRSB-UHFFFAOYSA-N -INCHI: -SMILES: CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 21 -77.03853 12218802 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.03381 30040410 "Theoretical m/z 78.033825, Mass diff 0 (0.19 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-H]+, Rule of HR True" -91.05421 4334393 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -96.04433 71901920 "Theoretical m/z 96.044393, Mass diff 0 (0.66 ppm), SMILES OC=1N=CC=CC=1, Annotation [C5H5NO+H]+, Rule of HR True" -97.04771 3934567 -97.10114 4101759 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -108.04433 8009188 "Theoretical m/z 108.044391, Mass diff 0 (0.57 ppm), SMILES N1=CC=CC=C1OC, Annotation [C6H7NO-H]+, Rule of HR True" -115.05418 13444807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -118.065 3962260 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -128.06197 10594038 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 17224908 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.07562 390083008 "Theoretical m/z 136.075687, Mass diff 0 (0.49 ppm), SMILES N1=CC=CC=C1OC(C)C, Annotation [C8H11NO-H]+, Rule of HR True" -137.07886 35430156 -141.06972 4588901 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -157.06473 6020804 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -158.07248 5055606 -185.05966 11054870 "Theoretical m/z 185.059711, Mass diff 0 (0.28 ppm), SMILES OC2=CC=C(OC1=CC=CC=C1)C=C2, Annotation [C12H10O2-H]+, Rule of HR True" -186.06741 15058622 -197.09601 9038012 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -226.09866 33798860 "Theoretical m/z 226.098837, Mass diff 0 (0.78 ppm), SMILES O(C1=CC=CC=C1)C2=CC=C(OCCC)C=C2, Annotation [C15H16O2-2H]+, Rule of HR False" -227.10194 5443980 - -NAME: Quinoxyfen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2403.2 -PRECURSORMZ: 306.99536 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H8Cl2FNO -INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=CC=C1OC2=C3C(=CC(=CC3=NC=C2)Cl)Cl)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 43 -71.08535 3690320 -75.02278 3871532 "Theoretical m/z 75.022928, Mass diff 0 (1.97 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -83.04893 7475662 "Theoretical m/z 83.04969, Mass diff 0 (0 ppm), Formula C5H7O" -83.08531 9634577 -84.09316 5193550 -90.52194 4003744 -98.01487 11763705 -99.02267 8747314 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98373 3732242 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -112.04707 9610601 -114.03354 4868726 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -119.08525 16197961 -124.01791 5321805 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" -130.0576 18882054 -132.98357 16983532 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" -133.99133 4908878 -134.98061 6085901 -136.01297 4568482 -147.06477 9921253 -161.00224 23929276 "Theoretical m/z 161.002676, Mass diff 0 (2.71 ppm), SMILES N=1C=CC=C2C=1C=CC=C2Cl, Annotation [C9H6ClN-2H]+, Rule of HR False" -162.99937 7232312 "Theoretical m/z 162.998403, Mass diff -0.002 (0 ppm), Formula C12F" -168.96019 7129829 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" -170.95718 5383302 -181.04431 8330200 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" -182.05223 5141030 -195.97105 6089922 "Theoretical m/z 195.971531, Mass diff 0 (2.45 ppm), SMILES N=1C=CC=C2C=1C=C(C=C2Cl)Cl, Annotation [C9H5Cl2N-H]+, Rule of HR True" -197.96817 3776264 -208.05524 20631402 "Theoretical m/z 208.056252, Mass diff 0 (0 ppm), Formula C14H7FN" -209.06306 8008645 -236.0501 8847499 "Theoretical m/z 236.050622, Mass diff 0.001 (2.21 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=CC1=2)C=C3, Annotation [C15H10FNO-3H]+, Rule of HR True" -237.0578 349800608 -238.06108 55286884 -239.06459 3858008 -271.01874 38827492 -272.02661 143817152 "Theoretical m/z 272.027301, Mass diff 0.001 (2.54 ppm), SMILES FC3=CC=C(OC=2C=CN=C1C=CC=C(C1=2)Cl)C=C3, Annotation [C15H9ClFNO-H]+, Rule of HR True" -273.02982 34825972 -274.02362 45996124 -275.02686 7083212 -306.99536 52685308 "Theoretical m/z 306.996156, Mass diff 0.001 (2.59 ppm), SMILES FC=3C=CC(OC=2C=CN=C1C=C(C=C(C1=2)Cl)Cl)=CC=3, Annotation [C15H8Cl2FNO]+, Rule of HR False" -307.99881 9384550 -308.99237 33495866 -309.99588 4949194 -310.9892 4556004 - -NAME: Triadimefon -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1987.9 -PRECURSORMZ: 293.09201 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16ClN3O2 -INCHIKEY: WURBVZBTWMNKQT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 51 -69.0698 1111708 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -70.03993 3578126 "Theoretical m/z 70.039976, Mass diff 0 (0.66 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -72.98389 2018372 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -75.02289 4509864 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -82.03992 4331602 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -85.0647 1211007 "Theoretical m/z 85.064792, Mass diff 0 (1.08 ppm), SMILES O=CC(C)(C)C, Annotation [C5H10O-H]+, Rule of HR True" -85.10111 1192896 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -90.03378 893639 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -98.9995 10137261 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.00732 2389553 -100.9966 3175428 -102.0044 813722 -110.0348 9071550 "Theoretical m/z 110.034885, Mass diff 0 (0.77 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" -110.99942 4061353 "Theoretical m/z 110.999607, Mass diff 0 (1.68 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.99646 1324681 -118.05241 892837 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -125.01516 2088936 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -126.01041 3333168 "Theoretical m/z 126.011052, Mass diff 0 (0 ppm), Formula C6H5ClN" -126.99438 14433380 "Theoretical m/z 126.994526, Mass diff 0 (1.15 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00217 21751192 "Theoretical m/z 128.002351, Mass diff 0 (1.41 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -128.99136 6179512 -129.00554 1921449 -129.99927 6730274 -131.08539 647877 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -138.01036 1247783 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" -138.99438 6660464 "Theoretical m/z 138.994516, Mass diff 0 (0.98 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 3023264 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -140.00693 790928 -140.99138 2428412 -144.05545 785409 "Theoretical m/z 144.056172, Mass diff 0 (0 ppm), Formula C8H6N3" -153.02124 2952232 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -154.00525 2240945 "Theoretical m/z 154.005426, Mass diff 0 (1.14 ppm), SMILES O(C1=CC=C(C=C1)Cl)CN, Annotation [C7H8ClNO-3H]+, Rule of HR True" -154.09735 1305613 "Theoretical m/z 154.097486, Mass diff 0 (0.89 ppm), SMILES O=C(CN1N=CN=C1)C(C)C, Annotation [C7H11N3O+H]+, Rule of HR True" -155.01819 1224395 -156.00227 835126 "Theoretical m/z 156, Mass diff -0.003 (0 ppm), Formula C13" -166.00534 1217571 "Theoretical m/z 166.005416, Mass diff 0 (0.46 ppm), SMILES O(C1=CC=C(C=C1)Cl)CNC, Annotation [C8H10ClNO-5H]+, Rule of HR True" -172.05035 4324536 "Theoretical m/z 172.050531, Mass diff 0 (1.05 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-3H]+, Rule of HR True" -173.0583 1008394 "Theoretical m/z 173.058356, Mass diff 0 (0.32 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-2H]+, Rule of HR False" -174.06609 1254813 "Theoretical m/z 174.066181, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)COC2=CC=CC=C2, Annotation [C9H9N3O-H]+, Rule of HR True" -180.03217 12462942 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" -181.01613 26446568 "Theoretical m/z 181.016321, Mass diff 0 (1.05 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" -182.02908 6648468 -183.01324 8108028 -184.01648 818744 -208.02708 64727580 "Theoretical m/z 208.02721, Mass diff 0 (0.62 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" -209.03032 7561306 -210.024 20549652 -211.02725 2310860 -236.02193 3909898 "Theoretical m/z 236.022129, Mass diff 0 (0.84 ppm), SMILES O=CC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H8ClN3O2-H]+, Rule of HR True" -238.01897 1212142 "Theoretical m/z 238.0172, Mass diff -0.002 (0 ppm), Formula C13H5ClN3" -258.1236 1083963 "Theoretical m/z 258.123706, Mass diff 0 (0.41 ppm), SMILES O=C(C(OC1=CC=CC=C1)N2N=CN=C2)C(C)(C)C, Annotation [C14H17N3O2-H]+, Rule of HR True" - -NAME: Trifloxystrobin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2399 -PRECURSORMZ: 378.11429 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H19F3N2O4 -INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N -INCHI: -SMILES: CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -76.03077 2349120 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -77.0386 3529780 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.0386 27915740 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04646 9030304 "Theoretical m/z 90.046401, Mass diff 0 (0.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -95.0292 2826183 "Theoretical m/z 95.029703, Mass diff 0 (0 ppm), Formula C6H4F" -102.04642 1818823 "Theoretical m/z 102.046398, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05426 6413380 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -104.04949 5908103 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" -105.06995 4269123 "Theoretical m/z 105.069873, Mass diff 0 (0.73 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -114.02768 1992198 -115.05432 5094566 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04951 159353312 "Theoretical m/z 116.049478, Mass diff 0 (0.28 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" -117.05725 31307394 "Theoretical m/z 117.057303, Mass diff 0 (0.45 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" -118.06508 21118198 "Theoretical m/z 118.065128, Mass diff 0 (0.41 ppm), SMILES N=C(C1=CC=CC=C1)C, Annotation [C8H9N-H]+, Rule of HR True" -119.04916 8297934 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -125.01978 6490344 "Theoretical m/z 125.019739, Mass diff 0 (0.33 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-3H]+, Rule of HR True" -126.02753 2362859 -127.03541 2791006 "Theoretical m/z 127.035389, Mass diff 0 (0.17 ppm), SMILES FC(F)C=1C=CC=CC=1, Annotation [C7H6F2-H]+, Rule of HR True" -130.06522 32987810 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07297 94519544 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" -132.04437 8298506 "Theoretical m/z 132.044397, Mass diff 0 (0.2 ppm), SMILES N(OC)=CC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" -132.08072 37190452 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" -133.02596 3433208 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" -133.08406 5287977 -143.03664 3247888 "Theoretical m/z 143.037114, Mass diff 0 (0 ppm), Formula C9H5NO" -145.026 37873796 "Theoretical m/z 145.025959, Mass diff 0 (0.28 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-H]+, Rule of HR True" -146.06004 27890482 "Theoretical m/z 146.060037, Mass diff 0 (0.02 ppm), SMILES N(OC)=C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" -147.0634 2722816 -151.0354 6957766 "Theoretical m/z 151.035932, Mass diff 0 (0 ppm), Formula C9H5F2" -152.03066 2688241 "Theoretical m/z 152.031181, Mass diff 0 (0 ppm), Formula C8H4F2N" -154.04631 2096854 "Theoretical m/z 154.046831, Mass diff 0 (0 ppm), Formula C8H6F2N" -162.05501 20077948 "Theoretical m/z 162.05495, Mass diff 0 (0.37 ppm), SMILES O=CC(=NOC)C=1C=CC=CC=1, Annotation [C9H9NO2-H]+, Rule of HR True" -163.05827 2185726 -171.04164 3095879 "Theoretical m/z 171.04216, Mass diff 0 (0 ppm), Formula C9H6F3" -172.0369 6809738 "Theoretical m/z 172.036853, Mass diff 0 (0.27 ppm), SMILES FC(F)(F)C1=CC=CC(C=N)=C1, Annotation [C8H6F3N-H]+, Rule of HR True" -173.03223 6901336 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" -174.05248 2669654 -175.0629 3863025 "Theoretical m/z 175.062781, Mass diff 0 (0.68 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1C, Annotation [C10H11NO2-2H]+, Rule of HR False" -186.0526 40954568 "Theoretical m/z 186.052509, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" -187.05591 5598345 -190.0499 50615364 "Theoretical m/z 190.049875, Mass diff 0 (0.13 ppm), SMILES O=C(OC)C(=NO)C1=CC=CC=C1C, Annotation [C10H11NO3-3H]+, Rule of HR True" -191.05321 5328972 -198.0726 6824030 "Theoretical m/z 198.072498, Mass diff 0 (0.52 ppm), SMILES FC(F)C1=CC=CC(=C1)C(=NOC)C, Annotation [C10H11F2NO-H]+, Rule of HR True" -222.07617 18071806 "Theoretical m/z 222.076084, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C(=NOC)C1=CC=CC=C1CO, Annotation [C11H13NO4-H]+, Rule of HR True" -223.07939 2056080 -317.08978 1625869 "Theoretical m/z 317.089624, Mass diff 0 (0.49 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)C(=NOCC2=CC=CC=C2(C=N))C, Annotation [C17H15F3N2O-3H]+, Rule of HR True" -377.11093 3375252 "Theoretical m/z 377.110767, Mass diff 0 (0.43 ppm), SMILES O=CC(=NOC)C1=CC=CC=C1CON=C(C=2C=CC=C(C=2)C(F)(F)F)C, Annotation [C19H17F3N2O3-H]+, Rule of HR True" - -NAME: Zoxamide -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2453.9 -PRECURSORMZ: 302.05176 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H16Cl3NO2 -INCHIKEY: SOUGWDPPRBKJEX-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -71.08549 4894130 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -83.08546 2463866 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -85.10114 6136617 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03851 10426542 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -97.10114 2379100 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.99954 2727276 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -122.99947 21819862 "Theoretical m/z 122.999605, Mass diff 0 (1.09 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -124.00735 7248337 -124.99656 7716950 -132.9605 2578469 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -152.00223 2575326 "Theoretical m/z 152.002341, Mass diff 0 (0.73 ppm), SMILES O=CC=1C=CC(=C(C=1)Cl)C, Annotation [C8H7ClO-2H]+, Rule of HR False" -158.9762 23522288 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97955 2710254 -160.97324 14921559 -162.97024 2435100 -185.98726 3672400 "Theoretical m/z 185.98773, Mass diff 0 (0 ppm), Formula C8H6Cl2N" -186.97118 225511120 "Theoretical m/z 186.971195, Mass diff 0 (0.08 ppm), SMILES O=CC1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C8H6Cl2O-H]+, Rule of HR True" -187.97441 22084182 -188.96802 144975712 -189.97128 13345054 -190.96501 23660854 -242.01321 2881578 "Theoretical m/z 242.013391, Mass diff 0 (0.75 ppm), SMILES O=C(NC(C)C)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C11H13Cl2NO-3H]+, Rule of HR True" -258.04462 61431764 "Theoretical m/z 258.044696, Mass diff 0 (0.3 ppm), SMILES O=C(NC(C)CC)C1=CC(=C(C(=C1)Cl)C)Cl, Annotation [C12H15Cl2NO-H]+, Rule of HR True" -259.04797 7882094 -260.04159 39665400 "Theoretical m/z 260.037572, Mass diff -0.005 (0 ppm), Formula C9H17Cl3NO" -261.04489 4999478 -262.0386 6661878 - -NAME: Secbumeton -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1805 -PRECURSORMZ: 225.15822 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5O -INCHIKEY: ZJMZZNVGNSWOOM-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)NC1=NC(=NC(=N1)NCC)OC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -68.02428 2536474 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.00827 3625503 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" -69.0698 3785026 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -83.0603 4367641 "Theoretical m/z 83.060373, Mass diff 0 (0.88 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -85.07596 5908666 "Theoretical m/z 85.076023, Mass diff 0 (0.74 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" -90.5476 2567741 -94.03992 3164756 -96.05552 1798457 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.03958 2743575 "Theoretical m/z 97.039641, Mass diff 0 (0.63 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-5H]+, Rule of HR True" -98.0348 1311716 "Theoretical m/z 98.03489, Mass diff 0 (0.92 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-3H]+, Rule of HR True" -100.05043 3726060 "Theoretical m/z 100.050541, Mass diff 0 (1.11 ppm), SMILES N=C(N=CN)OC, Annotation [C3H7N3O-H]+, Rule of HR True" -101.07088 3852229 "Theoretical m/z 101.070942, Mass diff 0 (0.61 ppm), SMILES N(=COC)CNC, Annotation [C4H10N2O-H]+, Rule of HR True" -111.05384 3881451 -112.05041 11375411 "Theoretical m/z 112.050535, Mass diff 0 (1.12 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" -122.07112 3966912 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N=C(N=C)NC(C)CC, Annotation [C6H13N3-5H]+, Rule of HR True" -126.06602 5059724 "Theoretical m/z 126.066186, Mass diff 0 (1.32 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" -128.08166 2311864 "Theoretical m/z 128.081836, Mass diff 0 (1.38 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" -136.08681 1428437 "Theoretical m/z 136.088815, Mass diff 0.001 (0 ppm), Formula C9H12O" -139.06131 3973089 "Theoretical m/z 139.061435, Mass diff 0 (0.9 ppm), SMILES N1=CN=C(N=C1OC)NC, Annotation [C5H8N4O-H]+, Rule of HR True" -140.08171 2328227 "Theoretical m/z 140.081842, Mass diff 0 (0.94 ppm), SMILES N=C(N=CNC(C)C)OC, Annotation [C6H13N3O-3H]+, Rule of HR True" -141.06435 4352568 -153.07692 1193145 "Theoretical m/z 153.077091, Mass diff 0 (1.12 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" -154.07214 15433577 "Theoretical m/z 154.07233, Mass diff 0 (1.23 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" -155.0755 1336012 -166.07227 2575524 "Theoretical m/z 166.072336, Mass diff 0 (0.39 ppm), SMILES N1=C(N=C(N=C1N)NCC)OC, Annotation [C6H11N5O-3H]+, Rule of HR True" -167.09264 1201472 "Theoretical m/z 167.092731, Mass diff 0 (0.55 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" -168.08791 8918757 "Theoretical m/z 168.087986, Mass diff 0 (0.45 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" -169.09564 30957818 -170.09901 3806603 -180.08788 1459704 "Theoretical m/z 180.087991, Mass diff 0 (0.62 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-3H]+, Rule of HR True" -182.10356 2942981 "Theoretical m/z 182.103641, Mass diff 0 (0.45 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" -194.10364 2253251 "Theoretical m/z 194.103631, Mass diff 0 (0.04 ppm), SMILES N=1C(=NC(=NC=1NCC)NCC)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" -196.11914 107096280 "Theoretical m/z 196.119281, Mass diff 0 (0.72 ppm), SMILES N1=C(N=C(N=C1N)NC(C)CC)OC, Annotation [C8H15N5O-H]+, Rule of HR True" -197.12239 16705590 -210.13474 29017862 "Theoretical m/z 210.134937, Mass diff 0 (0.94 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" -211.13794 3186907 -224.15036 1578477 "Theoretical m/z 224.151135, Mass diff 0 (0 ppm), Formula C10H18N5O" -225.15822 5872890 "Theoretical m/z 225.158417, Mass diff 0 (0.88 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)CC)OC, Annotation [C10H19N5O]+, Rule of HR False" - -NAME: Fenazaquin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2559 -PRECURSORMZ: 291.1489 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H22N2O -INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -91.05424 29796178 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -103.05421 9813370 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.0699 7373558 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -115.05423 23424368 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06204 7080676 "Theoretical m/z 116.062054, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06983 99141440 "Theoretical m/z 117.069879, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07314 13615038 -128.062 12843312 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06981 18470830 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07768 15199084 -131.08551 15254890 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -143.08568 5312696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -145.03969 5917826 "Theoretical m/z 145.039646, Mass diff 0 (0.3 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O-H]+, Rule of HR True" -145.10114 482621536 "Theoretical m/z 145.101175, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC=1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" -146.0473 8142022 -146.10434 65757656 -147.05507 7510350 "Theoretical m/z 147.055296, Mass diff 0 (1.54 ppm), SMILES OC1=NC=NC2=CC=CC=C12, Annotation [C8H6N2O+H]+, Rule of HR True" -160.1246 89941752 "Theoretical m/z 160.124655, Mass diff 0 (0.34 ppm), SMILES C=1C=C(C=CC=1CC)C(C)(C)C, Annotation [C12H18-2H]+, Rule of HR False" -161.12795 11839840 - -NAME: Spiroxamine_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1859.1 -PRECURSORMZ: 296.25861 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H35NO2 -INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 8 -72.08073 17986270 "Theoretical m/z 72.080772, Mass diff 0 (-0.59 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -84.08079 1907223 "Theoretical m/z 84.080772, Mass diff 0 (0.21 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -98.09646 2189047 "Theoretical m/z 98.096428, Mass diff 0 (0.33 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" -100.11201 89679136 "Theoretical m/z 100.112072, Mass diff 0 (0.62 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -101.11532 5341148 -126.12765 8918089 "Theoretical m/z 126.127725, Mass diff 0 (0.59 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -144.13825 3147086 "Theoretical m/z 144.138294, Mass diff 0 (0.3 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" -198.14877 2667614 "Theoretical m/z 198.148858, Mass diff 0 (0.45 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" - -NAME: Spiroxamine_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1907.2 -PRECURSORMZ: 283.24594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H35NO2 -INCHIKEY: PUYXTUJWRLOUCW-UHFFFAOYSA-N -INCHI: -SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -70.07771 1247348 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08553 4438380 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.08075 21681590 "Theoretical m/z 72.080772, Mass diff 0 (-0.31 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" -84.08082 2702855 "Theoretical m/z 84.080772, Mass diff 0 (0.57 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -85.10118 5379790 "Theoretical m/z 85.101177, Mass diff 0 (0.04 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -86.0964 1119075 "Theoretical m/z 86.096424, Mass diff 0 (0.28 ppm), SMILES N(CC)CCC, Annotation [C5H13N-H]+, Rule of HR True" -98.06005 1898973 "Theoretical m/z 98.060042, Mass diff 0 (0.08 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-5H]+, Rule of HR True" -100.11203 108052168 "Theoretical m/z 100.112072, Mass diff 0 (0.42 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" -101.1154 7179882 -115.05421 1144964 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -126.12769 10329190 "Theoretical m/z 126.127725, Mass diff 0 (0.28 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" -127.13104 1127004 -134.09638 1242509 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" -144.08075 2208945 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -144.13828 3677776 "Theoretical m/z 144.138294, Mass diff 0 (0.1 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" -198.14885 3092894 "Theoretical m/z 198.148858, Mass diff 0 (0.04 ppm), SMILES O1CC(OC1(C)C)CN(CC)CCC, Annotation [C11H23NO2-3H]+, Rule of HR True" -231.12546 1844877 - -NAME: Amitraz -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2563.6 -PRECURSORMZ: 293.18842 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H23N3 -INCHIKEY: QXAITBQSYVNQDR-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 42 -77.03853 11607512 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 3381960 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 11829517 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -80.05753 1057981 -89.03851 1668980 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05421 7738122 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06988 1955324 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -102.04637 1256329 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 10678335 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.062 2496212 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-2H]+, Rule of HR False" -105.06987 6488164 "Theoretical m/z 105.069873, Mass diff 0 (0.03 ppm), SMILES C=1C=C(C=C(C=1)C)C, Annotation [C8H10-H]+, Rule of HR True" -106.06508 40154944 "Theoretical m/z 106.065128, Mass diff 0 (0.45 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-H]+, Rule of HR True" -107.06845 4356810 -115.05421 1151959 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04944 2413715 "Theoretical m/z 116.049478, Mass diff 0 (0.33 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-3H]+, Rule of HR True" -117.05724 24576690 "Theoretical m/z 117.057303, Mass diff 0 (0.54 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N-2H]+, Rule of HR False" -118.0776 28662476 -119.08104 3739030 -120.08071 35937676 "Theoretical m/z 120.080778, Mass diff 0 (0.57 ppm), SMILES N(=C)C1=CC=C(C=C1)C, Annotation [C8H9N+H]+, Rule of HR True" -121.08849 68741432 "Theoretical m/z 121.088601, Mass diff 0 (0.92 ppm), SMILES NC=1C=CC(=CC=1C)C, Annotation [C8H11N]+, Rule of HR False" -122.09184 6032280 -130.06511 11820231 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" -131.07291 27909958 "Theoretical m/z 131.072943, Mass diff 0 (0.25 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-2H]+, Rule of HR False" -132.08066 103503696 "Theoretical m/z 132.080768, Mass diff 0 (0.82 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N-H]+, Rule of HR True" -133.084 13301065 -134.09628 3450954 "Theoretical m/z 134.096418, Mass diff 0 (1.03 ppm), SMILES N(=C)C=1C=CC(=CC=1C)C, Annotation [C9H11N+H]+, Rule of HR True" -144.08072 3276743 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.07594 6188317 "Theoretical m/z 145.076028, Mass diff 0 (0.61 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-3H]+, Rule of HR True" -146.09634 5274995 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" -147.09152 92532976 "Theoretical m/z 147.091678, Mass diff 0 (1.08 ppm), SMILES N(=CN)C=1C=CC(=CC=1C)C, Annotation [C9H12N2-H]+, Rule of HR True" -148.09486 9753271 -161.10727 32238742 "Theoretical m/z 161.107319, Mass diff 0 (0.3 ppm), SMILES N(=CNC)C=1C=CC(=CC=1C)C, Annotation [C10H14N2-H]+, Rule of HR True" -162.11499 83085216 -163.11838 12535005 -173.10735 1486529 "Theoretical m/z 173.107873, Mass diff 0 (0 ppm), Formula C11H13N2" -188.11812 2114602 "Theoretical m/z 188.118229, Mass diff 0 (0.58 ppm), SMILES N=CN(C=NC=1C=CC(=CC=1C)C)C, Annotation [C11H15N3-H]+, Rule of HR True" -235.13565 2382583 -236.14351 2829296 "Theoretical m/z 236.143925, Mass diff 0 (0 ppm), Formula C17H18N" -251.15424 1533619 "Theoretical m/z 251.154824, Mass diff 0 (0 ppm), Formula C17H19N2" -278.16504 2814606 "Theoretical m/z 278.16518, Mass diff 0 (0.5 ppm), SMILES N(=CNC=NC=1C=CC(=CC=1C)C)C=2C=CC(=CC=2C)C, Annotation [C18H21N3-H]+, Rule of HR True" -293.18842 24218958 "Theoretical m/z 293.18866, Mass diff 0 (0.82 ppm), SMILES N(=CN(C=NC=1C=CC(=CC=1C)C)C)C=2C=CC(=CC=2C)C, Annotation [C19H23N3]+, Rule of HR False" -294.19205 5052510 - -NAME: Tebufenpyrad -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2493.5 -PRECURSORMZ: 333.16003 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24ClN3O -INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N -INCHI: -SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 68 -77.03853 2877176 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05422 2512908 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -87.99484 4861388 "Theoretical m/z 87.994851, Mass diff 0 (0.13 ppm), SMILES C(=CCl)NC, Annotation [C3H6ClN-3H]+, Rule of HR True" -89.03854 3264413 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -89.99192 2873234 -91.05421 22371154 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05753 2301532 -93.0699 3418672 "Theoretical m/z 93.069876, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -102.0105 3291047 "Theoretical m/z 102.010507, Mass diff 0 (0.07 ppm), SMILES N=C(CC)CCl, Annotation [C4H8ClN-3H]+, Rule of HR True" -103.05419 4268392 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06199 3615081 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06987 5529640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.08545 2127991 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05418 14258487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 5879878 "Theoretical m/z 116.062054, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.02132 8892781 "Theoretical m/z 117.021398, Mass diff 0 (0.67 ppm), SMILES N1=CC(=CN1C)Cl, Annotation [C4H5ClN2+H]+, Rule of HR True" -117.0698 27745264 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.0731 4349384 -119.01841 2942055 -119.0855 8165821 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -128.06195 6287362 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 5933126 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07758 3589078 -131.08546 44846744 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.08881 12037016 -133.05216 4645752 "Theoretical m/z 133.052707, Mass diff 0.001 (4.11 ppm), SMILES N(NC)=C(CC)CCl, Annotation [C5H11ClN2-H]+, Rule of HR True" -137.07089 23555546 "Theoretical m/z 137.070942, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC(=NN1C)CC, Annotation [C7H10N2O-H]+, Rule of HR True" -137.54066 8103763 -138.0742 3011482 -138.5392 2579362 -143.03706 4181064 "Theoretical m/z 143.037052, Mass diff 0 (0.06 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2-H]+, Rule of HR True" -144.04482 2473391 "Theoretical m/z 144.044877, Mass diff 0 (0.39 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2]+, Rule of HR False" -144.54854 4239772 -145.05261 47529640 "Theoretical m/z 145.052702, Mass diff 0 (0.63 ppm), SMILES N1=C(C(=CN1C)Cl)CC, Annotation [C6H9ClN2+H]+, Rule of HR True" -145.547 2614779 -146.0511 4441021 "Theoretical m/z 146.0485, Mass diff -0.003 (0 ppm), Formula C5H9ClN3" -146.09631 15292979 "Theoretical m/z 146.096429, Mass diff 0 (0.82 ppm), SMILES NCC1=CC=C(C=C1)C(C)C, Annotation [C10H15N-3H]+, Rule of HR True" -146.54582 2953878 -147.04968 18922556 -147.11673 12873837 "Theoretical m/z 147.116825, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.05313 1843369 -154.01645 1839312 "Theoretical m/z 154.0172, Mass diff 0 (0 ppm), Formula C6H5ClN3" -156.00835 2526016 -157.01627 5371576 "Theoretical m/z 157.016315, Mass diff 0 (0.29 ppm), SMILES O=CC=1NN=C(C=1Cl)CC, Annotation [C6H7ClN2O-H]+, Rule of HR True" -162.12766 8924288 "Theoretical m/z 162.12772, Mass diff 0 (0.37 ppm), SMILES NCC1=CC=C(C=C1)C(C)(C)C, Annotation [C11H17N-H]+, Rule of HR True" -171.03189 174450112 "Theoretical m/z 171.031971, Mass diff 0 (0.47 ppm), SMILES O=CC1=C(C(=NN1C)CC)Cl, Annotation [C7H9ClN2O-H]+, Rule of HR True" -172.03517 15673886 -173.02895 56183212 -174.03224 5110298 -186.04279 1936422 "Theoretical m/z 186.042865, Mass diff 0 (0.41 ppm), SMILES O=C(N)C1=C(C(=NN1C)CC)Cl, Annotation [C7H10ClN3O-H]+, Rule of HR True" -233.08395 10794300 "Theoretical m/z 233.084551, Mass diff 0 (0 ppm), Formula C13H14ClN2" -235.08106 3647113 -276.08981 98093144 "Theoretical m/z 276.089801, Mass diff 0 (0.03 ppm), SMILES O=C(NCC1=CC=CC=C1)C2=C(C(=NN2C)CC)Cl, Annotation [C14H16ClN3O-H]+, Rule of HR True" -277.09296 13057832 -278.08682 30611084 -279.08997 4089308 -282.15985 2340008 "Theoretical m/z 282.160089, Mass diff 0 (0.85 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2)CC, Annotation [C17H23N3O-3H]+, Rule of HR True" -298.19141 13136337 "Theoretical m/z 298.191394, Mass diff 0 (0.05 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=CC(=NN2C)CC, Annotation [C18H25N3O-H]+, Rule of HR True" -299.19492 2479793 -318.13675 141960256 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C=2NN=C(C=2Cl)CC, Annotation [C17H22ClN3O-H]+, Rule of HR True" -319.14026 25396170 -320.13373 47133412 -321.13733 8027026 -332.15216 2121202 "Theoretical m/z 332.152965, Mass diff 0 (0 ppm), Formula C18H23ClN3O" -333.16003 83549104 "Theoretical m/z 333.160249, Mass diff 0 (0.66 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(C(=NN2C)CC)Cl, Annotation [C18H24ClN3O]+, Rule of HR False" -334.16354 16365051 -335.15695 26029278 -336.1604 4816209 - -NAME: Fludioxonil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2240.8 -PRECURSORMZ: 248.039 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H6F2N2O2 -INCHIKEY: MUJOIMFVNIBMKC-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -74.01506 2560404 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2499592 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03072 1932115 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.02596 2872929 "Theoretical m/z 77.025997, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CN1)C, Annotation [C5H7N-4H]+, Rule of HR False" -91.05421 1502435 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.01508 1461822 -99.02288 5892805 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -100.03066 7558721 -101.02599 4236434 -103.0416 1597933 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" -126.03379 3614468 "Theoretical m/z 126.034374, Mass diff 0 (0 ppm), Formula C9H4N" -127.04155 53577140 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" -128.04486 8547145 -153.04465 17119120 "Theoretical m/z 153.045273, Mass diff 0 (0 ppm), Formula C10H5N2" -154.05235 38278996 -155.05572 4050292 -172.06296 1580267 -181.03955 2256112 "Theoretical m/z 181.039636, Mass diff 0 (0.47 ppm), SMILES N#CC1=CNC=C1C=2C=CC=CC=2(O), Annotation [C11H8N2O-3H]+, Rule of HR True" -182.04744 29946102 -183.05075 3657360 -228.03278 2432179 -247.0314 1796512 "Theoretical m/z 247.031909, Mass diff 0 (0 ppm), Formula C12H5F2N2O2" -248.03903 137873440 "Theoretical m/z 248.039185, Mass diff 0 (0.63 ppm), SMILES N#CC1=CNC=C1C=3C=CC=C2OC(F)(F)OC2=3, Annotation [C12H6F2N2O2]+, Rule of HR False" -249.0423 18584974 - NAME: Terbumeton SCANNUMBER: -1 RETENTIONTIME: -1 @@ -26646,5341 +10212,3 @@ 283.11356 8692036 284.11704 1569478 311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False" - -NAME: Fipronil -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2045.7 -PRECURSORMZ: 423.93658 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C12H4Cl2F6N4OS -INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N -INCHI: -SMILES: C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 59 -68.99461 1346919 "Theoretical m/z 68.994663, Mass diff 0 (0.77 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -77.01337 4528715 "Theoretical m/z 77.013421, Mass diff 0 (0.67 ppm), SMILES N#CC(=N)C=C, Annotation [C4H4N2-3H]+, Rule of HR True" -103.02116 3849516 -108.98366 1313867 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" -143.01024 6018750 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" -144.01804 1281707 "Theoretical m/z 144.018485, Mass diff 0 (0 ppm), Formula C2H2F4N3" -157.01329 3070500 "Theoretical m/z 157.013734, Mass diff 0 (0 ppm), Formula C2HF4N4" -158.98062 2013222 "Theoretical m/z 158.981309, Mass diff 0 (0 ppm), Formula C7H2ClF2" -165.9791 1405945 -176.97124 2994664 "Theoretical m/z 176.971338, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-3H]+, Rule of HR True" -177.97906 7466558 "Theoretical m/z 177.979163, Mass diff 0 (0.58 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" -178.98674 4807916 "Theoretical m/z 178.986988, Mass diff 0 (1.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" -179.97603 2821886 -180.98376 1337006 -191.98204 2263140 -193.94951 2074406 "Theoretical m/z 193.949622, Mass diff 0 (0.58 ppm), SMILES FC(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H4Cl2F2-2H]+, Rule of HR False" -200.94794 2103274 "Theoretical m/z 200.948565, Mass diff 0 (0 ppm), Formula C6H2Cl2F3" -203.98227 1384896 "Theoretical m/z 203.982238, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C1=CC=C(NC)C(=C1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" -212.94786 33995708 "Theoretical m/z 212.948017, Mass diff 0 (0.74 ppm), SMILES FC(F)(F)C=1C=C(C=C(C=1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -213.95113 2608114 -214.94486 22072846 "Theoretical m/z 214.945372, Mass diff 0 (0 ppm), Formula C4H2Cl2F5" -215.94827 2316038 -216.94199 3515533 -227.95871 5198549 "Theoretical m/z 227.958912, Mass diff 0 (0.88 ppm), SMILES FC(F)(F)C=1C=C(C(N)=C(C=1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -229.95592 3306622 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" -240.95393 6238943 "Theoretical m/z 240.954172, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=C(C(NN)=C(C=1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -242.95123 4631945 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" -244.99605 5124992 "Theoretical m/z 244.996207, Mass diff 0 (0.64 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-2H]+, Rule of HR False" -246.00427 2451039 -246.99368 1638443 "Theoretical m/z 246.993766, Mass diff 0 (0 ppm), Formula C11H4ClF4" -254.96957 14405399 "Theoretical m/z 254.969812, Mass diff 0 (0.95 ppm), SMILES FC(F)(F)C=1C=C(C(NCN)=C(C=1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -255.97292 1858478 -256.96661 9878153 "Theoretical m/z 256.96717, Mass diff 0 (0 ppm), Formula C5H4Cl2F5N2" -258.96381 1684782 -261.957 1562958 "Theoretical m/z 261.957492, Mass diff 0 (0 ppm), Formula C11H2Cl2N3O" -262.96527 2787806 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" -264.96182 1550626 -279.96765 1353794 -291.96481 1315585 "Theoretical m/z 291.965051, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N2N=CC=C2(N))Cl, Annotation [C10H6Cl2F3N3-3H]+, Rule of HR True" -297.00513 1762391 "Theoretical m/z 297.004187, Mass diff 0.001 (3.17 ppm), SMILES FC(F)(F)C=1C=C(C(=C(C=1)Cl)N(N=CC)CN)Cl, Annotation [C10H10Cl2F3N3-2H]+, Rule of HR False" -314.97131 1299116 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" -323.93695 2259060 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" -325.93387 1344970 -331.97385 6333364 "Theoretical m/z 331.974097, Mass diff 0 (0.74 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-2H]+, Rule of HR False" -333.97073 2126322 "Theoretical m/z 333.976177, Mass diff 0.005 (0 ppm), Formula C12H5Cl2F3N3O" -347.94443 3028228 "Theoretical m/z 347.944556, Mass diff 0 (0.36 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-2H]+, Rule of HR False" -349.94128 2109411 "Theoretical m/z 349.940222, Mass diff 0.001 (3.02 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-2H]+, Rule of HR False" -350.94784 12005144 "Theoretical m/z 350.948047, Mass diff 0 (0.59 ppm), SMILES N#CC1=NN(C(N)=C1S)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" -351.95087 1640990 -352.94476 7928576 -354.94165 1534135 -366.9429 127051480 "Theoretical m/z 366.942951, Mass diff 0 (0.14 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C=2C(=CC(=CC=2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" -367.9465 14381648 -368.93964 86149120 -369.94333 9944149 -370.93631 16368414 -371.94016 1816663 -419.94281 2215503 -421.94009 1400413 - -NAME: Flufenacet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1983.7 -PRECURSORMZ: 363.06549 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H13F4N3O2S -INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 54 -68.99458 2405859 "Theoretical m/z 68.994663, Mass diff 0 (1.2 ppm), SMILES FC(F)F, Annotation [CHF3-H]+, Rule of HR True" -75.02289 1985338 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 825961 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.02126 448005 "Theoretical m/z 82.021679, Mass diff 0 (0 ppm), Formula H2F2N3" -83.02909 2085901 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -84.04432 758634 "Theoretical m/z 84.044389, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" -84.0933 817276 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -89.03849 422640 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05417 480702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -94.02126 394571 "Theoretical m/z 94.02133, Mass diff 0 (0.75 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" -95.02906 4055182 "Theoretical m/z 95.029155, Mass diff 0 (1 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.00546 4117724 "Theoretical m/z 96.005558, Mass diff 0 (1.02 ppm), SMILES FC(F)(F)C=N, Annotation [C2H2F3N-H]+, Rule of HR True" -96.03686 932718 "Theoretical m/z 96.03698, Mass diff 0 (1.25 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" -97.04476 1788443 "Theoretical m/z 97.044805, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F+H]+, Rule of HR True" -109.04474 4147387 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" -110.03997 2356412 "Theoretical m/z 110.04005, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-H]+, Rule of HR True" -111.04778 3086445 "Theoretical m/z 111.047875, Mass diff 0 (0.86 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN]+, Rule of HR False" -112.05556 695240 "Theoretical m/z 112.0557, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN+H]+, Rule of HR True" -112.96658 820022 "Theoretical m/z 112.966729, Mass diff 0 (1.32 ppm), SMILES FC(F)(F)CS, Annotation [C2H3F3S-3H]+, Rule of HR True" -113.03963 727568 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -115.05412 453320 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06973 363704 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -121.03213 956484 "Theoretical m/z 121.032326, Mass diff 0 (0 ppm), Formula C4H9O2S" -122.03992 19061436 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" -123.01628 29383642 "Theoretical m/z 123.01646, Mass diff 0 (1.46 ppm), SMILES FC(F)(F)C=NN=C, Annotation [C3H3F3N2-H]+, Rule of HR True" -123.04766 17501984 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" -124.05554 7662666 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" -125.05897 445801 -128.98531 475652 -135.04771 1270796 "Theoretical m/z 135.047878, Mass diff 0 (1.25 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-4H]+, Rule of HR False" -136.05559 25089632 "Theoretical m/z 136.055703, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-3H]+, Rule of HR True" -137.02699 5897100 "Theoretical m/z 137.027136, Mass diff 0 (1.07 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-2H]+, Rule of HR False" -138.0348 3727725 "Theoretical m/z 138.034961, Mass diff 0 (1.17 ppm), SMILES O=CNC1=CC=C(F)C=C1, Annotation [C7H6FNO-H]+, Rule of HR True" -138.07117 10043666 "Theoretical m/z 138.071354, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(C=C1)NCC, Annotation [C8H10FN-H]+, Rule of HR True" -139.0746 801008 -150.07127 1521058 "Theoretical m/z 150.071903, Mass diff 0 (0 ppm), Formula C9H9FN" -151.04269 1699024 "Theoretical m/z 151.042792, Mass diff 0 (0.67 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-2H]+, Rule of HR False" -151.07902 36125540 -152.05041 8870715 "Theoretical m/z 152.050617, Mass diff 0 (1.36 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" -153.09457 2215945 "Theoretical m/z 153.094834, Mass diff 0 (1.73 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN]+, Rule of HR False" -154.98828 579110 "Theoretical m/z 154.988523, Mass diff 0 (1.57 ppm), SMILES FC(F)(F)C1=NN=CS1, Annotation [C3HF3N2S+H]+, Rule of HR True" -169.97542 491365 -170.98326 973378 "Theoretical m/z 170.983442, Mass diff 0 (1.07 ppm), SMILES FC(F)(F)C1=NN=C(O)S1, Annotation [C3HF3N2OS+H]+, Rule of HR True" -180.08177 534892 -182.98335 6314120 "Theoretical m/z 182.983448, Mass diff 0 (0.53 ppm), SMILES FC(F)(F)C1=NN=C(OC)S1, Annotation [C4H3F3N2OS-H]+, Rule of HR True" -183.99114 766850 -184.97922 373121 -193.08958 535489 -194.09744 819553 "Theoretical m/z 194.097568, Mass diff 0 (0.66 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" -209.99423 3366347 "Theoretical m/z 209.994892, Mass diff 0 (0 ppm), Formula C5H3F3N3OS" -210.97816 29692308 "Theoretical m/z 210.978366, Mass diff 0 (0.98 ppm), SMILES O=CCOC1=NN=C(C(F)(F)F)S1, Annotation [C5H3F3N2O2S-H]+, Rule of HR True" -211.98164 1752375 -212.97389 1390811 -321.01868 655355 - -NAME: Mefenacet -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2584.7 -PRECURSORMZ: 298.07681 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H14N2O2S -INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N -INCHI: -SMILES: CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 34 -77.03854 9911940 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04638 2854584 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 4362890 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -90.03384 1422298 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" -91.0542 13867099 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05754 1650893 -93.06986 1244081 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -96.00275 1172523 -103.05417 1019380 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.04942 4766652 "Theoretical m/z 104.049472, Mass diff 0 (0.5 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-H]+, Rule of HR True" -105.05729 9626220 "Theoretical m/z 105.057303, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" -106.06509 9434674 "Theoretical m/z 106.065128, Mass diff 0 (0.36 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" -107.07289 3519172 "Theoretical m/z 107.072953, Mass diff 0 (0.59 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" -109.01062 4782282 "Theoretical m/z 109.010646, Mass diff 0 (0.24 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -118.06502 5698128 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" -119.08547 1620257 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.0807 19676182 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.10107 1713179 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" -122.00579 1256957 "Theoretical m/z 122.005899, Mass diff 0 (0.89 ppm), SMILES NC1=CC=CC=C1S, Annotation [C6H7NS-3H]+, Rule of HR True" -123.01362 1246112 -134.05994 3095284 "Theoretical m/z 134.060047, Mass diff 0 (0.8 ppm), SMILES O=CN(C1=CC=CC=C1)C, Annotation [C8H9NO-H]+, Rule of HR True" -135.01358 949271 -136.02148 31541668 "Theoretical m/z 136.021543, Mass diff 0 (0.47 ppm), SMILES N1=CSC2=CC=CC=C12, Annotation [C7H5NS+H]+, Rule of HR True" -137.02481 2533103 -138.01724 1434721 -147.06781 2978532 "Theoretical m/z 147.067862, Mass diff 0 (0.35 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-2H]+, Rule of HR False" -148.07555 6143927 "Theoretical m/z 148.075687, Mass diff 0 (0.93 ppm), SMILES O=C(N(C1=CC=CC=C1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" -150.00072 2031417 "Theoretical m/z 150.000812, Mass diff 0 (0.61 ppm), SMILES OC2=NC1=CC=CC=C1S2, Annotation [C7H5NOS-H]+, Rule of HR True" -151.00856 1882259 -164.01634 3960766 "Theoretical m/z 164.016468, Mass diff 0 (0.78 ppm), SMILES N=2C1=CC=CC=C1SC=2OC, Annotation [C8H7NOS-H]+, Rule of HR True" -191.00372 2454418 -192.01122 93661608 "Theoretical m/z 192.011371, Mass diff 0 (0.79 ppm), SMILES O=CCOC2=NC1=CC=CC=C1S2, Annotation [C9H7NO2S-H]+, Rule of HR True" -193.01466 9199599 -194.00702 4554545 - -NAME: Methoprotryne -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2207.7 -PRECURSORMZ: 271.14609 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H21N5OS -INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)NCCCOC)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 56 -68.02429 3237640 "Theoretical m/z 68.024322, Mass diff 0 (0.46 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.04467 1980843 "Theoretical m/z 69.044725, Mass diff 0 (0.79 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -74.00584 1805669 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 1759297 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98547 1185018 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.05421 1017056 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -99.00109 1916721 "Theoretical m/z 99.001146, Mass diff 0 (0.56 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S-3H]+, Rule of HR True" -103.03242 1646691 "Theoretical m/z 103.032446, Mass diff 0 (0.25 ppm), SMILES N=C(N=C)SC, Annotation [C3H6N2S+H]+, Rule of HR True" -104.53618 1280731 -110.07122 1047715 "Theoretical m/z 110.071275, Mass diff 0 (0.5 ppm), SMILES N=CN=CNC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.06647 2805160 "Theoretical m/z 111.067071, Mass diff 0 (0 ppm), Formula C4H7N4" -116.0276 1452935 "Theoretical m/z 116.027691, Mass diff 0 (0.78 ppm), SMILES N=C(N=CN)SC, Annotation [C3H7N3S-H]+, Rule of HR True" -123.06644 1248443 "Theoretical m/z 123.066527, Mass diff 0 (0.71 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-5H]+, Rule of HR True" -124.06157 1225469 -125.06952 2271818 -141.02286 1564597 "Theoretical m/z 141.022937, Mass diff 0 (0.55 ppm), SMILES N1=CN=C(N=C1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04334 1918782 "Theoretical m/z 142.043344, Mass diff 0 (0.03 ppm), SMILES N=C(N=CNC(C)C)S, Annotation [C5H11N3S-3H]+, Rule of HR True" -151.09773 1099862 "Theoretical m/z 151.097823, Mass diff 0 (0.62 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" -152.09303 1897605 "Theoretical m/z 152.093067, Mass diff 0 (0.24 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -156.03372 7881362 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -156.04629 3267294 "Theoretical m/z 156.046418, Mass diff 0 (0.82 ppm), SMILES N=1C=NC(=NC=1NC)SC, Annotation [C5H8N4S]+, Rule of HR False" -157.04176 2238600 "Theoretical m/z 157.041672, Mass diff 0 (0.56 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S]+, Rule of HR False" -158.04945 5333777 "Theoretical m/z 158.049498, Mass diff 0 (0.3 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S+H]+, Rule of HR True" -167.03853 3476070 "Theoretical m/z 167.038598, Mass diff 0 (0.41 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-3H]+, Rule of HR True" -167.11647 1715341 "Theoretical m/z 167.116547, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NC)NC(C)C, Annotation [C7H13N5]+, Rule of HR False" -169.05418 3357100 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04941 16538437 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05718 13720702 "Theoretical m/z 171.057313, Mass diff 0 (0.78 ppm), SMILES N=1C(=NC(=NC=1NC)SC)N, Annotation [C5H9N5S]+, Rule of HR False" -172.06044 1454175 -180.12428 2188352 "Theoretical m/z 180.124363, Mass diff 0 (0.46 ppm), SMILES N1=CN=C(N=C1NCC)NC(C)C, Annotation [C8H15N5-H]+, Rule of HR True" -182.0495 2520994 "Theoretical m/z 182.049493, Mass diff 0 (0.04 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -184.06512 19747858 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.06847 1640332 -196.06514 10009453 "Theoretical m/z 196.065133, Mass diff 0 (0.03 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NC, Annotation [C7H13N5S-3H]+, Rule of HR True" -197.08553 1393282 "Theoretical m/z 197.08554, Mass diff 0 (0.05 ppm), SMILES N(=CSC)C(=NCNC(C)C)NC, Annotation [C8H18N4S-5H]+, Rule of HR True" -198.08072 16135952 "Theoretical m/z 198.080783, Mass diff 0 (0.32 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08856 5603662 "Theoretical m/z 199.088609, Mass diff 0 (0.24 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S]+, Rule of HR False" -200.09634 12864764 "Theoretical m/z 200.096434, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S+H]+, Rule of HR True" -201.09956 1093345 -210.08072 1672255 "Theoretical m/z 210.080789, Mass diff 0 (0.33 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" -212.09636 25203208 "Theoretical m/z 212.096439, Mass diff 0 (0.37 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S-H]+, Rule of HR True" -213.10429 16322186 "Theoretical m/z 213.104264, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NC, Annotation [C8H15N5S]+, Rule of HR False" -214.07558 7220538 "Theoretical m/z 214.075702, Mass diff 0 (0.57 ppm), SMILES N=1C(=NC(=NC=1NCCCOC)S)N, Annotation [C7H13N5OS-H]+, Rule of HR True" -224.09634 14646181 "Theoretical m/z 224.096444, Mass diff 0 (0.47 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCC, Annotation [C9H17N5S-3H]+, Rule of HR True" -225.09969 1583058 -226.11198 18376224 "Theoretical m/z 226.112095, Mass diff 0 (0.51 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" -227.11526 1665484 -238.11202 1754669 "Theoretical m/z 238.112642, Mass diff 0 (0 ppm), Formula C10H16N5S" -240.12758 18078464 "Theoretical m/z 240.127735, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCC, Annotation [C10H19N5S-H]+, Rule of HR True" -241.13609 4122948 -242.12337 1217556 -256.12244 99327616 "Theoretical m/z 256.122669, Mass diff 0 (0.89 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCCCOC, Annotation [C10H19N5OS-H]+, Rule of HR True" -257.12598 8494043 -258.11822 3980798 -270.13815 1037804 "Theoretical m/z 270.138856, Mass diff 0 (0 ppm), Formula C11H20N5OS" -271.14609 1697297 "Theoretical m/z 271.146119, Mass diff 0 (0.11 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)NCCCOC, Annotation [C11H21N5OS]+, Rule of HR False" - -NAME: Metribuzin -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1876.1 -PRECURSORMZ: 214.0882 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H14N4OS -INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=NN=C(N(C1=O)N)SC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -67.05419 801538 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.0083 667030 "Theoretical m/z 69.00834, Mass diff 0 (0.58 ppm), SMILES O=CC=NN, Annotation [C2H4N2O-3H]+, Rule of HR True" -69.06983 1162671 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -74.00584 2005692 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -81.06986 672590 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.06508 4658182 "Theoretical m/z 82.065125, Mass diff 0 (-0.54 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" -83.08547 697491 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -87.99635 1226043 "Theoretical m/z 87.996393, Mass diff 0 (0.48 ppm), SMILES N=C(NN)S, Annotation [CH5N3S-3H]+, Rule of HR True" -89.01673 2175450 "Theoretical m/z 89.016796, Mass diff 0 (0.74 ppm), SMILES N=C(N)SC, Annotation [C2H6N2S-H]+, Rule of HR True" -103.01981 1491654 "Theoretical m/z 103.019865, Mass diff 0 (0.54 ppm), SMILES N=C(NN)SC, Annotation [C2H7N3S-2H]+, Rule of HR False" -108.0443 754066 "Theoretical m/z 108.044939, Mass diff 0 (0 ppm), Formula C6H6NO" -110.06 3538339 "Theoretical m/z 110.060037, Mass diff 0 (0.34 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" -111.06778 1006754 "Theoretical m/z 111.067862, Mass diff 0 (0.74 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-2H]+, Rule of HR False" -114.03716 647022 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" -114.99599 2333842 "Theoretical m/z 114.996057, Mass diff 0 (0.58 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" -128.02757 2936982 "Theoretical m/z 128.028243, Mass diff 0 (0 ppm), Formula C4H6N3S" -144.04634 5106646 "Theoretical m/z 144.04831, Mass diff 0.001 (0 ppm), Formula C6H10NOS" -150.06609 720383 "Theoretical m/z 150.066186, Mass diff 0 (0.64 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-3H]+, Rule of HR True" -151.07391 1992911 -152.08179 766927 "Theoretical m/z 152.081836, Mass diff 0 (0.3 ppm), SMILES O=C1NC=NN=C1C(C)(C)C, Annotation [C7H11N3O-H]+, Rule of HR True" -153.04797 1845811 "Theoretical m/z 153.048644, Mass diff 0 (0 ppm), Formula C7H9N2S" -154.0432 1285874 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" -170.07484 744977 "Theoretical m/z 170.07464, Mass diff 0 (1.18 ppm), SMILES N(N=C(N)SC)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" -171.06978 4384938 "Theoretical m/z 171.069894, Mass diff 0 (0.67 ppm), SMILES N(N=C(NN)S)=CC(C)(C)C, Annotation [C6H14N4S-3H]+, Rule of HR True" -172.04121 682222 -182.03812 5648458 "Theoretical m/z 182.038263, Mass diff 0 (0.78 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-3H]+, Rule of HR True" -183.0416 674473 -184.05385 626962 "Theoretical m/z 184.053913, Mass diff 0 (0.34 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)S, Annotation [C7H11N3OS-H]+, Rule of HR True" -185.08546 1371681 "Theoretical m/z 185.085534, Mass diff 0 (0.4 ppm), SMILES N(N=C(NN)SC)=CC(C)(C)C, Annotation [C7H16N4S-3H]+, Rule of HR True" -196.05399 825545 "Theoretical m/z 196.054458, Mass diff 0 (0 ppm), Formula C8H10N3OS" -198.06944 59767564 "Theoretical m/z 198.069553, Mass diff 0 (0.57 ppm), SMILES O=C1NC(=NN=C1C(C)(C)C)SC, Annotation [C8H13N3OS-H]+, Rule of HR True" -199.07274 7960546 -200.065 2721404 - -NAME: Prometryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1894.1 -PRECURSORMZ: 241.13536 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5S -INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)NC1=NC(=NC(=N1)SC)NC(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 55 -68.0243 4663041 "Theoretical m/z 68.024872, Mass diff 0 (0 ppm), Formula C2H2N3" -69.04468 4885187 "Theoretical m/z 69.044725, Mass diff 0 (0.65 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -74.00586 2434556 "Theoretical m/z 74.005893, Mass diff 0 (0.45 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 2455075 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98547 2802096 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.05421 1435098 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.01961 1485381 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -94.03994 3073549 "Theoretical m/z 94.040522, Mass diff 0 (0 ppm), Formula C4H4N3" -95.03519 1454417 "Theoretical m/z 95.035771, Mass diff 0 (0 ppm), Formula C3H3N4" -99.0011 1505298 "Theoretical m/z 99.001146, Mass diff 0 (0.46 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00895 1210374 -102.01202 1066587 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -105.54401 7329300 -110.07125 4874787 "Theoretical m/z 110.071275, Mass diff 0 (0.23 ppm), SMILES N=C(N=C)NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" -111.0539 8469886 -112.06168 965425 "Theoretical m/z 112.06232, Mass diff 0 (0 ppm), Formula C3H6N5" -116.02763 2652706 "Theoretical m/z 116.027691, Mass diff 0 (0.52 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -117.04802 1787933 "Theoretical m/z 117.048644, Mass diff 0 (0 ppm), Formula C4H9N2S" -125.08212 1553684 "Theoretical m/z 125.082177, Mass diff 0 (0.46 ppm), SMILES N=C(N=CN)NC(C)C, Annotation [C5H12N4-3H]+, Rule of HR True" -127.00721 2344430 "Theoretical m/z 127.007293, Mass diff 0 (0.65 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -136.06171 1044891 "Theoretical m/z 136.06232, Mass diff 0 (0 ppm), Formula C5H6N5" -137.08211 1214460 "Theoretical m/z 137.082172, Mass diff 0 (0.45 ppm), SMILES N=1C=NC(=NC=1)NC(C)C, Annotation [C6H10N4-H]+, Rule of HR True" -141.02283 1521055 "Theoretical m/z 141.022937, Mass diff 0 (0.76 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S-H]+, Rule of HR True" -142.04332 5096922 "Theoretical m/z 142.043344, Mass diff 0 (0.17 ppm), SMILES N=C(N=CS)NC(C)C, Annotation [C5H11N3S-3H]+, Rule of HR True" -143.03851 1509114 "Theoretical m/z 143.038587, Mass diff 0 (0.54 ppm), SMILES N=1C=NC(=NC=1N)SC, Annotation [C4H6N4S+H]+, Rule of HR True" -151.09767 964083 "Theoretical m/z 151.097823, Mass diff 0 (1.01 ppm), SMILES N=C(N=CNCC)NC(C)C, Annotation [C7H16N4-5H]+, Rule of HR True" -152.02762 2442048 "Theoretical m/z 152.028243, Mass diff 0 (0 ppm), Formula C6H6N3S" -152.093 6106622 "Theoretical m/z 152.093067, Mass diff 0 (0.44 ppm), SMILES N1=CN=C(N=C1N)NC(C)C, Annotation [C6H11N5-H]+, Rule of HR True" -153.10071 955094 -156.03369 4671796 "Theoretical m/z 156.033847, Mass diff 0 (1.01 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.04161 5455114 -157.0542 1713158 "Theoretical m/z 157.054239, Mass diff 0 (0.25 ppm), SMILES N=C(N=C(N)NC(C)C)S, Annotation [C5H12N4S-3H]+, Rule of HR True" -166.10872 3766818 "Theoretical m/z 166.108718, Mass diff 0 (0.01 ppm), SMILES N=C(N=C(N)NCC)NC(C)C, Annotation [C7H17N5-5H]+, Rule of HR True" -167.11652 1286516 -169.05418 10233495 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N1=CN=C(N=C1NC(C)C)S, Annotation [C6H10N4S-H]+, Rule of HR True" -171.0566 874144 -182.04953 1008481 "Theoretical m/z 182.049493, Mass diff 0 (0.2 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-3H]+, Rule of HR True" -183.0699 1001339 "Theoretical m/z 183.069889, Mass diff 0 (0.06 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S-H]+, Rule of HR True" -184.06512 84709392 "Theoretical m/z 184.065143, Mass diff 0 (0.13 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.0854 11696520 "Theoretical m/z 185.085539, Mass diff 0 (0.75 ppm), SMILES N1=CN=C(N=C1NC(C)C)SC, Annotation [C7H12N4S+H]+, Rule of HR True" -186.06079 3904119 -198.08076 5564978 "Theoretical m/z 198.080783, Mass diff 0 (0.12 ppm), SMILES N1=C(N=C(N=C1NC(C)C)SC)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08852 24254688 -200.09184 2267287 -201.08435 1064042 -208.15568 889841 "Theoretical m/z 208.156221, Mass diff 0 (0 ppm), Formula C10H18N5" -210.08067 1173850 "Theoretical m/z 210.080789, Mass diff 0 (0.57 ppm), SMILES N1=C(N=C(N=C1NC(C)C)S)NCC, Annotation [C8H15N5S-3H]+, Rule of HR True" -224.09645 1131748 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" -226.11194 45646604 "Theoretical m/z 226.112095, Mass diff 0 (0.68 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)S)NC(C)C, Annotation [C9H17N5S-H]+, Rule of HR True" -227.1151 4563683 -228.10759 2150186 -240.12764 5354142 "Theoretical m/z 240.128292, Mass diff 0 (0 ppm), Formula C10H18N5S" -241.13536 64465888 "Theoretical m/z 241.13556, Mass diff 0 (0.83 ppm), SMILES N=1C(=NC(=NC=1NC(C)C)SC)NC(C)C, Annotation [C10H19N5S]+, Rule of HR False" -242.13878 7597421 -243.13116 2947180 - -NAME: Propargite_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2426.8 -PRECURSORMZ: 350.15448 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O4S -INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -77.03854 779979 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05419 1498338 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 1786534 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05419 2018316 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06987 244543 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.08548 845730 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -105.06986 793528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04907 4399366 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 370940 -109.10114 332901 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -115.05417 793520 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 802699 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07758 275263 -119.04905 421262 "Theoretical m/z 119.049142, Mass diff 0 (0.77 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.0647 1076980 "Theoretical m/z 121.064792, Mass diff 0 (0.76 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -129.06976 267886 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.04909 1090078 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05692 905429 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06473 508552 "Theoretical m/z 133.064798, Mass diff 0 (0.51 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07248 268502 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08029 23095322 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 2209862 -137.09599 316792 "Theoretical m/z 137.096098, Mass diff 0 (0.79 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O+H]+, Rule of HR True" -145.0647 459215 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" -149.09601 401605 "Theoretical m/z 149.096088, Mass diff 0 (0.52 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10384 1511618 -161.09601 630059 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -173.09605 6407118 "Theoretical m/z 173.096099, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" -174.09938 769866 -175.11168 943601 "Theoretical m/z 175.111749, Mass diff 0 (0.39 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" -201.05788 455517 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" -215.14302 903595 "Theoretical m/z 215.143035, Mass diff 0 (0.07 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CCCCC, Annotation [C15H24O-5H]+, Rule of HR True" -231.13788 1473476 "Theoretical m/z 231.137954, Mass diff 0 (0.32 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" -233.15349 412831 "Theoretical m/z 233.153604, Mass diff 0 (0.49 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" -246.16138 275709 -248.17697 1229712 -252.08124 308439 -257.22629 625929 -298.26538 1492759 -299.26819 279422 -335.1308 1240146 "Theoretical m/z 335.131158, Mass diff 0 (1.07 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" -336.13422 277221 -350.15448 1752990 "Theoretical m/z 350.154633, Mass diff 0 (0.44 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" -351.15787 379100 - -NAME: Propargite_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2429.5 -PRECURSORMZ: 350.15442 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H26O4S -INCHIKEY: ZYHMJXZULPZUED-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -77.03853 2115179 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05419 3994768 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 6227834 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -91.05419 6013970 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06987 1057452 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -95.0855 1864389 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -103.05418 1119646 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -105.06986 1985952 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04907 10050027 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 764883 -115.05418 1909072 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 2358374 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07758 720160 -119.0491 1078581 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06471 2276538 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES O(C1=CC=CC=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -129.06978 566676 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07765 536101 -131.04909 1976360 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05692 1361339 "Theoretical m/z 132.056973, Mass diff 0 (0.4 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06476 1040249 "Theoretical m/z 133.064798, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07257 551605 "Theoretical m/z 134.072623, Mass diff 0 (0.39 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08029 49002268 "Theoretical m/z 135.080448, Mass diff 0 (1.17 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08368 4826461 -145.06471 975978 "Theoretical m/z 145.064788, Mass diff 0 (0.54 ppm), SMILES O(C1=CC=C(C=C1)C(C)C)C, Annotation [C10H14O-5H]+, Rule of HR True" -149.09605 725338 "Theoretical m/z 149.096088, Mass diff 0 (0.26 ppm), SMILES OC1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14O-H]+, Rule of HR True" -150.10384 3189173 -161.09599 995348 "Theoretical m/z 161.096094, Mass diff 0 (0.64 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -173.09607 11496317 "Theoretical m/z 173.096099, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-5H]+, Rule of HR True" -174.09935 1474590 -175.11166 1373165 "Theoretical m/z 175.111749, Mass diff 0 (0.51 ppm), SMILES O(C1=CC=C(C=C1)C(C)(C)C)CC, Annotation [C12H18O-3H]+, Rule of HR True" -201.05788 763159 "Theoretical m/z 201.057987, Mass diff 0 (0.53 ppm), SMILES O=S(OCC#C)OC1CCCCC1, Annotation [C9H14O3S-H]+, Rule of HR True" -231.13791 3823428 "Theoretical m/z 231.137954, Mass diff 0 (0.19 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-5H]+, Rule of HR True" -232.14111 578154 -233.15352 914475 "Theoretical m/z 233.153604, Mass diff 0 (0.36 ppm), SMILES OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C15H24O2-3H]+, Rule of HR True" -246.16122 689443 -248.17691 2648982 -335.13077 1641920 "Theoretical m/z 335.131158, Mass diff 0 (1.16 ppm), SMILES O=S(OCC#C)OC(COC1=CC=C(C=C1)C(C)(C)C)CCC, Annotation [C18H26O4S-3H]+, Rule of HR True" -350.15442 3318070 "Theoretical m/z 350.154633, Mass diff 0 (0.61 ppm), SMILES O=S(OCC#C)OC2CCCCC2(OC1=CC=C(C=C1)C(C)(C)C), Annotation [C19H26O4S]+, Rule of HR False" - -NAME: Thiofanox -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1214.2 -PRECURSORMZ: 216.09338 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H18N2O2S -INCHIKEY: FZSVSABTBYGOQH-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(=NOC(=O)NC)CSC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 24 -75.02605 60416 "Theoretical m/z 75.026294, Mass diff 0 (3.26 ppm), SMILES CCSC, Annotation [C3H8S-H]+, Rule of HR True" -77.0053 4178080 "Theoretical m/z 77.006111, Mass diff 0 (0 ppm), Formula C2H5OS" -78.04639 203694 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.00215 264803 -79.05421 120473 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -87.02605 49081 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" -87.04398 46357 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.0385 85096 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.01586 1146694 "Theoretical m/z 95.016675, Mass diff 0 (0 ppm), Formula C2H7O2S" -99.04394 55321 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -103.05421 256537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -119.05223 1899486 "Theoretical m/z 119.053061, Mass diff 0 (0 ppm), Formula C5H11OS" -120.05181 108943 -121.0647 93105 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.04709 79867 "Theoretical m/z 123.047976, Mass diff 0 (0 ppm), Formula C4H11O2S" -137.06277 311484 "Theoretical m/z 137.060255, Mass diff -0.003 (0 ppm), Formula C8H9O2" -139.05409 46318 "Theoretical m/z 139.054124, Mass diff -0.001 (0 ppm), Formula C3H11N2O2S" -147.08353 182780 "Theoretical m/z 147.084361, Mass diff 0 (0 ppm), Formula C7H15OS" -161.09917 2048650 "Theoretical m/z 161.100011, Mass diff 0 (0 ppm), Formula C8H17OS" -162.10258 255999 -163.09595 84577 -229.16202 45048 -326.96558 105184 -415.03626 53962 - -NAME: Cyazofamid -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2429.8 -PRECURSORMZ: 324.04407 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H13ClN4O2S -INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 65 -68.05757 30051 -72.08885 21557 -75.02291 44336 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -76.03074 24724 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" -96.09329 68699 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -98.0362 100837 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" -98.10448 52182 -101.05969 35187 "Theoretical m/z 101.059708, Mass diff 0 (-0.17 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" -102.04636 120422 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.05417 590940 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" -104.06197 159550 "Theoretical m/z 104.062048, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" -108.0113 2013884 "Theoretical m/z 108.011379, Mass diff 0 (0.73 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" -110.00713 82522 -126.03108 46272 "Theoretical m/z 126.032181, Mass diff 0.001 (0 ppm), Formula C3H9ClNO2" -126.06741 71158 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -137.01483 44300 "Theoretical m/z 137.015247, Mass diff 0 (3.04 ppm), SMILES C1=CC=C(C=C1)C=CCl, Annotation [C8H7Cl-H]+, Rule of HR True" -144.05693 57114 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -148.088 47403 "Theoretical m/z 148.087472, Mass diff -0.001 (0 ppm), Formula C8H10N3" -148.12448 73111 -153.06973 30191 "Theoretical m/z 153.069227, Mass diff 0 (3.29 ppm), SMILES O=S(=O)(NCC)N(C)C, Annotation [C4H12N2O2S+H]+, Rule of HR True" -154.9716 20188 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" -155.06027 239677 "Theoretical m/z 155.060378, Mass diff 0 (0.7 ppm), SMILES N#CCNCC1=CC=C(C=C1)C, Annotation [C10H12N2-5H]+, Rule of HR True" -157.10114 38775 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -164.02603 206900 "Theoretical m/z 164.026147, Mass diff 0 (0.71 ppm), SMILES NC(=CCl)C1=CC=C(C=C1)C, Annotation [C9H10ClN-3H]+, Rule of HR True" -165.06987 41795 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.02319 21663 -166.07762 74544 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -170.07248 39014 -179.0854 42134 "Theoretical m/z 179.082053, Mass diff -0.004 (0 ppm), Formula C9H11N2O2" -181.06401 28108 "Theoretical m/z 181.063452, Mass diff 0.001 (3.08 ppm), SMILES N#CC1=NC=C(N1)C2=CC=C(C=C2)C, Annotation [C11H9N3-2H]+, Rule of HR False" -181.0856 50782 "Theoretical m/z 181.085614, Mass diff -0.001 (0 ppm), Formula C5H14ClN4O" -181.10103 72555 "Theoretical m/z 181.097703, Mass diff -0.004 (0 ppm), Formula C9H13N2O2" -185.09599 65187 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -185.13236 21304 -189.06988 45771 "Theoretical m/z 189.069774, Mass diff -0.001 (0 ppm), Formula C7H13N2O2S" -191.00096 26266 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.17926 30623 -192.09311 33802 -195.04706 62914 "Theoretical m/z 195.044604, Mass diff -0.003 (0 ppm), Formula C13H7O2" -195.08011 21798 -199.04224 161760 "Theoretical m/z 199.042035, Mass diff -0.001 (0 ppm), Formula C4H12ClN4OS" -200.04561 24380 -205.19524 31504 -210.99072 34650 -211.07527 27111 "Theoretical m/z 211.075049, Mass diff -0.001 (0 ppm), Formula C9H12ClN4" -212.08301 50252 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" -214.09418 27395 "Theoretical m/z 214.098037, Mass diff 0.003 (0 ppm), Formula C12H12N3O" -214.99512 20626 "Theoretical m/z 214.993353, Mass diff -0.002 (0 ppm), Formula C9H8ClO2S" -216.0323 127328 "Theoretical m/z 216.032306, Mass diff 0 (0.03 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3-H]+, Rule of HR True" -217.04033 283370 "Theoretical m/z 217.040131, Mass diff 0 (0.92 ppm), SMILES N#CC1=NC(=C(N1)C2=CC=C(C=C2)C)Cl, Annotation [C11H8ClN3]+, Rule of HR False" -217.19499 23481 -218.0293 271966 "Theoretical m/z 218.027574, Mass diff -0.002 (0 ppm), Formula C11H8NO2S" -219.03726 79008 -219.13796 22666 -223.0972 45096 "Theoretical m/z 223.098371, Mass diff 0.001 (0 ppm), Formula C13H11N4" -223.13254 31991 -227.07349 135972 "Theoretical m/z 227.069964, Mass diff -0.004 (0 ppm), Formula C9H12ClN4O" -241.08882 35006 "Theoretical m/z 241.085614, Mass diff -0.004 (0 ppm), Formula C10H14ClN4O" -255.12271 33345 -324.04407 507207 "Theoretical m/z 324.044221, Mass diff 0 (0.47 ppm), SMILES N#CC2=NC(=C(C1=CC=C(C=C1)C)N2S(=O)(=O)N(C)C)Cl, Annotation [C13H13ClN4O2S]+, Rule of HR False" -341.01776 29535 -342.01791 27852 -355.06961 31833 -415.03693 20381 -429.08835 22286 - -NAME: Ethiprole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2434.5 -PRECURSORMZ: 395.79877 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H9Cl2F3N4OS -INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N -INCHI: -SMILES: CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 268 -67.05418 8251 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.03342 17402 "Theoretical m/z 69.033493, Mass diff 0 (-1.06 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" -75.02291 36378 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -77.03853 78164 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 17703 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.04977 5693 -80.06197 10146 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" -85.02835 11226 -88.05182 24016 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" -89.03852 24315 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -92.06199 13834 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" -93.06987 27387 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.94124 8717 -94.07764 26848 "Theoretical m/z 94.078051, Mass diff 0 (0 ppm), Formula C2H9FN3" -95.0491 16742 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -96.05685 16645 -96.09328 12804 -97.06475 21584 "Theoretical m/z 97.064789, Mass diff 0 (-0.4 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -98.03619 34828 "Theoretical m/z 98.035437, Mass diff -0.001 (0 ppm), Formula C3H4N3O" -99.04399 11154 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" -99.9823 5766 -100.05171 16567 "Theoretical m/z 100.051087, Mass diff -0.001 (0 ppm), Formula C3H6N3O" -100.12007 9856 -105.06985 31159 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.04909 17709 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.0113 68506 "Theoretical m/z 108.00948, Mass diff -0.002 (0 ppm), Formula H5F3NS" -108.09325 16361 -109.02848 8606 -109.06481 9484 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" -110.03622 18730 "Theoretical m/z 110.035437, Mass diff -0.001 (0 ppm), Formula C4H4N3O" -110.10894 16923 -112.05177 16815 "Theoretical m/z 112.051087, Mass diff -0.001 (0 ppm), Formula C4H6N3O" -114.06749 43337 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" -114.53461 5719 -115.03888 12526 "Theoretical m/z 115.039303, Mass diff 0 (0 ppm), Formula C3H9F2S" -115.05416 24575 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06194 17331 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -118.99783 10528 "Theoretical m/z 118.996689, Mass diff -0.002 (0 ppm), Formula C4H4FOS" -120.05692 7537 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" -121.06469 7929 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -123.04389 5804 "Theoretical m/z 123.043749, Mass diff -0.001 (0 ppm), Formula C2H8ClN4" -123.11668 21205 -124.07568 9974 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" -124.12453 13749 -126.03115 7884 -127.05401 32892 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06192 34718 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -130.07761 37721 "Theoretical m/z 130.078051, Mass diff 0 (0 ppm), Formula C5H9FN3" -132.09325 39481 -134.0361 23094 "Theoretical m/z 134.037267, Mass diff 0.001 (0 ppm), Formula C5H9ClNO" -134.07246 32099 "Theoretical m/z 134.072965, Mass diff 0 (0 ppm), Formula C4H9FN3O" -134.9926 10758 "Theoretical m/z 134.993685, Mass diff 0.001 (0 ppm), Formula CH3ClF3N2" -136.08371 8576 -137.04169 16548 "Theoretical m/z 137.042496, Mass diff 0 (0 ppm), Formula C8H9S" -137.13237 39172 -139.03882 10973 "Theoretical m/z 139.039303, Mass diff 0 (0 ppm), Formula C5H9F2S" -139.05406 17928 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.0752 16400 "Theoretical m/z 139.07346, Mass diff -0.002 (0 ppm), Formula C6H10F3" -139.14801 16844 -140.06166 14567 "Theoretical m/z 140.0624, Mass diff 0 (0 ppm), Formula C6H7FN3" -141.06975 21894 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.01015 33076 "Theoretical m/z 143.01086, Mass diff 0 (0 ppm), Formula C7H2F3" -143.08546 21197 -146.93822 5065 "Theoretical m/z 146.940445, Mass diff 0.002 (0 ppm), Formula C5HCl2O" -147.08031 18727 -148.12456 11841 -149.02324 56941 "Theoretical m/z 149.023653, Mass diff 0 (0 ppm), Formula C6H7F2S" -149.13238 56365 -150.06749 24260 -150.10379 14808 -152.06197 26659 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -153.06972 18588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06023 64218 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -155.97936 13371 "Theoretical m/z 155.979849, Mass diff 0 (0 ppm), Formula C2H4ClFN3S" -156.09329 13530 -156.96846 36715 "Theoretical m/z 156.96903, Mass diff 0 (0 ppm), Formula C4H4ClF2S" -157.10106 34565 -159.08028 18398 -162.14023 19695 -163.14796 39454 -164.02594 5439 "Theoretical m/z 164.026702, Mass diff 0 (0 ppm), Formula C9H7ClN" -164.15599 14829 -164.94885 8132 "Theoretical m/z 164.950106, Mass diff 0.001 (0 ppm), Formula CHClF3N2S" -166.02309 12321 "Theoretical m/z 166.023508, Mass diff 0 (0 ppm), Formula C6H7ClF2N" -166.07764 5619 "Theoretical m/z 166.078051, Mass diff 0 (0 ppm), Formula C8H9FN3" -166.16708 5279 -167.0854 29937 -169.06473 10308 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -169.19496 10286 -170.07246 18951 "Theoretical m/z 170.072965, Mass diff 0 (0 ppm), Formula C7H9FN3O" -172.08806 6244 "Theoretical m/z 172.087472, Mass diff -0.001 (0 ppm), Formula C10H10N3" -173.09592 19037 -174.02461 22540 "Theoretical m/z 174.024571, Mass diff -0.001 (0 ppm), Formula C3H7ClF2N3O" -174.06746 14406 -174.10382 10168 -175.07527 16660 "Theoretical m/z 175.07346, Mass diff -0.002 (0 ppm), Formula C9H10F3" -175.14809 37589 -176.15587 13358 -177.16364 8936 -177.97896 52324 "Theoretical m/z 177.979163, Mass diff 0 (1.14 ppm), SMILES FC(F)(F)C=1C=CC=C(C=1)Cl, Annotation [C7H4ClF3-2H]+, Rule of HR False" -178.96464 5710 "Theoretical m/z 178.965756, Mass diff 0.001 (0 ppm), Formula C2H3ClF3N2S" -179.03384 15450 "Theoretical m/z 179.034217, Mass diff 0 (0 ppm), Formula C7H9F2OS" -179.08533 19592 -179.17928 14629 -180.07742 20150 "Theoretical m/z 180.074857, Mass diff -0.003 (0 ppm), Formula C6H9F3N3" -180.09318 15418 -180.18265 6926 -180.4794 7547 -180.95323 6871 "Theoretical m/z 180.954713, Mass diff 0.001 (0 ppm), Formula C2H2Cl2F3N2" -181.08574 18666 "Theoretical m/z 181.08895, Mass diff 0.003 (0 ppm), Formula C8H10FN4" -181.19476 8153 -182.07149 22910 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" -183.06795 5529 "Theoretical m/z 183.068214, Mass diff 0 (0 ppm), Formula C7H8FN4O" -183.08029 27543 -184.08815 10061 "Theoretical m/z 184.087472, Mass diff -0.001 (0 ppm), Formula C11H10N3" -185.02661 22414 "Theoretical m/z 185.027492, Mass diff 0 (0 ppm), Formula C6H3F2N4O" -185.09598 32856 -186.0074 13199 "Theoretical m/z 186.007956, Mass diff 0 (0 ppm), Formula CH8ClF3N3S" -186.09935 14324 -189.06981 11576 "Theoretical m/z 189.071568, Mass diff 0.001 (0 ppm), Formula C12H10FO" -189.16365 23566 -191.17926 24243 -191.48015 11399 -191.98204 30763 "Theoretical m/z 191.982232, Mass diff 0 (1 ppm), SMILES FC(F)(F)C=1C=CC(N)=C(C=1)Cl, Annotation [C7H5ClF3N-3H]+, Rule of HR True" -193.19507 12843 -193.97964 15046 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" -195.04723 13025 "Theoretical m/z 195.048228, Mass diff 0 (0 ppm), Formula C8H5F2N4" -195.08012 18293 -196.12466 19639 -196.98491 13065 "Theoretical m/z 196.986013, Mass diff 0.001 (0 ppm), Formula C3H6Cl2F3N2" -197.09586 5694 -198.10362 12832 -200.10394 9185 -201.03508 20126 "Theoretical m/z 201.03547, Mass diff 0 (0 ppm), Formula C4H8ClF2N4O" -201.09085 9123 -201.16367 6199 -203.98238 8865 "Theoretical m/z 203.982238, Mass diff 0 (0.7 ppm), SMILES FC(F)(F)C=1C=CC(NC)=C(C=1)Cl, Annotation [C8H7ClF3N-5H]+, Rule of HR True" -205.47783 10370 -205.9794 14342 "Theoretical m/z 205.979752, Mass diff 0 (0 ppm), Formula C13HClN" -209.08073 17976 "Theoretical m/z 209.082721, Mass diff 0.001 (0 ppm), Formula C12H9N4" -209.13245 7875 -209.22617 6387 -210.10358 15653 -210.99071 11001 "Theoretical m/z 210.990828, Mass diff 0 (0 ppm), Formula C6H6ClF2N2S" -212.08308 22801 "Theoretical m/z 212.082387, Mass diff -0.001 (0 ppm), Formula C12H10N3O" -212.94784 141265 "Theoretical m/z 212.948017, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C1=CC(=CC(=C1)Cl)Cl, Annotation [C7H3Cl2F3-H]+, Rule of HR True" -214.94481 112472 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" -215.94792 6780 -216.94215 11851 -217.19514 15494 -218.02919 8369 "Theoretical m/z 218.029656, Mass diff 0 (0 ppm), Formula C8H7ClF2N3" -220.04002 15624 "Theoretical m/z 220.04078, Mass diff 0 (0 ppm), Formula C9H9F3NS" -220.12445 10841 -221.15289 12257 -223.13278 6041 -225.04279 34269 -225.11324 20629 -226.99532 16833 "Theoretical m/z 226.994886, Mass diff 0 (1.91 ppm), SMILES FC(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H6Cl2F2N2+H]+, Rule of HR True" -227.12775 9056 -227.17941 5917 -227.95874 65902 "Theoretical m/z 227.958912, Mass diff 0 (0.75 ppm), SMILES FC(F)(F)C1=CC(=C(N)C(=C1)Cl)Cl, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" -228.09311 14137 -229.95586 40288 "Theoretical m/z 229.956429, Mass diff 0 (0 ppm), Formula C12H2Cl2N" -230.13007 14369 -230.20316 12656 -230.93016 14276 "Theoretical m/z 230.93104, Mass diff 0 (0 ppm), Formula C3H2Cl2FN4OS" -233.15356 13385 -234.08873 21180 "Theoretical m/z 234.084279, Mass diff -0.005 (0 ppm), Formula C12H10F2N3" -235.0964 7907 -236.08307 8524 -238.09848 12764 -239.08525 9559 -240.11415 6509 -240.95404 47887 "Theoretical m/z 240.954172, Mass diff 0 (0.55 ppm), SMILES FC(F)(F)C1=CC(=C(NN)C(=C1)Cl)Cl, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" -241.089 12343 "Theoretical m/z 241.08895, Mass diff -0.001 (0 ppm), Formula C13H10FN4" -241.19461 5302 -242.01894 10477 "Theoretical m/z 242.019964, Mass diff 0 (0 ppm), Formula C9H6F2N3OS" -242.9514 26728 "Theoretical m/z 242.951678, Mass diff 0 (0 ppm), Formula C12HCl2N2" -245.00656 6154 "Theoretical m/z 245.007506, Mass diff 0 (0 ppm), Formula C11F3N4" -248.98863 8799 "Theoretical m/z 248.988936, Mass diff 0 (0 ppm), Formula C11H6ClN2OS" -249.98798 6779 -252.96419 8271 -254.96953 117947 "Theoretical m/z 254.969812, Mass diff 0 (1.11 ppm), SMILES FC(F)(F)C1=CC(=C(NCN)C(=C1)Cl)Cl, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" -255.12251 7095 -255.9252 14483 "Theoretical m/z 255.920221, Mass diff -0.006 (0 ppm), Formula C7H2Cl2F2NOS" -256.9667 73188 "Theoretical m/z 256.967328, Mass diff 0 (0 ppm), Formula C13H3Cl2N2" -258.12503 11525 -258.96399 10241 -262.13477 8431 -262.96524 24757 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" -265.01968 21852 "Theoretical m/z 265.020237, Mass diff 0 (0 ppm), Formula C12H10ClN2OS" -266.9989 13915 "Theoretical m/z 267.001583, Mass diff 0.002 (0 ppm), Formula C8H7Cl2F2N4" -267.15839 5695 -268.05695 19740 -269.97833 7786 -271.24185 6069 -273.25738 15766 -276.28122 7082 -281.05102 14507 -281.17407 5387 -282.05014 7842 -283.24194 5694 -289.97601 40117 "Theoretical m/z 289.976655, Mass diff 0 (0 ppm), Formula C10H4ClF3N3S" -290.29681 8170 -291.0669 29614 -291.30481 6004 -291.97293 11430 -292.07498 16999 -293.17426 5804 -299.06171 8419 "Theoretical m/z 299.057827, Mass diff -0.004 (0 ppm), Formula C12H10F3N4S" -301.01419 29016 "Theoretical m/z 301.013769, Mass diff -0.001 (0 ppm), Formula C8H9ClF3N4OS" -303.01135 10693 "Theoretical m/z 303.012007, Mass diff 0.001 (2.17 ppm), SMILES O=S(C1=CN(N=C1C)C2=C(C=CC=C2Cl)Cl)CC, Annotation [C12H12Cl2N2OS+H]+, Rule of HR True" -304.31116 6187 -314.29718 14867 -314.97134 61315 "Theoretical m/z 314.971904, Mass diff 0 (0 ppm), Formula C11H3ClF3N4S" -316.98697 68774 "Theoretical m/z 316.987554, Mass diff 0 (0 ppm), Formula C11H5ClF3N4S" -318.05374 33849 -318.32812 23101 -318.98297 17041 -319.05713 11382 -323.86356 7073 -323.93741 5356 "Theoretical m/z 323.937683, Mass diff 0 (0 ppm), Formula C10H3Cl2F3N3S" -324.98657 26952 -325.04703 7858 -326.04077 12746 -327.04462 8936 -328.96188 5581 "Theoretical m/z 328.963207, Mass diff 0.001 (4.04 ppm), SMILES N#CC1=NN(C=C1S(=O)C)C=2C=CC(=CC=2Cl)C(F)(F)F, Annotation [C12H7ClF3N3OS-4H]+, Rule of HR False" -331.97388 15146 -332.99124 13839 -343.01477 13421 -344.34369 11228 -344.97595 14924 -346.35904 5398 -348.01459 11585 -348.95126 7209 "Theoretical m/z 348.952381, Mass diff 0.001 (3.21 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)F)Cl, Annotation [C11H6Cl2F2N4OS-H]+, Rule of HR True" -350.94784 78527 "Theoretical m/z 350.949363, Mass diff 0.002 (4.34 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" -351.9556 130410 "Theoretical m/z 351.957188, Mass diff 0.002 (4.51 ppm), SMILES O=S(C(=CNC1=C(C=C(C=C1Cl)C(F)(F)F)Cl)CC)CC, Annotation [C13H14Cl2F3NOS-7H]+, Rule of HR True" -352.94449 70746 -353.95276 68200 -355.06955 19875 -355.94995 17639 -366.94287 503779 "Theoretical m/z 366.942951, Mass diff 0 (0.22 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C11H5Cl2F3N4OS-H]+, Rule of HR True" -367.95023 107553 -368.93976 306247 -369.94724 60288 -370.93658 67303 -374.94784 13049 "Theoretical m/z 374.948582, Mass diff 0 (0 ppm), Formula C13H4Cl2F3N4S" -375.03299 8405 -379.987 73639 -380.9902 9782 -381.98355 74322 -382.97382 8376 "Theoretical m/z 382.974256, Mass diff 0 (1.14 ppm), SMILES N#CC1=NN(C(N)=C1S(=O)C)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl, Annotation [C12H7Cl2F3N4OS+H]+, Rule of HR True" -387.04834 18275 -388.96353 6253 -391.96817 9891 -393.80261 5670 -393.95337 15791 -395.79877 5074 -400.98456 16383 -404.05106 8681 -405.05951 37246 -406.06262 6070 -417.97055 5182 -461.96039 20288 -511.957 14056 -512.94397 30264 -513.95032 8412 -593.14746 5786 - -NAME: Pyridaben -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2723.8 -PRECURSORMZ: 364.13681 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H25ClN2OS -INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -91.05423 15805347 "Theoretical m/z 91.054226, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -104.06203 3091632 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06988 32289046 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -106.07323 2759501 -107.0855 3402150 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" -115.05421 12360427 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06203 4112411 "Theoretical m/z 116.062054, Mass diff 0 (0.21 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06982 35381592 "Theoretical m/z 117.069879, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07314 3237754 -119.0855 40019084 "Theoretical m/z 119.085529, Mass diff 0 (0.24 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" -120.08884 3391971 -128.06198 2307975 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06978 2457736 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.08551 10867861 "Theoretical m/z 131.085519, Mass diff 0 (0.07 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09331 16957646 "Theoretical m/z 132.093344, Mass diff 0 (0.26 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" -133.09668 2190573 -145.1012 4439682 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -147.11674 201206656 "Theoretical m/z 147.116825, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" -148.11998 22855752 -217.01971 5143012 "Theoretical m/z 217.019687, Mass diff 0 (0.1 ppm), SMILES O=C1C(=C(C=NN1C(C)C)SC)Cl, Annotation [C8H11ClN2OS-H]+, Rule of HR True" -308.07434 6999645 -309.08221 30285038 "Theoretical m/z 309.082289, Mass diff 0 (0.25 ppm), SMILES O=C1NN=CC(=C1Cl)SCC2=CC=C(C=C2)C(C)(C)C, Annotation [C15H17ClN2OS+H]+, Rule of HR True" -310.08536 7027391 -311.07904 10965325 -364.13681 6205225 "Theoretical m/z 364.137055, Mass diff 0 (0.67 ppm), SMILES O=C1C(=C(C=NN1C(C)(C)C)SCC2=CC=C(C=C2)C(C)(C)C)Cl, Annotation [C19H25ClN2OS]+, Rule of HR False" -366.13388 2148228 - -NAME: Thiabendazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2074.2 -PRECURSORMZ: 201.03538 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H7N3S -INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 26 -83.99023 286339 "Theoretical m/z 83.990245, Mass diff 0 (0.18 ppm), SMILES N=1C=CSC=1, Annotation [C3H3NS-H]+, Rule of HR True" -85.10114 313117 -90.03381 783227 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05419 405700 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.062 289787 -103.05416 890463 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -111.00108 451105 "Theoretical m/z 111.001148, Mass diff 0 (0.61 ppm), SMILES N=CC=1N=CSC=1, Annotation [C4H4N2S-H]+, Rule of HR True" -120.00273 260949 -129.04462 1976297 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" -130.05249 3026370 -131.08543 250161 -134.00577 249516 "Theoretical m/z 134.006445, Mass diff 0 (0 ppm), Formula C7H4NS" -142.05249 568322 -143.08545 439695 -146.00581 546244 "Theoretical m/z 146.006445, Mass diff 0 (0 ppm), Formula C8H4NS" -147.01358 395850 -147.08031 407355 -156.05543 247921 "Theoretical m/z 156.055627, Mass diff 0 (1.26 ppm), SMILES N(=C)CC1=NC2=CC=CC=C2(N1), Annotation [C9H9N3-3H]+, Rule of HR True" -173.01685 1079083 "Theoretical m/z 173.016794, Mass diff 0 (0.33 ppm), SMILES N1=C(C=CS)NC2=CC=CC=C12, Annotation [C9H8N2S-3H]+, Rule of HR True" -174.02457 24686134 -175.02783 2623701 -176.02028 1179335 -200.02763 478625 "Theoretical m/z 200.028243, Mass diff 0 (0 ppm), Formula C10H6N3S" -201.03538 22162788 "Theoretical m/z 201.035523, Mass diff 0 (0.71 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3(N2), Annotation [C10H7N3S]+, Rule of HR False" -202.03867 2508878 -203.03108 1102010 - -NAME: Tricyclazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2214.6 -PRECURSORMZ: 189.0354 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C9H7N3S -INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N -INCHI: -SMILES: CC1=C2C(=CC=C1)SC3=NN=CN23 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -68.97929 132151 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" -77.03853 166212 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 143880 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -81.98711 116148 -84.00279 162648 -89.03853 225323 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.03382 193373 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" -92.062 342648 -94.99494 128163 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" -95.0491 136932 -103.05415 133537 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -108.00272 206245 -109.01059 392284 "Theoretical m/z 109.010646, Mass diff 0 (0.52 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-H]+, Rule of HR True" -118.05244 1260426 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" -119.99023 155623 "Theoretical m/z 119.990795, Mass diff 0 (0 ppm), Formula C6H2NS" -121.01054 536411 "Theoretical m/z 121.010644, Mass diff 0 (0.86 ppm), SMILES C1=CC(=CC(=C1)S)C, Annotation [C7H8S-3H]+, Rule of HR True" -121.0647 372590 -122.00577 325165 "Theoretical m/z 122.006445, Mass diff 0 (0 ppm), Formula C6H4NS" -131.07291 275310 -131.08545 207716 -132.08073 131971 -134.00577 489349 "Theoretical m/z 134.005899, Mass diff 0 (0.96 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-3H]+, Rule of HR True" -135.01358 2071023 -136.02147 410656 "Theoretical m/z 136.021549, Mass diff 0 (0.58 ppm), SMILES C1=CC=C2C(=C1)NCS2, Annotation [C7H7NS-H]+, Rule of HR True" -137.00943 179777 -147.00099 490442 "Theoretical m/z 147.001138, Mass diff 0 (1.01 ppm), SMILES N=C2NC1=CC=CC=C1S2, Annotation [C7H6N2S-3H]+, Rule of HR True" -161.01671 5690436 "Theoretical m/z 161.016794, Mass diff 0 (0.52 ppm), SMILES N=C2NC1=C(C=CC=C1S2)C, Annotation [C8H8N2S-3H]+, Rule of HR True" -162.02444 3856141 -163.0124 253311 -163.0278 508972 -164.02029 272237 -180.03508 1148344 -189.0354 11099582 "Theoretical m/z 189.035523, Mass diff 0 (0.65 ppm), SMILES N=1N=C3N(C=1)C2=C(C=CC=C2S3)C, Annotation [C9H7N3S]+, Rule of HR False" -190.03871 1110574 -191.03117 498743 -221.08437 118639 -225.04279 116388 -429.08874 158445 - -NAME: Simetryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1890.9 -PRECURSORMZ: 213.104 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C8H15N5S -INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NCC -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 50 -68.02428 5301770 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -69.04464 1326294 "Theoretical m/z 69.044725, Mass diff 0 (1.23 ppm), SMILES N=CNCC, Annotation [C3H8N2-3H]+, Rule of HR True" -71.0603 1538445 "Theoretical m/z 71.060375, Mass diff 0 (1.05 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" -74.00583 1437002 "Theoretical m/z 74.005893, Mass diff 0 (0.86 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -84.98544 2908110 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -91.52832 1749181 -93.01952 1264586 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05552 7523309 "Theoretical m/z 96.05562, Mass diff 0 (1.04 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -97.06334 1806246 -99.00104 1700794 "Theoretical m/z 99.001146, Mass diff 0 (1.07 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -100.00885 1178503 -103.03235 3063134 "Theoretical m/z 103.032446, Mass diff 0 (0.93 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" -111.06641 4029178 "Theoretical m/z 111.066522, Mass diff 0 (1.01 ppm), SMILES N=C(N=CN)NCC, Annotation [C4H10N4-3H]+, Rule of HR True" -113.01662 1213284 "Theoretical m/z 113.016791, Mass diff 0 (1.52 ppm), SMILES N(=CS)CNCC, Annotation [C4H10N2S-5H]+, Rule of HR True" -115.05412 845794 -122.07105 1383820 "Theoretical m/z 122.071822, Mass diff 0 (0 ppm), Formula C6H8N3" -123.06634 3063608 "Theoretical m/z 123.066524, Mass diff 0 (1.5 ppm), SMILES N=1C=NC(=NC=1)NCC, Annotation [C5H8N4-H]+, Rule of HR True" -124.08672 1066547 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" -128.02753 3319334 "Theoretical m/z 128.027693, Mass diff 0 (1.27 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -137.08205 3039108 "Theoretical m/z 137.082721, Mass diff 0 (0 ppm), Formula C6H9N4" -138.07727 6431748 "Theoretical m/z 138.077427, Mass diff 0 (1.13 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08507 2567809 -140.0929 1579200 "Theoretical m/z 140.093077, Mass diff 0 (1.26 ppm), SMILES N1=CN=C(N=C1N)NCC, Annotation [C5H9N5+H]+, Rule of HR True" -142.03067 1518133 -149.08202 1086193 "Theoretical m/z 149.082721, Mass diff 0 (0 ppm), Formula C7H9N4" -152.09294 5008555 "Theoretical m/z 152.093067, Mass diff 0 (0.83 ppm), SMILES N1=CN=C(N=C1NC)NCC, Annotation [C6H11N5-H]+, Rule of HR True" -153.0963 877431 -155.03839 22592358 "Theoretical m/z 155.038593, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1NCC)S, Annotation [C5H8N4S-H]+, Rule of HR True" -156.03352 2989869 "Theoretical m/z 156.033847, Mass diff 0 (2.1 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -157.0415 2777219 -166.10864 1246894 "Theoretical m/z 166.108722, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=NC=1NCC)NCC, Annotation [C7H13N5-H]+, Rule of HR True" -167.11642 4123798 -170.04933 23396956 "Theoretical m/z 170.049488, Mass diff 0 (0.93 ppm), SMILES N1=C(N=C(N=C1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05255 2236695 -171.06961 1136092 "Theoretical m/z 171.069899, Mass diff 0 (1.69 ppm), SMILES N1=CN=C(N=C1NCC)SC, Annotation [C6H10N4S+H]+, Rule of HR True" -172.0451 1037854 -175.1116 1430070 -177.09084 1533774 -180.12419 3837925 "Theoretical m/z 180.12492, Mass diff 0 (0 ppm), Formula C8H14N5" -185.07282 11778116 -186.07616 809268 -189.12718 1546306 -196.07754 1672238 -198.08061 12631119 "Theoretical m/z 198.080783, Mass diff 0 (0.88 ppm), SMILES N=1C(=NC(=NC=1NCC)S)NCC, Annotation [C7H13N5S-H]+, Rule of HR True" -205.08585 2464707 -212.09633 7568302 "Theoretical m/z 212.096991, Mass diff 0 (0 ppm), Formula C8H14N5S" -213.10403 80881376 "Theoretical m/z 213.104264, Mass diff 0 (1.1 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)NCC, Annotation [C8H15N5S]+, Rule of HR False" -214.10725 8063588 -215.09985 3856621 -217.15849 1351020 - -NAME: Sulfentrazone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2507.8 -PRECURSORMZ: 385.98114 -PRECURSORTYPE: [M-CH3]+. -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H10Cl2F2N4O3S -INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N -INCHI: -SMILES: CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 115 -71.08549 557891 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.00361 467181 "Theoretical m/z 74.003671, Mass diff 0 (0.82 ppm), SMILES O=CNCF, Annotation [C2H4FNO-3H]+, Rule of HR True" -75.01029 375950 -76.01815 814341 -78.9848 306842 "Theoretical m/z 78.984829, Mass diff 0 (0.36 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" -84.98387 344800 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" -85.10115 815174 -85.97912 381334 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" -88.0181 527646 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" -92.03059 1192734 "Theoretical m/z 92.030633, Mass diff 0 (0.47 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" -96.98393 821851 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -97.97919 304365 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" -98.98082 278786 -99.11675 237546 -101.0134 1694055 "Theoretical m/z 101.013973, Mass diff 0 (0 ppm), Formula C6HN2" -103.02903 1113800 "Theoretical m/z 103.029623, Mass diff 0 (0 ppm), Formula C6H3N2" -106.94493 390109 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.94192 257934 -109.97916 4839002 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" -110.98692 699361 "Theoretical m/z 110.987377, Mass diff 0 (0 ppm), Formula HClFN4" -111.97617 1977182 "Theoretical m/z 111.976558, Mass diff 0 (0 ppm), Formula C2HClF2N" -112.98998 978263 "Theoretical m/z 112.990651, Mass diff 0 (0 ppm), Formula C4H2ClN2" -114.03377 250977 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -114.0675 251516 "Theoretical m/z 114.06808, Mass diff 0 (0 ppm), Formula C6H10O2" -114.98707 260878 -118.94502 297177 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" -122.99956 234495 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -123.99484 1358908 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" -125.99178 691132 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" -125.99784 256749 "Theoretical m/z 125.997989, Mass diff 0 (0 ppm), Formula C8NO" -127.98965 659915 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" -133.95581 271801 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" -136.99004 4692307 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" -137.99785 840082 "Theoretical m/z 137.997989, Mass diff 0 (0 ppm), Formula C9NO" -138.98704 2299269 "Theoretical m/z 138.987457, Mass diff 0 (0 ppm), Formula C3H2ClF2N2" -139.0056 657030 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99486 272110 "Theoretical m/z 139.994795, Mass diff -0.001 (0 ppm), Formula C6F2NO" -145.10109 634058 -145.9558 7225264 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" -146.95914 443818 -147.95279 4636786 "Theoretical m/z 147.953236, Mass diff 0 (0 ppm), Formula C2H2Cl2F2N" -148.95618 265820 -149.9499 717142 -155.00055 1507119 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" -156.99768 528836 "Theoretical m/z 156.99842, Mass diff 0 (0 ppm), Formula C4H2FN4S" -157.95578 1403172 "Theoretical m/z 157.95588, Mass diff 0 (0.64 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-3H]+, Rule of HR True" -158.96352 355881 "Theoretical m/z 158.963706, Mass diff 0 (1.17 ppm), SMILES NC1=CC=C(C=C1Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" -159.95282 1085888 "Theoretical m/z 159.953236, Mass diff 0 (0 ppm), Formula C3H2Cl2F2N" -160.96675 545598 "Theoretical m/z 160.967328, Mass diff 0 (0 ppm), Formula C5H3Cl2N2" -161.95 246596 -162.96384 250520 "Theoretical m/z 162.964135, Mass diff 0 (0 ppm), Formula C2H3Cl2F2N2" -163.96631 1101126 "Theoretical m/z 163.966994, Mass diff 0 (0 ppm), Formula C5H4Cl2NO" -164.98502 255610 "Theoretical m/z 164.985565, Mass diff 0 (0 ppm), Formula C7H2ClN2O" -165.96341 699001 "Theoretical m/z 165.963801, Mass diff 0 (0 ppm), Formula C2H4Cl2F2NO" -172.96674 2491820 "Theoretical m/z 172.966775, Mass diff 0 (0.2 ppm), SMILES NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" -173.95081 1595730 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" -174.96374 1689243 "Theoretical m/z 174.964135, Mass diff 0 (0 ppm), Formula C3H3Cl2F2N2" -175.94777 1120210 "Theoretical m/z 175.94815, Mass diff 0 (0 ppm), Formula C3H2Cl2F2NO" -176.96092 248892 -178.01657 6155245 "Theoretical m/z 178.0172, Mass diff 0 (0 ppm), Formula C8H5ClN3" -179.01999 646880 -180.01358 2114838 "Theoretical m/z 180.014006, Mass diff 0 (0 ppm), Formula C5H5ClF2N3" -181.00362 628545 "Theoretical m/z 181.003802, Mass diff 0 (0 ppm), Formula C10HN2O2" -182.01148 277548 -186.98238 5131920 "Theoretical m/z 186.982979, Mass diff 0 (0 ppm), Formula C7H5Cl2N2" -187.98567 383368 -188.97934 3252378 "Theoretical m/z 188.979785, Mass diff 0 (0 ppm), Formula C4H5Cl2F2N2" -189.9826 256943 -190.97633 587316 -198.94594 3046364 "Theoretical m/z 198.946044, Mass diff 0 (0.52 ppm), SMILES O=CNC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" -199.94919 241638 -200.94299 2398566 "Theoretical m/z 200.943399, Mass diff 0 (0 ppm), Formula C4HCl2F2N2O" -202.93988 576414 -213.99322 1387255 "Theoretical m/z 213.993326, Mass diff 0 (0.49 ppm), SMILES N(=CC)NC=1C=C(N)C(=CC=1Cl)Cl, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" -215.99042 858295 "Theoretical m/z 215.990684, Mass diff 0 (0 ppm), Formula C5H6Cl2F2N3" -216.98328 490816 "Theoretical m/z 216.983301, Mass diff 0 (0.09 ppm), SMILES O=S(=O)(NC=1C=CC(=C(N)C=1)Cl)C, Annotation [C7H9ClN2O2S-3H]+, Rule of HR True" -221.02246 250865 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" -231.00066 346234 "Theoretical m/z 231.001583, Mass diff 0 (0 ppm), Formula C5H7Cl2F2N4" -232.00847 530671 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" -245.96315 616764 "Theoretical m/z 245.96372, Mass diff 0 (0 ppm), Formula C8H3Cl2FN3O" -247.96014 365032 "Theoretical m/z 247.961781, Mass diff 0.001 (0 ppm), Formula C11F2NO2S" -251.95207 305997 "Theoretical m/z 251.952155, Mass diff 0 (0.34 ppm), SMILES O=S(=O)(NC1=CC(N)=C(C=C1Cl)Cl)C, Annotation [C7H8Cl2N2O2S-2H]+, Rule of HR False" -256.99869 427981 "Theoretical m/z 256.999134, Mass diff 0 (1.73 ppm), SMILES O=C1NC(=NN1C=2C=C(N)C(=CC=2Cl)Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" -258.99606 266725 "Theoretical m/z 258.996498, Mass diff 0 (0 ppm), Formula C6H7Cl2F2N4O" -271.01907 4715930 "Theoretical m/z 271.019281, Mass diff 0 (0.78 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" -272.02734 2959829 -273.03494 4099662 "Theoretical m/z 273.034931, Mass diff 0 (0.03 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C=CC=2Cl, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" -274.02457 1122038 "Theoretical m/z 274.022857, Mass diff -0.002 (0 ppm), Formula C7H11ClF2N3O2S" -275.03189 857777 -279.98496 4794666 "Theoretical m/z 279.98506, Mass diff 0 (0.36 ppm), SMILES O=C1N(N=CN1C(F)F)C=2C=CC(=CC=2Cl)Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" -280.9888 427252 -281.98203 2874380 -283.979 478401 -286.98956 4326134 "Theoretical m/z 286.989709, Mass diff 0 (0.52 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" -287.99268 405755 -288.98657 2908341 "Theoretical m/z 288.985933, Mass diff -0.001 (0 ppm), Formula C10H5Cl2F2N4" -290.98346 467758 -306.99579 21881936 "Theoretical m/z 306.99596, Mass diff 0 (0.55 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(N)C(=CC=2Cl)Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" -307.99905 2078694 -308.9928 14066273 -309.996 1381040 -310.98984 2206302 -351.0123 22597466 "Theoretical m/z 351.01247, Mass diff 0 (0.48 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C=CC=2Cl)NS(=O)(=O)C, Annotation [C11H11ClF2N4O3S-H]+, Rule of HR True" -352.01611 2520145 -353.009 7790466 "Theoretical m/z 353.001977, Mass diff -0.008 (0 ppm), Formula C11H9Cl2F2N4O3" -354.01285 904334 -355.00388 267200 -366.98288 780087 "Theoretical m/z 366.982929, Mass diff 0 (0.13 ppm), SMILES O=C1N(N=C(N1CF)C)C=2C=C(NS(=O)(=O)C)C(=CC=2Cl)Cl, Annotation [C11H11Cl2FN4O3S-H]+, Rule of HR True" -368.97964 505497 "Theoretical m/z 368.979133, Mass diff -0.001 (0 ppm), Formula C11H9Cl2F2N4O2S" -385.98114 17642018 -386.98474 2038962 -387.978 11793421 -388.98175 1338176 -389.97461 2120071 -390.9787 239391 - -NAME: Terbutryn -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1927.7 -PRECURSORMZ: 241.13538 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C10H19N5S -INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N -INCHI: -SMILES: CCNC1=NC(=NC(=N1)SC)NC(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 49 -68.0243 4461782 "Theoretical m/z 68.024322, Mass diff 0 (0.32 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" -74.00584 1426732 "Theoretical m/z 74.005893, Mass diff 0 (0.72 ppm), SMILES N=CSC, Annotation [C2H5NS-H]+, Rule of HR True" -83.06033 3592268 "Theoretical m/z 83.060373, Mass diff 0 (0.51 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" -84.98545 2040934 "Theoretical m/z 84.986044, Mass diff 0 (0 ppm), Formula C2HN2S" -93.01958 775791 "Theoretical m/z 93.020121, Mass diff 0 (0 ppm), Formula C3HN4" -96.05557 4506557 "Theoretical m/z 96.05562, Mass diff 0 (0.52 ppm), SMILES N=C(N=C)NCC, Annotation [C4H9N3-3H]+, Rule of HR True" -99.00108 1263502 "Theoretical m/z 99.001146, Mass diff 0 (0.66 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S-3H]+, Rule of HR True" -102.01202 1112117 "Theoretical m/z 102.012593, Mass diff 0 (0 ppm), Formula C2H4N3S" -105.54403 1785861 -110.0461 807859 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" -111.05392 7212473 -112.07424 930284 -113.0557 1330194 -115.05418 790202 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.02765 1973695 "Theoretical m/z 116.027691, Mass diff 0 (0.35 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" -127.00722 1417881 "Theoretical m/z 127.007293, Mass diff 0 (0.57 ppm), SMILES N=C(N=C(N)SC)N, Annotation [C3H8N4S-5H]+, Rule of HR True" -128.0276 2973641 "Theoretical m/z 128.027693, Mass diff 0 (0.72 ppm), SMILES N=1C=NC(=NC=1)SC, Annotation [C4H5N3S+H]+, Rule of HR True" -131.0637 828445 "Theoretical m/z 131.063739, Mass diff 0 (0.3 ppm), SMILES N(=CSC)CNCC, Annotation [C5H12N2S-H]+, Rule of HR True" -136.0869 5352872 "Theoretical m/z 136.087472, Mass diff 0 (0 ppm), Formula C7H10N3" -138.07736 3666612 "Theoretical m/z 138.077427, Mass diff 0 (0.48 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" -139.08518 2800551 -142.03075 1895140 -151.09781 914941 "Theoretical m/z 151.097828, Mass diff 0 (0.12 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4-H]+, Rule of HR True" -152.09302 3772217 "Theoretical m/z 152.093062, Mass diff 0 (0.28 ppm), SMILES N=C(N=C(N)N)NC(C)(C)C, Annotation [C6H15N5-5H]+, Rule of HR True" -153.11337 1983339 "Theoretical m/z 153.113478, Mass diff 0 (0.7 ppm), SMILES N=1C=NC(=NC=1)NC(C)(C)C, Annotation [C7H12N4+H]+, Rule of HR True" -156.03372 6056552 "Theoretical m/z 156.033847, Mass diff 0 (0.82 ppm), SMILES N=1C(=NC(=NC=1N)SC)N, Annotation [C4H7N5S-H]+, Rule of HR True" -156.05887 1058112 "Theoretical m/z 156.058999, Mass diff 0 (0.83 ppm), SMILES N=C(N=CNC(C)(C)C)S, Annotation [C6H13N3S-3H]+, Rule of HR True" -157.04163 6194066 -168.04639 911356 -169.05418 766813 "Theoretical m/z 169.054248, Mass diff 0 (0.4 ppm), SMILES N=1C=NC(=NC=1NCC)SC, Annotation [C6H10N4S-H]+, Rule of HR True" -170.04941 58974840 "Theoretical m/z 170.049488, Mass diff 0 (0.46 ppm), SMILES N=1C(=NC(=NC=1NCC)S)N, Annotation [C5H9N5S-H]+, Rule of HR True" -171.05264 4047708 -172.04517 2609501 -182.04942 849184 "Theoretical m/z 182.050041, Mass diff 0 (0 ppm), Formula C6H8N5S" -183.06998 1425252 "Theoretical m/z 183.069889, Mass diff 0 (0.5 ppm), SMILES N1=CN=C(N=C1NC(C)(C)C)S, Annotation [C7H12N4S-H]+, Rule of HR True" -184.06519 7813235 "Theoretical m/z 184.065143, Mass diff 0 (0.25 ppm), SMILES N=1C(=NC(=NC=1NCC)SC)N, Annotation [C6H11N5S-H]+, Rule of HR True" -185.07294 73280256 -186.07622 6837955 -187.06862 2984155 -198.08075 2837566 "Theoretical m/z 198.080783, Mass diff 0 (0.17 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)N, Annotation [C7H13N5S-H]+, Rule of HR True" -199.08861 1085880 -209.08556 1735528 "Theoretical m/z 209.086092, Mass diff 0 (0 ppm), Formula C9H13N4S" -210.08063 1568287 "Theoretical m/z 210.080789, Mass diff 0 (0.76 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NC, Annotation [C8H15N5S-3H]+, Rule of HR True" -224.09639 1571875 "Theoretical m/z 224.096991, Mass diff 0 (0 ppm), Formula C9H14N5S" -226.11195 65086484 "Theoretical m/z 226.112095, Mass diff 0 (0.64 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)S)NCC, Annotation [C9H17N5S-H]+, Rule of HR True" -227.11525 3828332 -228.10765 2783331 -241.13538 15701413 "Theoretical m/z 241.13556, Mass diff 0 (0.75 ppm), SMILES N1=C(N=C(N=C1NC(C)(C)C)SC)NCC, Annotation [C10H19N5S]+, Rule of HR False" -242.13886 1518105 - -NAME: Bitertanol_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2714.6 -PRECURSORMZ: 268.14548 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H23N3O2 -INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -70.03996 2001046 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -112.05045 3039869 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05418 3695384 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -139.05411 1034262 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06975 4794412 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 946852 -151.05421 697161 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06197 3098720 -153.06979 1325678 "Theoretical m/z 153.069873, Mass diff 0 (0.55 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -168.11317 6733095 "Theoretical m/z 168.113132, Mass diff 0 (0.23 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.06484 3456734 "Theoretical m/z 169.064792, Mass diff 0 (0.28 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -169.1165 612546 -170.0725 59359012 "Theoretical m/z 170.072617, Mass diff 0 (0.69 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" -171.07579 7524659 - -NAME: Bitertanol_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2725 -PRECURSORMZ: 327.9649 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H23N3O2 -INCHIKEY: VGPIBGGRCVEHQZ-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 28 -69.06983 163766 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 228343 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08549 222025 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -81.06986 237247 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -83.08546 153263 "Theoretical m/z 83.085527, Mass diff 0 (0.8 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -85.10113 314494 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -97.10114 342605 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -104.06199 81990 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -111.11677 185421 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.05042 535786 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05417 553083 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -139.05409 165099 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06975 755269 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 139800 -151.05414 105957 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 479625 -153.06976 269664 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10-H]+, Rule of HR True" -155.08534 101273 "Theoretical m/z 155.085524, Mass diff 0 (1.18 ppm), SMILES C1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10+H]+, Rule of HR True" -161.13242 92189 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" -168.1131 1584340 "Theoretical m/z 168.113132, Mass diff 0 (0.19 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.06471 521926 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O-H]+, Rule of HR True" -169.11647 125849 -170.07251 8176887 "Theoretical m/z 170.072617, Mass diff 0 (0.63 ppm), SMILES OC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C12H10O]+, Rule of HR False" -171.07588 1059286 -183.08048 111714 "Theoretical m/z 183.080448, Mass diff 0 (0.18 ppm), SMILES O(C1=CC=C(C=C1)C2=CC=CC=C2)C, Annotation [C13H12O-H]+, Rule of HR True" -211.07524 130781 "Theoretical m/z 211.075357, Mass diff 0 (0.55 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-3H]+, Rule of HR True" -212.08307 108331 "Theoretical m/z 212.083182, Mass diff 0 (0.53 ppm), SMILES OCCOC1=CC=C(C=C1)C2=CC=CC=C2, Annotation [C14H14O2-2H]+, Rule of HR False" -262.09763 109571 "Theoretical m/z 262.097497, Mass diff 0 (0.51 ppm), SMILES N=1C=NN(C=1)C(OC2=CC=C(C=C2)C3=CC=CC=C3)C, Annotation [C16H15N3O-3H]+, Rule of HR True" - -NAME: Bromuconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2485.5 -PRECURSORMZ: 342.01697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12BrCl2N3O -INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N -INCHI: -SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 38 -99.02285 328464 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98392 865011 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99172 435226 -110.98093 288436 -115.05418 1181608 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.99947 357741 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -128.06197 422065 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 302413 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -137.98662 520927 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -144.05688 330343 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -144.96046 499810 "Theoretical m/z 144.960636, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.95747 353995 "Theoretical m/z 146.955785, Mass diff -0.002 (0 ppm), Formula C3H4BrN2" -149.0152 640167 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02296 273594 -158.97627 667334 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97327 409390 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" -161.96741 644780 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" -162.9706 331277 -163.96533 749610 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" -172.95557 27176388 "Theoretical m/z 172.955545, Mass diff 0 (0.15 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95885 2007956 -174.95252 17634676 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" -175.95584 1283195 -176.94952 2970396 -176.96063 288623 -178.01785 725446 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" -212.98671 486669 "Theoretical m/z 212.986841, Mass diff 0 (0.61 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" -213.99327 1311104 -215.0023 699516 "Theoretical m/z 215.002491, Mass diff 0 (0.89 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" -215.99046 897578 -216.99942 308211 -292.91284 8300628 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" -293.9162 842811 -294.91058 13011687 -295.91388 1369025 -296.90784 5918378 -297.91116 614435 -298.90494 822871 - -NAME: Bromuconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2527.8 -PRECURSORMZ: 341.98236 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H12BrCl2N3O -INCHIKEY: HJJVPARKXDDIQD-UHFFFAOYSA-N -INCHI: -SMILES: C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 41 -69.06983 605682 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08549 1346054 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02288 290427 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -83.08547 788379 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09333 322227 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10114 1722083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -99.11679 490676 -108.98392 897735 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99174 422856 -110.98095 306564 -113.13239 301271 -122.99952 414988 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -137.98657 405753 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -144.05688 297677 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -144.96043 471322 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -149.01524 674252 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02307 293291 -158.97623 687270 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97318 479657 "Theoretical m/z 160.971435, Mass diff -0.002 (0 ppm), Formula C4H6BrN2" -161.96741 1734091 "Theoretical m/z 161.967474, Mass diff 0 (0.4 ppm), SMILES O1CC(CC1C)Br, Annotation [C5H9BrO-2H]+, Rule of HR False" -163.03079 396900 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" -163.9653 1709017 "Theoretical m/z 163.966994, Mass diff 0.001 (0 ppm), Formula C5H4Cl2NO" -172.95555 28704702 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95886 2142433 -174.95252 18239028 "Theoretical m/z 174.9507, Mass diff -0.002 (0 ppm), Formula C4H4BrN2O" -175.95581 1365118 -176.94954 2910022 -178.01787 808486 "Theoretical m/z 178.01903, Mass diff 0.001 (0 ppm), Formula C7H10Cl2N" -212.98679 645968 "Theoretical m/z 212.986841, Mass diff 0 (0.24 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-3H]+, Rule of HR True" -213.99327 3064700 -215.00243 1406187 "Theoretical m/z 215.002491, Mass diff 0 (0.28 ppm), SMILES O1CCCC1C=2C=CC(=CC=2Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" -215.9904 2006515 -216.9996 551687 -217.98741 364509 -292.91284 7100940 "Theoretical m/z 292.913013, Mass diff 0 (0.59 ppm), SMILES O1CC(CC1C=2C=CC(=CC=2Cl)Cl)Br, Annotation [C10H9BrCl2O-H]+, Rule of HR True" -293.91602 763374 -294.91058 10981566 -295.91385 1209662 -296.90781 5000881 -297.91119 542667 -298.90488 682780 - -NAME: Cyproconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2235.3 -PRECURSORMZ: 263.14297 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18ClN3O -INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 39 -69.06983 230523 "Theoretical m/z 69.069873, Mass diff 0 (0.63 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" -70.07768 319409 "Theoretical m/z 70.077698, Mass diff 0 (0.26 ppm), SMILES CCC1CC1, Annotation [C5H10]+, Rule of HR False" -75.02291 296670 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03853 230908 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03994 3703642 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 1577285 -89.03854 701546 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 143639 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05419 142655 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.99956 176193 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -103.05417 139214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -110.03481 136575 "Theoretical m/z 110.03489, Mass diff 0 (0.73 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99955 569166 "Theoretical m/z 110.999607, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00736 131241 -112.99654 257913 -115.05417 242441 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -125.01518 3471030 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01853 337461 -127.0122 1265368 -128.06194 269496 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 248019 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -138.10252 283036 "Theoretical m/z 138.102573, Mass diff 0 (0.38 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" -138.99443 8563099 "Theoretical m/z 138.994516, Mass diff 0 (0.62 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.0056 956118 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.05414 137191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.99773 672729 -140.99141 2829586 -141.0697 134322 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -141.99487 232064 -153.01007 615569 "Theoretical m/z 153.010171, Mass diff 0 (0.66 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" -154.06213 182754 -155.00702 231841 -180.03221 823758 -182.02916 253428 -209.07257 141305 "Theoretical m/z 209.072773, Mass diff 0 (0.97 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C(C)C2CC2, Annotation [C12H15ClO-H]+, Rule of HR True" -222.04279 12252442 "Theoretical m/z 222.042865, Mass diff 0 (0.34 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" -223.04598 1545564 -224.03973 3883051 -225.04289 435409 - -NAME: Cyproconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2239.8 -PRECURSORMZ: 281.051 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H18ClN3O -INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N -INCHI: -SMILES: CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -69.06982 533773 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES CCC1CC1, Annotation [C5H10-H]+, Rule of HR True" -70.03994 699037 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -75.0229 467380 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 399180 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03992 5777418 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04773 1663526 -89.03851 1198743 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04636 262107 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05418 374843 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -98.9995 302760 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -110.03477 260018 "Theoretical m/z 110.03489, Mass diff 0 (1.1 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99952 893010 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00734 225022 -112.99651 334409 -115.05415 464896 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -125.01515 6276448 "Theoretical m/z 125.015255, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01849 502549 -127.01217 2107954 -128.06189 508023 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06972 367757 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -138.10249 505556 "Theoretical m/z 138.102573, Mass diff 0 (0.6 ppm), SMILES N=1C=NN(C=1)CCC(C)C, Annotation [C7H13N3-H]+, Rule of HR True" -138.9944 11083820 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 1392188 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99771 861513 -140.99138 3685021 -141.99484 277154 -153.01004 1102648 "Theoretical m/z 153.010171, Mass diff 0 (0.86 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-3H]+, Rule of HR True" -154.01787 234327 "Theoretical m/z 154.017996, Mass diff 0 (0.82 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C, Annotation [C8H9ClO-2H]+, Rule of HR False" -154.07761 266734 "Theoretical m/z 154.0777, Mass diff 0 (0.58 ppm), SMILES C1=CC=C(C=C1)CC(C)C2CC2, Annotation [C12H16-6H]+, Rule of HR False" -155.00702 385407 -180.03215 1020042 -182.02918 301659 -222.04272 22496814 "Theoretical m/z 222.042865, Mass diff 0 (0.65 ppm), SMILES OC(C1=CC=C(C=C1)Cl)CN2N=CN=C2, Annotation [C10H10ClN3O-H]+, Rule of HR True" -223.04594 2719298 -224.03964 7385835 -225.04286 856076 - -NAME: Diclobutrazol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2205.2 -PRECURSORMZ: 326.96561 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H19Cl2N3O -INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 64 -70.07764 737601 "Theoretical m/z 70.077704, Mass diff 0 (0.91 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -82.03991 5868483 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03848 1399632 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02286 484080 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04631 2278110 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05409 660988 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -112.05039 2057378 "Theoretical m/z 112.050541, Mass diff 0 (1.34 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05411 632186 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.05714 859039 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" -117.06971 884883 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -123.00587 2483558 -124.00731 454429 -125.01508 2013572 "Theoretical m/z 125.015255, Mass diff 0 (1.4 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -127.01215 445914 -129.06966 579856 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.0853 503051 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -136.00726 692604 -137.01512 2347722 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.02919 803342 -139.03717 800081 -141.01642 390501 -141.06963 710013 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.02112 897198 -151.05408 779751 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.02602 1280283 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -152.06189 768012 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -158.97612 23703054 "Theoretical m/z 158.976276, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97949 1618777 -160.97316 15046208 -161.97653 1192506 -162.97017 2516652 -165.01012 865587 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -165.06978 421260 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.01785 2756085 "Theoretical m/z 166.01903, Mass diff 0.001 (0 ppm), Formula C6H10Cl2N" -167.02556 601001 "Theoretical m/z 167.026368, Mass diff 0 (0 ppm), Formula C9H8ClO" -168.01489 964522 -171.9839 3775804 -172.99181 1695070 "Theoretical m/z 172.991932, Mass diff 0 (0.7 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" -173.98103 2333441 -174.98883 1140128 -179.0602 491500 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -181.04446 575413 "Theoretical m/z 181.042018, Mass diff -0.003 (0 ppm), Formula C10H10ClO" -184.97314 521446 -200.98666 5612651 "Theoretical m/z 200.986841, Mass diff 0 (0.9 ppm), SMILES OCCCC=1C=CC(=CC=1Cl)Cl, Annotation [C9H10Cl2O-3H]+, Rule of HR True" -201.99005 595412 -202.98369 3708155 -204.03226 2173977 "Theoretical m/z 204.032297, Mass diff 0 (0.18 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -204.98065 825189 -206.02946 494139 -221.0741 1022505 -225.06853 432570 -241.01627 478951 "Theoretical m/z 241.016801, Mass diff 0.001 (2.2 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C10H9Cl2N3]+, Rule of HR False" -245.05893 460384 -252.00844 492845 "Theoretical m/z 252.008981, Mass diff 0.001 (2.15 ppm), SMILES N=1C=NN(C=1)C(C)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3-3H]+, Rule of HR True" -252.07355 1090086 -270.01923 35300852 "Theoretical m/z 270.01955, Mass diff 0 (1.18 ppm), SMILES OCC(N1N=CN=C1)CC=2C=CC(=CC=2Cl)Cl, Annotation [C11H11Cl2N3O-H]+, Rule of HR True" -271.02261 4204284 -272.0162 23083576 -273.01965 2514692 -274.01318 3837564 -275.01691 398447 "Theoretical m/z 275.014279, Mass diff -0.003 (0 ppm), Formula C14H9Cl2N2" -292.12088 1457996 "Theoretical m/z 292.121112, Mass diff 0 (0.8 ppm), SMILES OC(C(N1N=CN=C1)CC=2C=CC=CC=2Cl)C(C)(C)C, Annotation [C15H20ClN3O-H]+, Rule of HR True" -294.11774 476673 -314.09155 433641 - -NAME: Difenoconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3010.3 -PRECURSORMZ: 403.98187 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H17Cl2N3O3 -INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -71.08548 197641 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02289 268173 "Theoretical m/z 75.022928, Mass diff 0 (0.5 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -79.05419 153378 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 653397 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -95.08546 260880 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -96.09327 168882 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.04402 202158 "Theoretical m/z 99.044053, Mass diff 0 (0.34 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-3H]+, Rule of HR True" -109.10114 190400 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -109.99178 177915 -111.11674 179915 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -122.10889 185257 -126.06738 158866 -126.99447 153076 "Theoretical m/z 126.994526, Mass diff 0 (0.44 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -127.05405 151275 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -132.49046 293576 -133.48894 258561 -137.13238 268486 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -137.98662 377682 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -139.05406 936949 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.98364 142714 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" -149.02327 196542 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" -154.98926 214268 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" -163.14798 267595 -173.01526 506750 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02303 133675 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" -175.01227 204689 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" -202.01784 1473218 -203.02107 157505 -204.01498 540089 "Theoretical m/z 204.017594, Mass diff 0.002 (0 ppm), Formula C6H7ClN3O3" -208.99178 296185 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -230.01279 331816 "Theoretical m/z 230.013944, Mass diff 0.001 (0 ppm), Formula C10H10Cl2NO" -236.98691 158397 "Theoretical m/z 236.98685, Mass diff 0 (0.25 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC=C(C=2)Cl, Annotation [C12H8Cl2O-H]+, Rule of HR True" -238.98357 175612 -250.96767 233691 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" -252.99945 201056 "Theoretical m/z 253.003802, Mass diff 0.004 (0 ppm), Formula C16HN2O2" -264.98157 13347573 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" -265.98489 1892151 -266.97858 8291462 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" -267.98184 1116967 -268.97562 1233681 -269.97861 213603 "Theoretical m/z 269.974666, Mass diff -0.004 (0 ppm), Formula C17HClNO" -323.02344 10017450 "Theoretical m/z 323.023639, Mass diff 0 (0.62 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" -324.02676 1787972 -325.02042 6446035 -326.02368 1062762 -327.01727 1082796 -328.02036 150185 "Theoretical m/z 328.025572, Mass diff 0.005 (0 ppm), Formula C13H12Cl2N3O3" - -NAME: Difenoconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 3016.2 -PRECURSORMZ: 404.43594 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H17Cl2N3O3 -INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N -INCHI: -SMILES: CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 61 -67.05418 429113 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -69.06982 253714 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08548 293080 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.0229 336130 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03851 170133 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -81.06985 313061 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07766 198959 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08545 784160 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09332 159732 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -95.08547 257854 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -97.10113 313046 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -98.10446 155415 -100.05176 453669 "Theoretical m/z 100.051878, Mass diff 0 (1.18 ppm), SMILES O1CC(OC1C)C, Annotation [C5H10O2-2H]+, Rule of HR False" -105.06984 247150 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -109.10114 440336 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.10896 184626 -110.99945 207028 "Theoretical m/z 110.999607, Mass diff 0 (1.41 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -111.11674 234158 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05413 161518 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 184886 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -123.1167 308630 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" -125.13238 230620 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -125.9865 194898 "Theoretical m/z 125.986701, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-2H]+, Rule of HR False" -126.9944 222723 "Theoretical m/z 126.994526, Mass diff 0 (0.99 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -132.49046 424676 -133.06471 158838 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" -133.48903 317532 -135.11668 224157 "Theoretical m/z 135.116821, Mass diff 0 (-1.05 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -137.98659 503385 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.04631 158395 -139.05409 672179 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.98352 159535 "Theoretical m/z 139.986294, Mass diff 0.002 (0 ppm), Formula CH3ClN3O3" -140.05746 184393 -149.02325 294872 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" -149.13242 239059 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" -154.98929 320116 "Theoretical m/z 154.989982, Mass diff 0 (0 ppm), Formula C7H4ClO2" -163.14798 153951 -167.04906 248840 "Theoretical m/z 167.04969, Mass diff 0 (0 ppm), Formula C12H7O" -173.01524 678529 "Theoretical m/z 173.015803, Mass diff 0 (0 ppm), Formula C11H6Cl" -174.02304 203011 "Theoretical m/z 174.020092, Mass diff -0.003 (0 ppm), Formula C3H10Cl2N3O" -175.01213 279026 "Theoretical m/z 175.014367, Mass diff 0.002 (0 ppm), Formula C8H3N2O3" -202.01781 1903494 -203.02107 324852 -208.99185 449552 "Theoretical m/z 208.992481, Mass diff 0 (0 ppm), Formula C11H7Cl2" -210.98926 237008 "Theoretical m/z 210.991045, Mass diff 0.001 (0 ppm), Formula C8H4ClN2O3" -229.00505 196726 "Theoretical m/z 229.005632, Mass diff 0 (0 ppm), Formula C13H6ClO2" -238.98372 209426 -263.27383 180460 -264.98157 14925988 "Theoretical m/z 264.981775, Mass diff 0 (0.77 ppm), SMILES OCC=2C=CC(OC1=CC=C(C=C1)Cl)=CC=2Cl, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" -265.98489 2453242 -266.97858 11015377 "Theoretical m/z 266.976831, Mass diff -0.002 (0 ppm), Formula C16H5Cl2" -267.9819 1375015 -268.97552 1448992 -323.02347 12710525 "Theoretical m/z 323.023639, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=C(C=C1)Cl)C=2C=CC(=C(C=2)Cl)C3OCC(O3)C, Annotation [C16H14Cl2O3-H]+, Rule of HR True" -324.02686 869177 -325.02045 7958960 -326.02374 1368304 -327.01743 1178538 -328.02063 260580 "Theoretical m/z 328.025572, Mass diff 0.004 (0 ppm), Formula C13H12Cl2N3O3" -362.19012 416881 -377.21396 265830 - -NAME: Diniconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2263.7 -PRECURSORMZ: 310.05087 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O -INCHIKEY: FBOUIAKEJMZPQG-MLPAPPSSSA-N -INCHI: -SMILES: CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 58 -70.03996 3982118 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -89.03852 476234 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02289 2000653 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04639 774161 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -114.0338 1358677 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" -122.99951 2390258 "Theoretical m/z 122.999605, Mass diff 0 (0.77 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -124.99659 864704 -134.99936 709696 "Theoretical m/z 135.000153, Mass diff 0 (0 ppm), Formula C8H4Cl" -136.00738 3590564 -137.0152 1140651 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00439 1182193 -149.01515 951587 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.01047 1478828 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.01822 1215472 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" -152.00748 766062 -156.96059 623559 "Theoretical m/z 156.96118, Mass diff 0 (0 ppm), Formula C7H3Cl2" -158.97623 2182219 "Theoretical m/z 158.976276, Mass diff 0 (0.29 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97325 1279924 -163.00565 1076803 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" -164.00227 561484 "Theoretical m/z 164.00338, Mass diff 0.001 (0 ppm), Formula C6H8Cl2N" -165.01015 5051280 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -166.01353 620786 -167.00719 1503520 -169.96835 476414 -170.97617 986169 "Theoretical m/z 170.976276, Mass diff 0 (0.62 ppm), SMILES C=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2-H]+, Rule of HR True" -171.96533 487358 -172.95557 1952353 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" -174.95259 881035 -177.02127 732780 "Theoretical m/z 177.021951, Mass diff 0 (0 ppm), Formula C9H6ClN2" -178.02908 481596 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" -183.9715 603510 "Theoretical m/z 183.971536, Mass diff 0 (0.2 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-3H]+, Rule of HR True" -184.97925 908830 "Theoretical m/z 184.979361, Mass diff 0 (0.6 ppm), SMILES NC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C8H7Cl2N-2H]+, Rule of HR False" -185.96841 641076 -186.97624 597223 -190.96606 667617 "Theoretical m/z 190.968853, Mass diff 0.002 (0 ppm), Formula C13Cl" -192.96309 539382 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" -198.97116 853366 "Theoretical m/z 198.9712, Mass diff 0 (0.2 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-3H]+, Rule of HR True" -199.97894 509625 "Theoretical m/z 199.979025, Mass diff 0 (0.43 ppm), SMILES OCC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H8Cl2O-2H]+, Rule of HR False" -200.96818 499491 -204.03232 1099582 "Theoretical m/z 204.032306, Mass diff 0 (0.07 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC=CC=2Cl, Annotation [C10H8ClN3-H]+, Rule of HR True" -205.01631 770577 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" -206.02936 593908 -232.02719 19663578 "Theoretical m/z 232.027215, Mass diff 0 (0.11 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-3H]+, Rule of HR True" -233.03043 3032744 -234.04277 13555018 "Theoretical m/z 234.042865, Mass diff 0 (0.41 ppm), SMILES OCC(=CC=1C=CC=CC=1Cl)N2N=CN=C2, Annotation [C11H10ClN3O-H]+, Rule of HR True" -235.04599 1824021 -236.03981 2252194 -240.00882 541682 "Theoretical m/z 240.008985, Mass diff 0 (0.69 ppm), SMILES N=1C=NN(C=1)C=CC=2C=CC(=CC=2Cl)Cl, Annotation [C10H7Cl2N3+H]+, Rule of HR True" -245.01311 949476 -247.01001 603581 "Theoretical m/z 247.008131, Mass diff -0.002 (0 ppm), Formula C14H9Cl2" -249.99327 869850 "Theoretical m/z 249.993326, Mass diff 0 (0.22 ppm), SMILES N=1C=NN(C=1)C(=CC=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H9Cl2N3-3H]+, Rule of HR True" -251.99026 563420 -268.00375 43831404 "Theoretical m/z 268.003894, Mass diff 0 (0.54 ppm), SMILES OCC(=CC=1C=CC(=CC=1Cl)Cl)N2N=CN=C2, Annotation [C11H9Cl2N3O-H]+, Rule of HR True" -269.00665 4495488 -270.00067 28313678 -271.00354 2930794 -271.99771 4496434 -273.00049 480329 "Theoretical m/z 272.998629, Mass diff -0.002 (0 ppm), Formula C14H7Cl2N2" - -NAME: Epoxiconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2463.9 -PRECURSORMZ: 328.06427 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H13ClFN3O -INCHIKEY: ZMYFCFLJBGAQRS-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 86 -74.01504 462062 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2849802 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03066 404908 "Theoretical m/z 76.030753, Mass diff 0 (1.22 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03851 624572 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -83.02911 501550 "Theoretical m/z 83.029703, Mass diff 0 (0 ppm), Formula C5H4F" -89.03853 4501438 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04191 471773 -91.0542 541767 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -94.02128 462513 -95.02911 1894526 "Theoretical m/z 95.029155, Mass diff 0 (0.48 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -95.08549 1811740 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -100.0307 430696 "Theoretical m/z 100.0311, Mass diff 0 (0 ppm), Formula C3H3FN3" -101.03854 1687184 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04633 668122 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05416 420345 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -107.02911 3023653 "Theoretical m/z 107.029153, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-3H]+, Rule of HR True" -108.0369 2655800 -109.04479 1232514 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" -109.10114 1241904 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" -110.99944 732010 "Theoretical m/z 110.999607, Mass diff 0 (1.5 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -113.03941 621583 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -115.05418 464553 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 420786 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -120.03693 3441954 -121.04473 3458544 "Theoretical m/z 121.044809, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" -122.03996 680452 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" -123.02397 5684615 "Theoretical m/z 123.024072, Mass diff 0 (0.83 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02737 558405 -125.01519 5226017 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C(=C1)C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01853 499428 -127.01222 1779604 -129.0446 2932592 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -130.03989 1519540 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" -133.04468 733398 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" -134.03995 1764096 "Theoretical m/z 134.040053, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CCN, Annotation [C8H10FN-5H]+, Rule of HR True" -135.04776 1961717 -138.01042 19179494 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" -138.9944 4392767 "Theoretical m/z 138.994516, Mass diff 0 (0.83 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.01378 2819557 -140.0074 6125472 -140.99139 1517973 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" -151.01819 394815 "Theoretical m/z 151.01839, Mass diff 0 (0 ppm), Formula C11H3O" -152.02608 2383823 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -153.06969 429741 -154.0231 739357 -157.0634 11375643 "Theoretical m/z 157.06534, Mass diff 0.001 (0 ppm), Formula C11H9O" -158.06671 1140171 -161.05089 847510 "Theoretical m/z 161.050948, Mass diff 0 (0.36 ppm), SMILES FC1=CC=C(C=C1)CCNC=N, Annotation [C9H11FN2-5H]+, Rule of HR True" -162.05864 827254 -163.05409 790069 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -165.02138 19324032 "Theoretical m/z 165.021951, Mass diff 0 (0 ppm), Formula C8H6ClN2" -165.06979 666433 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.02469 1706558 -167.0184 5959450 -168.02177 673389 -170.07112 803168 "Theoretical m/z 170.071267, Mass diff 0 (0.87 ppm), SMILES N=1C=NN(C=1)CCC2=CC=CC=C2, Annotation [C10H11N3-3H]+, Rule of HR True" -177.06975 426960 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" -178.02916 854687 "Theoretical m/z 178.029289, Mass diff 0 (0 ppm), Formula C12H4NO" -179.03696 475212 "Theoretical m/z 179.037601, Mass diff 0 (0 ppm), Formula C9H8ClN2" -179.08539 1118200 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09322 717396 "Theoretical m/z 180.093701, Mass diff 0 (0 ppm), Formula C9H11FN3" -181.0446 681052 "Theoretical m/z 181.045353, Mass diff 0 (0 ppm), Formula C13H6F" -182.0526 742918 "Theoretical m/z 182.049643, Mass diff -0.004 (0 ppm), Formula C5H10ClFN3O" -183.06044 6543272 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" -184.06819 2243390 "Theoretical m/z 184.065293, Mass diff -0.003 (0 ppm), Formula C5H12ClFN3O" -188.06178 1700617 "Theoretical m/z 188.061853, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)CCN2N=CN=C2, Annotation [C10H10FN3-3H]+, Rule of HR True" -192.03215 38802036 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -193.03557 4057074 -194.02925 13329931 -194.05229 503332 "Theoretical m/z 194.049643, Mass diff -0.003 (0 ppm), Formula C6H10ClFN3O" -195.03253 1521193 -196.06818 1265248 "Theoretical m/z 196.065293, Mass diff -0.003 (0 ppm), Formula C6H12ClFN3O" -197.07594 760052 "Theoretical m/z 197.076654, Mass diff 0 (0 ppm), Formula C14H10F" -206.04793 5105568 "Theoretical m/z 206.0485, Mass diff 0 (0 ppm), Formula C10H9ClN3" -207.05124 1003574 -208.04492 1958589 -209.0116 466550 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -209.07599 1014596 "Theoretical m/z 209.076654, Mass diff 0 (0 ppm), Formula C15H10F" -212.0631 835311 "Theoretical m/z 212.063193, Mass diff 0 (0.44 ppm), SMILES FC1=CC=C(C=C1)C3OC3(C=2C=CC=CC=2), Annotation [C14H11FO-2H]+, Rule of HR False" -215.06204 2906009 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" -216.06543 415564 -217.0592 1215493 -225.07085 432914 "Theoretical m/z 225.071023, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(C), Annotation [C15H13FO-3H]+, Rule of HR True" -278.1087 1359974 "Theoretical m/z 278.108789, Mass diff 0 (0.32 ppm), SMILES FC1=CC=C(C=C1)C(CC=2C=CC=CC=2)CN3N=CN=C3, Annotation [C17H16FN3-3H]+, Rule of HR True" -294.10342 880516 "Theoretical m/z 294.103717, Mass diff 0 (1.01 ppm), SMILES FC1=CC=C(C=C1)C3(OC3(C=2C=CC=CC=2))(CN4N=CN=C4), Annotation [C17H14FN3O-H]+, Rule of HR True" -299.11844 402059 - -NAME: Etoxazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2491.5 -PRECURSORMZ: 359.16888 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H23F2NO2 -INCHIKEY: IXSZQYVWNJNRAL-UHFFFAOYSA-N -INCHI: -SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 144 -71.08549 823223 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -77.03852 2324244 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 909003 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" -79.05419 1290911 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06986 409462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 914696 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -89.03853 726742 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04639 392690 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05421 7342728 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.05757 513805 -102.04637 606354 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05418 2338625 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.53146 436086 -105.06987 3286140 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.0491 3362158 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -113.01954 513790 "Theoretical m/z 113.019733, Mass diff 0 (1.71 ppm), SMILES FC1=CC=CC(F)=C1, Annotation [C6H4F2-H]+, Rule of HR True" -115.05418 6383040 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06199 2214493 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -117.06979 2983212 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07756 468875 -118.52889 783138 -119.0491 1021400 "Theoretical m/z 119.049142, Mass diff 0 (0.35 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -119.08548 2815089 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -120.05693 394343 "Theoretical m/z 120.056967, Mass diff 0 (0.31 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -120.08069 747806 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" -121.06474 1621575 "Theoretical m/z 121.064792, Mass diff 0 (0.43 ppm), SMILES O(C=1C=CC=CC=1)CC, Annotation [C8H10O-H]+, Rule of HR True" -127.03529 2595807 "Theoretical m/z 127.035389, Mass diff 0 (0.78 ppm), SMILES FC1=CC=CC(F)=C1C, Annotation [C7H6F2-H]+, Rule of HR True" -128.06194 2555466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06976 4106092 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.53758 483520 -130.07756 592179 -131.04909 4807371 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-5H]+, Rule of HR True" -132.05243 1144492 -133.06471 5243308 "Theoretical m/z 133.064798, Mass diff 0 (0.66 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-3H]+, Rule of HR True" -134.06805 1059376 -135.04393 3032000 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" -135.08028 1172674 "Theoretical m/z 135.080448, Mass diff 0 (1.24 ppm), SMILES O(C=1C=CC=CC=1C)CC, Annotation [C9H12O-H]+, Rule of HR True" -139.02269 1961805 -140.03053 2830038 "Theoretical m/z 140.030628, Mass diff 0 (0.7 ppm), SMILES FC1=CC=CC(F)=C1(C=N), Annotation [C7H5F2N-H]+, Rule of HR True" -141.01451 38349328 "Theoretical m/z 141.014642, Mass diff 0 (0.94 ppm), SMILES FC1=CC=CC(F)=C1CO, Annotation [C7H6F2O-3H]+, Rule of HR True" -141.0257 3822274 -142.01794 2315576 -143.08539 507125 "Theoretical m/z 143.085525, Mass diff 0 (0.94 ppm), SMILES C=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16-5H]+, Rule of HR True" -144.08072 895334 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" -145.0647 2279366 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC=CC=1CC)CC, Annotation [C10H14O-5H]+, Rule of HR True" -146.07257 957588 "Theoretical m/z 146.072613, Mass diff 0 (0.29 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-4H]+, Rule of HR False" -147.08034 5411630 "Theoretical m/z 147.080438, Mass diff 0 (0.67 ppm), SMILES OC1=CC=CC(=C1)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" -148.07555 5745672 "Theoretical m/z 148.075693, Mass diff 0 (0.96 ppm), SMILES O(C=1C=CC=CC=1CN)CC, Annotation [C9H13NO-3H]+, Rule of HR True" -154.04614 1730833 "Theoretical m/z 154.046283, Mass diff 0 (0.93 ppm), SMILES FC1=CC=CC(F)=C1(C=NC), Annotation [C8H7F2N-H]+, Rule of HR True" -155.06035 489124 -158.04111 1008792 "Theoretical m/z 158.041197, Mass diff 0 (0.55 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" -158.07259 392936 -159.08038 3945741 "Theoretical m/z 159.080443, Mass diff 0 (0.4 ppm), SMILES OC=1C=C(C=CC=1C)C(C)(C)C, Annotation [C11H16O-5H]+, Rule of HR True" -160.07568 1445220 "Theoretical m/z 160.075683, Mass diff 0 (0.02 ppm), SMILES O(C=1C=CC=CC=1C(N)C)CC, Annotation [C10H15NO-5H]+, Rule of HR True" -161.09601 15008277 "Theoretical m/z 161.096094, Mass diff 0 (0.52 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-3H]+, Rule of HR True" -162.09934 1913265 -163.07521 1779625 "Theoretical m/z 163.075357, Mass diff 0 (0.9 ppm), SMILES OCCC=1C=CC=CC=1(OCC), Annotation [C10H14O2-3H]+, Rule of HR True" -163.11159 547580 "Theoretical m/z 163.111744, Mass diff 0 (0.94 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)C, Annotation [C11H16O-H]+, Rule of HR True" -172.08812 1062395 -173.09608 390456 "Theoretical m/z 173.096099, Mass diff 0 (0.11 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-5H]+, Rule of HR True" -174.0912 595282 "Theoretical m/z 174.091338, Mass diff 0 (0.79 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-5H]+, Rule of HR True" -175.11172 6275826 "Theoretical m/z 175.111749, Mass diff 0 (0.17 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)C, Annotation [C12H18O-3H]+, Rule of HR True" -176.10695 20087684 "Theoretical m/z 176.106988, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(C=CC=1CN)C(C)(C)C, Annotation [C11H17NO-3H]+, Rule of HR True" -177.11023 3078618 -177.1273 598413 "Theoretical m/z 177.127399, Mass diff 0 (0.56 ppm), SMILES O(C1=CC=CC(=C1)C(C)(C)C)CC, Annotation [C12H18O-H]+, Rule of HR True" -182.04103 1093603 "Theoretical m/z 182.041202, Mass diff 0 (0.95 ppm), SMILES FC1=CC=CC(F)=C1C2=NCCO2, Annotation [C9H7F2NO-H]+, Rule of HR True" -186.12769 813270 "Theoretical m/z 186.128275, Mass diff 0 (0 ppm), Formula C13H16N" -187.11165 32161936 "Theoretical m/z 187.111739, Mass diff 0 (0.48 ppm), SMILES O(C=1C=C(C=CC=1CC)C(C)(C)C)C, Annotation [C13H20O-5H]+, Rule of HR True" -188.11498 4747093 -189.12712 937021 "Theoretical m/z 189.127389, Mass diff 0 (1.42 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-3H]+, Rule of HR True" -191.10655 407575 "Theoretical m/z 191.106653, Mass diff 0 (0.54 ppm), SMILES OC=1C=C(C=CC=1CCO)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" -191.14281 763180 "Theoretical m/z 191.143039, Mass diff 0 (1.2 ppm), SMILES O(C=1C=C(C=CC=1C)C(C)(C)C)CC, Annotation [C13H20O-H]+, Rule of HR True" -201.1273 3231293 "Theoretical m/z 201.12794, Mass diff 0 (0 ppm), Formula C14H17O" -202.13513 8040157 -203.10651 2926657 "Theoretical m/z 203.106658, Mass diff 0 (0.73 ppm), SMILES OCCC=1C=CC(=CC=1(OC))C(C)(C)C, Annotation [C13H20O2-5H]+, Rule of HR True" -203.13861 1706550 -204.13828 24373282 "Theoretical m/z 204.138284, Mass diff 0 (0.02 ppm), SMILES O(C=1C=C(C=CC=1CN)C(C)(C)C)CC, Annotation [C13H21NO-3H]+, Rule of HR True" -205.14154 5864302 -206.12569 483633 -216.0619 1911850 "Theoretical m/z 216.062481, Mass diff 0 (0 ppm), Formula C13H8F2N" -217.0703 482743 "Theoretical m/z 217.066483, Mass diff -0.004 (0 ppm), Formula C13H10FO2" -218.15388 2470801 "Theoretical m/z 218.153934, Mass diff 0 (0.25 ppm), SMILES N(=C)CC=1C=CC(=CC=1(OCC))C(C)(C)C, Annotation [C14H21NO-H]+, Rule of HR True" -220.14571 849064 -229.06972 1344586 "Theoretical m/z 229.066483, Mass diff -0.004 (0 ppm), Formula C14H10FO2" -230.07811 583436 "Theoretical m/z 230.078131, Mass diff -0.001 (0 ppm), Formula C14H10F2N" -232.13309 661919 "Theoretical m/z 232.133213, Mass diff 0 (0.53 ppm), SMILES N1=COCC1C=2C=CC(=CC=2(OC))C(C)(C)C, Annotation [C14H19NO2-H]+, Rule of HR True" -242.07741 1199680 "Theoretical m/z 242.078131, Mass diff 0 (0 ppm), Formula C15H10F2N" -243.0863 598112 "Theoretical m/z 243.082133, Mass diff -0.005 (0 ppm), Formula C15H12FO2" -244.05678 5450486 "Theoretical m/z 244.057395, Mass diff 0 (0 ppm), Formula C14H8F2NO" -245.06486 5897701 "Theoretical m/z 245.060255, Mass diff -0.005 (0 ppm), Formula C17H9O2" -246.06746 749036 -254.09734 1159658 "Theoretical m/z 254.098117, Mass diff 0 (0 ppm), Formula C16H13FNO" -256.09302 1088570 "Theoretical m/z 256.093781, Mass diff 0 (0 ppm), Formula C16H12F2N" -257.10126 1560695 "Theoretical m/z 257.097783, Mass diff -0.004 (0 ppm), Formula C16H14FO2" -258.0726 2377826 "Theoretical m/z 258.072498, Mass diff 0 (0.4 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2)CO3, Annotation [C15H11F2NO-H]+, Rule of HR True" -259.07532 431529 -268.11307 437162 "Theoretical m/z 268.113767, Mass diff 0 (0 ppm), Formula C17H15FNO" -270.07233 13535019 "Theoretical m/z 270.072509, Mass diff 0 (0.66 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-5H]+, Rule of HR True" -271.07489 2128471 -272.12436 1392408 "Theoretical m/z 272.125081, Mass diff 0 (0 ppm), Formula C17H16F2N" -273.09582 3277308 "Theoretical m/z 273.095984, Mass diff 0 (0.6 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC=CC=1(OCC)), Annotation [C16H15F2NO-2H]+, Rule of HR False" -274.0672 5599291 "Theoretical m/z 274.067402, Mass diff 0 (0.74 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(O))CO3, Annotation [C15H11F2NO2-H]+, Rule of HR True" -275.07034 786627 -284.08801 3420436 "Theoretical m/z 284.088134, Mass diff 0 (0.44 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-5H]+, Rule of HR True" -284.10785 396583 "Theoretical m/z 284.108142, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H16FNO2-H]+, Rule of HR True" -285.09604 7304372 "Theoretical m/z 285.095959, Mass diff 0 (0.28 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C=1C=CC=CC=1(OCC))C), Annotation [C17H17F2NO-4H]+, Rule of HR False" -286.10342 2594446 -287.12421 739229 "Theoretical m/z 287.124747, Mass diff 0 (0 ppm), Formula C18H17F2O" -288.08295 749720 "Theoretical m/z 288.083057, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OC))CO3, Annotation [C16H13F2NO2-H]+, Rule of HR True" -294.16528 2697498 "Theoretical m/z 294.165803, Mass diff 0 (0 ppm), Formula C20H21FN" -295.16864 470029 -296.14456 3233900 "Theoretical m/z 296.144519, Mass diff 0 (0.14 ppm), SMILES FC=1C=CC=CC=1C3=NC(C2=CC=C(C=C2)C(C)(C)C)CO3, Annotation [C19H20FNO-H]+, Rule of HR True" -297.1477 477878 -298.1037 696441 "Theoretical m/z 298.103789, Mass diff 0 (0.3 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-5H]+, Rule of HR True" -298.14029 1491603 "Theoretical m/z 298.140191, Mass diff 0 (0.33 ppm), SMILES FC2=CC=CC(F)=C2(C=NC(C1=CC=C(C=C1)C(C)(C)C)C), Annotation [C19H21F2N-3H]+, Rule of HR True" -299.12412 775531 "Theoretical m/z 299.124206, Mass diff 0 (0.29 ppm), SMILES FC1=CC=CC(F)=C1COCCC2=CC=C(C=C2)C(C)(C)C, Annotation [C19H22F2O-5H]+, Rule of HR True" -300.11939 28029058 "Theoretical m/z 300.119439, Mass diff 0 (0.16 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(O))C(C)(C)C), Annotation [C18H19F2NO-3H]+, Rule of HR True" -301.12268 4898649 -302.09857 14561452 "Theoretical m/z 302.098713, Mass diff 0 (0.47 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC=CC=2(OCC))CO3, Annotation [C17H15F2NO2-H]+, Rule of HR True" -303.10156 1956321 -306.12863 456581 "Theoretical m/z 306.129417, Mass diff 0 (0 ppm), Formula C20H17FNO" -310.16006 413002 "Theoretical m/z 310.16018, Mass diff 0 (0.39 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-3H]+, Rule of HR True" -311.16785 4202622 -312.15625 481173 "Theoretical m/z 312.156381, Mass diff 0 (0 ppm), Formula C20H20F2N" -312.17587 5277008 "Theoretical m/z 312.17583, Mass diff 0 (0.13 ppm), SMILES FC=2C=CC=CC=2(C=NCC=1C=CC(=CC=1(OCC))C(C)(C)C), Annotation [C20H24FNO-H]+, Rule of HR True" -313.17908 1541592 -314.13486 4603364 "Theoretical m/z 314.135095, Mass diff 0 (0.75 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-3H]+, Rule of HR True" -315.13745 1284063 -316.15103 529336 "Theoretical m/z 316.150745, Mass diff 0 (0.9 ppm), SMILES FC2=CC=CC(F)=C2(C=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO-H]+, Rule of HR True" -321.15234 462266 -322.16049 477463 "Theoretical m/z 322.160155, Mass diff 0 (1.04 ppm), SMILES FC=2C=CC=CC=2(C=NC(C=1C=CC(=CC=1(OCC))C(C)(C)C)C), Annotation [C21H26FNO-5H]+, Rule of HR True" -324.13919 706121 "Theoretical m/z 324.139428, Mass diff 0 (0.74 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H22FNO2-3H]+, Rule of HR True" -330.12982 23645208 "Theoretical m/z 330.129999, Mass diff 0 (0.54 ppm), SMILES FC2=CC=CC(F)=C2(C(O)=NCC=1C=CC(=CC=1(OC))C(C)(C)C), Annotation [C19H21F2NO2-3H]+, Rule of HR True" -331.13318 6445398 -332.1362 767018 -339.16287 4693150 -340.17084 5552209 "Theoretical m/z 340.170734, Mass diff 0 (0.31 ppm), SMILES FC=1C=CC=CC=1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H24FNO2-H]+, Rule of HR True" -341.17407 1090521 -342.12979 1221142 "Theoretical m/z 342.13056, Mass diff 0 (0 ppm), Formula C20H18F2NO2" -344.14554 6455454 "Theoretical m/z 344.145649, Mass diff 0 (0.32 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OC))C(C)(C)C)CO3, Annotation [C20H21F2NO2-H]+, Rule of HR True" -345.14893 1487209 -358.16104 1122816 "Theoretical m/z 358.16186, Mass diff 0 (0 ppm), Formula C21H22F2NO2" -359.16888 8156903 "Theoretical m/z 359.169129, Mass diff 0 (0.69 ppm), SMILES FC1=CC=CC(F)=C1C3=NC(C=2C=CC(=CC=2(OCC))C(C)(C)C)CO3, Annotation [C21H23F2NO2]+, Rule of HR False" -360.17233 1786570 - -NAME: Fenarimol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2638.9 -PRECURSORMZ: 330.03189 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H12Cl2N2O -INCHIKEY: NHOWDZOIZKMVAI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 82 -71.08549 670201 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -74.01504 595705 "Theoretical m/z 74.015103, Mass diff 0 (0.85 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 2925243 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.03072 1037844 "Theoretical m/z 76.030753, Mass diff 0 (0.43 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03851 1107208 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -79.02904 4816816 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" -80.03684 1462167 -85.10114 869828 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.0229 834179 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0307 1284801 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.03348 775182 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06986 820052 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.52684 1717461 -94.53465 615485 -97.10116 667022 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -102.04637 776070 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -107.02391 22439006 "Theoretical m/z 107.023988, Mass diff 0 (0.73 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" -108.02724 2163833 -110.99952 3475377 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00736 4267396 -112.99651 2228168 -114.00442 1790463 -128.04933 815041 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" -128.06189 870423 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.04456 1195002 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -129.06973 1210518 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -137.01562 625914 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" -138.99442 53122348 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=C(C=C1)Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00557 4566163 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99773 4070888 -140.99139 17512968 -141.9948 1202613 -148.00726 582654 -150.04634 1234035 -151.05408 1178591 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06195 3887622 -153.06525 646410 -163.05403 1208434 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.0618 875885 -174.01038 595067 "Theoretical m/z 174.010497, Mass diff 0 (0.67 ppm), SMILES N=CC(=C)CC1=CC=C(C=C1)Cl, Annotation [C10H10ClN-5H]+, Rule of HR True" -176.06201 1447263 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" -178.07756 557706 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -183.05521 2459753 "Theoretical m/z 183.055292, Mass diff 0 (0.45 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2, Annotation [C11H10N2O-3H]+, Rule of HR True" -186.04642 651930 -187.05409 2928918 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -188.06192 1831976 -189.06975 3665449 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.02902 1574258 "Theoretical m/z 190.029232, Mass diff 0 (1.12 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-4H]+, Rule of HR False" -190.07307 601008 -191.0369 7709706 "Theoretical m/z 191.037057, Mass diff 0 (0.82 ppm), SMILES N=CN=CCCC1=CC=C(C=C1)Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" -192.04022 1142713 -193.03403 2492507 -199.03084 687335 "Theoretical m/z 199.030908, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" -212.04919 545306 "Theoretical m/z 212.050024, Mass diff 0 (0 ppm), Formula C16H6N" -214.06502 1904794 "Theoretical m/z 214.065674, Mass diff 0 (0 ppm), Formula C16H8N" -215.0256 937784 "Theoretical m/z 215.025827, Mass diff 0 (1.05 ppm), SMILES OC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C13H11ClO-3H]+, Rule of HR True" -217.01633 776094 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" -219.03189 21464542 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=C(C=C2)Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" -220.03516 2756768 -221.0289 6879330 "Theoretical m/z 221.024843, Mass diff -0.005 (0 ppm), Formula C8H11Cl2N2O" -222.03212 972017 -223.03075 2085457 "Theoretical m/z 223.030898, Mass diff 0 (0.66 ppm), SMILES C=CC(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C15H13Cl-5H]+, Rule of HR True" -225.02766 769996 "Theoretical m/z 225.023781, Mass diff -0.004 (0 ppm), Formula C12H11Cl2" -242.08371 878355 -243.09196 935972 "Theoretical m/z 243.091668, Mass diff 0 (1.2 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C=3C=CC=CC=3, Annotation [C17H14N2-3H]+, Rule of HR True" -250.04166 845536 "Theoretical m/z 250.041808, Mass diff 0 (0.59 ppm), SMILES N=CC(=C)C(C1=CC=CC=C1)C2=CC=CC=C2Cl, Annotation [C16H14ClN-5H]+, Rule of HR True" -251.00234 22635662 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES OC(C1=CC=C(C=C1)Cl)C2=CC=CC=C2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" -252.00565 3326096 -252.99931 14305152 -254.00264 1975343 -254.99631 2496820 -277.0527 1290393 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-3H]+, Rule of HR True" -278.06149 589169 -279.0687 973641 "Theoretical m/z 279.068348, Mass diff 0 (1.26 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2-H]+, Rule of HR True" -295.06323 7863919 "Theoretical m/z 295.063282, Mass diff 0 (0.18 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=CC=C2)C3=CC=CC=C3Cl, Annotation [C17H13ClN2O-H]+, Rule of HR True" -296.06662 1564646 -297.06018 2637744 -313.02911 826499 "Theoretical m/z 313.029377, Mass diff 0 (0.85 ppm), SMILES N1=CN=CC(=C1)C(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2-H]+, Rule of HR True" -330.03189 4892489 "Theoretical m/z 330.032105, Mass diff 0 (0.65 ppm), SMILES OC(C1=CN=CN=C1)(C2=CC=C(C=C2)Cl)C3=CC=CC=C3Cl, Annotation [C17H12Cl2N2O]+, Rule of HR False" -331.0351 1080556 -332.02896 3088452 -333.03244 592646 - -NAME: Fluquinconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2744.9 -PRECURSORMZ: 347.8204 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H8Cl2FN5O -INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 36 -81.01358 1289057 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" -94.02142 1609255 -100.0182 1968195 "Theoretical m/z 100.018724, Mass diff 0 (0 ppm), Formula C7H2N" -108.02444 12140298 "Theoretical m/z 108.0244, Mass diff 0 (0.37 ppm), SMILES FC=1C=CC(N)=CC=1, Annotation [C6H6FN-3H]+, Rule of HR True" -108.98404 3040830 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -123.99493 4653508 "Theoretical m/z 123.994851, Mass diff 0 (0.63 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" -125.99193 1613372 -132.96063 1704872 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" -134.02748 2541698 -134.95766 1435434 -153.49156 1304755 -162.02245 1596435 "Theoretical m/z 162.022391, Mass diff 0 (0.37 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-2H]+, Rule of HR False" -163.03024 2315931 "Theoretical m/z 163.030216, Mass diff 0 (0.15 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC1=2, Annotation [C8H5FN2O-H]+, Rule of HR True" -170.01967 1593242 "Theoretical m/z 170.01728, Mass diff -0.003 (0 ppm), Formula C8H6ClFN" -170.96376 1786652 "Theoretical m/z 170.963711, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1NC)Cl)Cl, Annotation [C7H7Cl2N-4H]+, Rule of HR False" -172.96089 1719086 -244.02005 3025268 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" -258.02319 1872765 -263.0491 1302540 "Theoretical m/z 263.049977, Mass diff 0 (0 ppm), Formula C12H9ClFN4" -272.01474 8430260 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C2=CC=C(C=C2)Cl), Annotation [C14H8ClFN2O-2H]+, Rule of HR False" -274.01181 2714389 "Theoretical m/z 274.016513, Mass diff 0.004 (0 ppm), Formula C14HFN5O" -278.06003 2173287 -286.01794 9264219 "Theoretical m/z 286.017785, Mass diff 0 (0.54 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(N)N1C2=CC=C(C=C2)Cl), Annotation [C14H9ClFN3O-3H]+, Rule of HR True" -288.01489 2915285 "Theoretical m/z 288.01067, Mass diff -0.005 (0 ppm), Formula C11H9Cl2FN3O" -298.01807 18740878 "Theoretical m/z 298.017791, Mass diff 0 (0.94 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC)N1C2=CC=C(C=C2)Cl), Annotation [C15H11ClFN3O-5H]+, Rule of HR True" -299.02152 2915475 -300.01508 6215115 -306.9837 2154262 "Theoretical m/z 306.98357, Mass diff 0 (0.42 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=CN1C=2C=CC(=CC=2Cl)Cl), Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" -308.98074 1457014 "Theoretical m/z 308.974619, Mass diff -0.007 (0 ppm), Formula C12H4Cl2FN4O" -313.02875 16573859 "Theoretical m/z 313.02868, Mass diff 0 (0.22 ppm), SMILES O=C1C=3C=C(F)C=CC=3(N=C(NC=N)N1C2=CC=C(C=C2)Cl), Annotation [C15H10ClFN4O-3H]+, Rule of HR True" -314.03241 2695700 -315.02573 5301050 "Theoretical m/z 315.020427, Mass diff -0.006 (0 ppm), Formula C15H9Cl2N4" -340.03989 124717632 "Theoretical m/z 340.0396, Mass diff 0 (0.85 ppm), SMILES O=C2C=4C=C(F)C=CC=4(N=C(N1N=CN=C1)N2C3=CC=C(C=C3)Cl), Annotation [C16H9ClFN5O-H]+, Rule of HR True" -341.04352 20615764 -342.03674 39894556 -343.04047 6504804 - -NAME: Flusilazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2204.8 -PRECURSORMZ: 315.10016 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H15F2N3Si -INCHIKEY: FQKUGOMFVDPBIZ-UHFFFAOYSA-N -INCHI: -SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 45 -77.03853 1158263 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.03851 1002387 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -90.04638 1401026 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" -91.05421 2696071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -109.04477 1402735 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" -123.00593 3160621 "Theoretical m/z 123.00663, Mass diff 0 (0 ppm), Formula C6H4FSi" -128.02734 4238068 "Theoretical m/z 128.024872, Mass diff -0.003 (0 ppm), Formula C7H2N3" -137.0152 1247905 "Theoretical m/z 137.013973, Mass diff -0.002 (0 ppm), Formula C9HN2" -139.03723 2350812 "Theoretical m/z 139.037387, Mass diff 0 (1.13 ppm), SMILES FC1=CC=C(C=C1)[Si]C, Annotation [C7H9FSi-H]+, Rule of HR True" -150.04636 3303032 "Theoretical m/z 150.04675, Mass diff 0 (0 ppm), Formula C7H5FN3" -151.05409 5032029 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" -152.06194 7226126 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -153.06526 1725950 -155.03217 9296184 "Theoretical m/z 155.031702, Mass diff -0.001 (0 ppm), Formula C10H7Si" -156.03548 1105660 -162.97023 1153571 -163.05412 1246724 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" -164.06184 1611630 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" -165.06984 8603766 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.01794 1684393 -166.07315 1905300 -170.05244 1542567 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" -173.98109 2400518 "Theoretical m/z 173.980001, Mass diff -0.002 (0 ppm), Formula C11NSi" -179.06032 1275898 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" -183.06041 3027305 "Theoretical m/z 183.061003, Mass diff 0 (0 ppm), Formula C13H8F" -200.98676 5601740 -204.03232 2087135 -206.05437 28165986 "Theoretical m/z 206.054432, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)[Si]CN2N=CN=C2, Annotation [C9H10FN3Si-H]+, Rule of HR True" -207.05768 3096774 -208.05113 1056410 -213.05292 1041774 "Theoretical m/z 213.053033, Mass diff 0 (0.53 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=CC=C2)C, Annotation [C13H13FSi-3H]+, Rule of HR True" -217.02795 2767585 "Theoretical m/z 217.027963, Mass diff 0 (0.06 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-3H]+, Rule of HR True" -219.04353 3066975 "Theoretical m/z 219.043613, Mass diff 0 (0.38 ppm), SMILES FC1=CC=C(C=C1)[Si]C2=CC=C(F)C=C2, Annotation [C12H10F2Si-H]+, Rule of HR True" -220.07004 9147304 "Theoretical m/z 220.070072, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)[Si](C)CN2N=CN=C2, Annotation [C10H12FN3Si-H]+, Rule of HR True" -224.06485 5380861 "Theoretical m/z 224.064399, Mass diff -0.001 (0 ppm), Formula C12H10N3Si" -231.04362 2915397 "Theoretical m/z 231.043603, Mass diff 0 (0.07 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-3H]+, Rule of HR True" -233.05914 100236896 "Theoretical m/z 233.059253, Mass diff 0 (0.49 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)C, Annotation [C13H12F2Si-H]+, Rule of HR True" -234.0631 12091318 -235.05589 4936842 -246.06699 4185578 -251.06963 9236836 "Theoretical m/z 251.06923, Mass diff -0.001 (0 ppm), Formula C16H12FSi" -252.07362 1165000 -300.07614 4710592 "Theoretical m/z 300.076313, Mass diff 0 (0.58 ppm), SMILES FC1=CC=C(C=C1)[Si](C2=CC=C(F)C=C2)CN3N=CN=C3, Annotation [C15H13F2N3Si-H]+, Rule of HR True" -314.09168 8096411 "Theoretical m/z 314.092505, Mass diff 0 (0 ppm), Formula C16H14F2N3Si" -315.10016 3931112 - -NAME: Flutriafol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2126.7 -PRECURSORMZ: 296.14093 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H13F2N3O -INCHIKEY: JWUCHKBSVLQQCO-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 27 -71.08549 940191 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -75.02293 2870467 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -82.03996 8296118 "Theoretical m/z 82.039974, Mass diff 0 (0.17 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04773 9368567 -94.02133 618521 "Theoretical m/z 94.02133, Mass diff 0 (0 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-2H]+, Rule of HR False" -95.02912 5892988 "Theoretical m/z 95.029155, Mass diff 0 (0.37 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.03693 864981 "Theoretical m/z 96.03698, Mass diff 0 (0.52 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F]+, Rule of HR False" -109.04479 1862757 "Theoretical m/z 109.044803, Mass diff 0 (0.12 ppm), SMILES FC1=CC=C(C=C1)C, Annotation [C7H7F-H]+, Rule of HR True" -113.03971 976486 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -123.02395 60428452 "Theoretical m/z 123.024072, Mass diff 0 (0.99 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02734 3755203 -138.04747 1497797 "Theoretical m/z 138.047553, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)C(O)C, Annotation [C8H9FO-2H]+, Rule of HR False" -164.06172 30301746 "Theoretical m/z 164.0624, Mass diff 0 (0 ppm), Formula C8H7FN3" -165.06522 3234874 -169.04459 875485 "Theoretical m/z 169.045353, Mass diff 0 (0 ppm), Formula C12H6F" -170.05254 3336211 "Theoretical m/z 170.052979, Mass diff 0 (0 ppm), Formula C7H6F2N3" -177.04651 721854 "Theoretical m/z 177.045867, Mass diff 0.001 (3.63 ppm), SMILES FC1=CC=C(C=C1)C(O)CNC=N, Annotation [C9H11FN2O-5H]+, Rule of HR True" -178.05429 1774418 -179.04359 691676 "Theoretical m/z 179.04208, Mass diff -0.002 (0 ppm), Formula C9H5F2N2" -183.06041 879355 "Theoretical m/z 183.060449, Mass diff 0 (0.21 ppm), SMILES FC1=CC=CC=C1CC2=CC=CC=C2, Annotation [C13H11F-3H]+, Rule of HR True" -188.04314 844864 -198.04746 676295 "Theoretical m/z 198.047543, Mass diff 0 (0.42 ppm), SMILES FC1=CC=CC=C1C(O)C2=CC=CC=C2, Annotation [C13H11FO-4H]+, Rule of HR False" -201.05093 2272442 "Theoretical m/z 201.051034, Mass diff 0 (0.52 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2(F), Annotation [C13H10F2-3H]+, Rule of HR True" -213.99322 836998 -214.05864 693542 -219.06151 25785398 "Theoretical m/z 219.061603, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2(F), Annotation [C13H10F2O-H]+, Rule of HR True" -220.06482 3504351 - -NAME: Hexaconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2125.5 -PRECURSORMZ: 281.05115 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H17Cl2N3O -INCHIKEY: STMIIPIFODONDC-UHFFFAOYSA-N -INCHI: -SMILES: CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 78 -70.07771 471299 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08552 961984 "Theoretical m/z 71.085529, Mass diff 0 (0.13 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -75.02294 882875 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03997 20313164 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 16717919 -84.05115 988773 -85.06477 386637 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OCCCCC, Annotation [C5H12O-3H]+, Rule of HR True" -85.10116 1229440 "Theoretical m/z 85.101177, Mass diff 0 (0.2 ppm), SMILES CCCCCC, Annotation [C6H14-H]+, Rule of HR True" -89.03855 1335250 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -95.02914 538451 -99.02286 766326 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -102.04638 381530 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -108.98395 1108567 "Theoretical m/z 108.983957, Mass diff 0 (0.06 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.04481 1250968 -109.99175 451810 -110.99957 1898976 "Theoretical m/z 110.999607, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00744 739131 -113.03984 477809 "Theoretical m/z 113.039125, Mass diff -0.001 (0 ppm), Formula C9H5" -114.04648 390690 -115.05421 910209 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -124.02737 999879 "Theoretical m/z 124.027765, Mass diff 0 (0 ppm), Formula C2H7ClN3O" -125.01522 2707896 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -127.01228 773756 -131.04913 563812 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -136.00746 958524 -138.0475 501251 -139.00568 2290502 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.00276 668055 -142.07767 517245 -143.08553 890580 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.96062 594453 "Theoretical m/z 144.960636, Mass diff 0 (0.11 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.97621 2553312 "Theoretical m/z 146.976286, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -148.97333 1923372 -149.01529 522053 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -153.01007 514209 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" -158.97629 8857726 "Theoretical m/z 158.976276, Mass diff 0 (0.09 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97957 612653 -160.97331 5680816 -161.97658 647788 -162.97035 1317060 -167.08542 404691 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -170.9762 911401 "Theoretical m/z 170.976281, Mass diff 0 (0.48 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" -172.95563 9107831 "Theoretical m/z 172.955545, Mass diff 0 (0.49 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95894 621762 -174.97119 14626509 "Theoretical m/z 174.971195, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-H]+, Rule of HR True" -175.97452 959477 -176.96823 6557888 -177.97156 405001 -178.05431 1892483 -178.96526 809461 -179.04352 695831 -180.05133 578819 -184.9919 599997 "Theoretical m/z 184.991937, Mass diff 0 (0.2 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -186.98891 1136936 -187.97896 661225 "Theoretical m/z 187.979025, Mass diff 0 (0.35 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-2H]+, Rule of HR False" -188.04312 655342 -188.98666 1704852 "Theoretical m/z 188.98685, Mass diff 0 (1.01 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" -189.97614 446378 -190.98387 617181 -213.02324 1797212 "Theoretical m/z 213.023233, Mass diff 0 (0.03 ppm), SMILES C1=CC(=CC(=C1CCCCC)Cl)Cl, Annotation [C11H14Cl2-3H]+, Rule of HR True" -213.9933 37508360 -214.99651 4488483 -215.02019 1003246 -215.9904 23643660 -216.99362 2609010 -217.98744 3763424 -220.06488 694840 -231.03383 9815807 "Theoretical m/z 231.033802, Mass diff 0 (0.12 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CCCC, Annotation [C11H14Cl2O-H]+, Rule of HR True" -232.03711 1120655 -233.03084 6273470 -234.03398 740520 -235.02791 981650 -256.00375 5845720 "Theoretical m/z 256.003894, Mass diff 0 (0.56 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" -257.00714 679775 -258.00092 3617490 -259.00458 388104 -259.99802 502557 -278.10553 1078804 "Theoretical m/z 278.105457, Mass diff 0 (0.26 ppm), SMILES OC(C=1C=CC=CC=1Cl)(CN2N=CN=C2)CCCC, Annotation [C14H18ClN3O-H]+, Rule of HR True" - -NAME: Nuarimol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2440.1 -PRECURSORMZ: 314.0614 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H12ClFN2O -INCHIKEY: SAPGTCDSBGMXCD-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 102 -74.01505 554866 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-4H]+, Rule of HR False" -75.02291 3019464 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -76.0307 531990 "Theoretical m/z 76.030753, Mass diff 0 (0.69 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-2H]+, Rule of HR False" -77.03852 487245 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -79.02904 4850430 "Theoretical m/z 79.029071, Mass diff 0 (0.4 ppm), SMILES N1=CN=CC=C1, Annotation [C4H4N2-H]+, Rule of HR True" -80.03685 1450963 -85.02601 1144187 -85.10114 503153 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -87.0229 425903 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -88.0307 454083 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" -93.03346 667561 "Theoretical m/z 93.03404, Mass diff 0 (0 ppm), Formula C6H5O" -93.06987 604295 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -93.52683 769626 -94.02132 448066 -95.02908 2844297 "Theoretical m/z 95.029155, Mass diff 0 (0.79 ppm), SMILES FC1=CC=CC=C1, Annotation [C6H5F-H]+, Rule of HR True" -96.03691 695908 -98.03616 488356 -103.52988 1024818 -104.06198 466403 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06986 485936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -107.02392 23990402 "Theoretical m/z 107.023988, Mass diff 0 (0.64 ppm), SMILES OCC1=CN=CN=C1, Annotation [C5H6N2O-3H]+, Rule of HR True" -108.02721 1680102 -110.9995 1719322 "Theoretical m/z 110.999607, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.00734 4597122 -112.99649 1374069 -113.03954 770367 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" -114.00442 1719256 -120.03691 897357 -123.02393 17954754 "Theoretical m/z 123.024072, Mass diff 0 (1.15 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" -124.02734 1236054 -129.0446 751876 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" -129.06975 862214 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.02908 566320 "Theoretical m/z 131.029159, Mass diff 0 (0.6 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-5H]+, Rule of HR True" -131.0854 372047 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -132.03682 670650 -133.04468 478919 "Theoretical m/z 133.044809, Mass diff 0 (0.97 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" -138.99442 36646700 "Theoretical m/z 138.994516, Mass diff 0 (0.69 ppm), SMILES OCC1=CC=CC=C1Cl, Annotation [C7H7ClO-3H]+, Rule of HR True" -139.00558 1940782 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.99773 2534118 -140.99139 11951116 "Theoretical m/z 140.990731, Mass diff -0.001 (0 ppm), Formula C7H3ClF" -141.99483 829671 -147.04768 463992 -148.05551 1105021 "Theoretical m/z 148.055703, Mass diff 0 (1.31 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" -149.02328 395412 -150.04628 513922 -152.06198 504494 -155.0602 441640 -158.03999 436911 "Theoretical m/z 158.040053, Mass diff 0 (0.4 ppm), SMILES FC1=CC=C(C=C1)CC(=C)C=N, Annotation [C10H10FN-5H]+, Rule of HR True" -168.03691 589364 -169.04468 642426 -170.0525 4201439 -171.06033 1280596 -174.05873 1099569 -175.06656 8646483 "Theoretical m/z 175.066598, Mass diff 0 (0.22 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" -176.06979 1261020 -181.04466 872685 "Theoretical m/z 181.044799, Mass diff 0 (0.77 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-5H]+, Rule of HR True" -182.05254 525673 -183.06042 2904613 "Theoretical m/z 183.060449, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC=2, Annotation [C13H11F-3H]+, Rule of HR True" -184.06366 442108 -187.05414 1315392 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" -191.03694 2205668 "Theoretical m/z 191.037057, Mass diff 0 (0.61 ppm), SMILES N=CN=CCCC1=CC=CC=C1Cl, Annotation [C10H11ClN2-3H]+, Rule of HR True" -193.03407 677239 -194.05252 681852 -196.06815 1049600 -197.05093 395906 "Theoretical m/z 197.051501, Mass diff 0 (0 ppm), Formula C12H6FN2" -199.0553 877211 "Theoretical m/z 199.055368, Mass diff 0 (0.34 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC=2, Annotation [C13H11FO-3H]+, Rule of HR True" -201.04575 790741 "Theoretical m/z 201.046558, Mass diff 0.001 (4.02 ppm), SMILES C1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H11Cl-H]+, Rule of HR True" -202.05344 553273 -203.06136 20662322 "Theoretical m/z 203.061512, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CN=CN=C2, Annotation [C11H9FN2O-H]+, Rule of HR True" -204.06476 2676294 -205.04477 1554703 "Theoretical m/z 205.044804, Mass diff 0 (0.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-7H]+, Rule of HR True" -206.05263 1443941 -207.06041 7018120 "Theoretical m/z 207.060454, Mass diff 0 (0.21 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC=2, Annotation [C15H13F-5H]+, Rule of HR True" -208.06345 1818213 -209.01149 500756 -217.02136 666124 "Theoretical m/z 217.021478, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)CC2=CC=CC=C2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" -219.03189 4831986 "Theoretical m/z 219.031971, Mass diff 0 (0.37 ppm), SMILES OC(C1=CN=CN=C1)C2=CC=CC=C2Cl, Annotation [C11H9ClN2O-H]+, Rule of HR True" -220.03522 554730 -221.0289 1460259 "Theoretical m/z 221.028179, Mass diff -0.001 (0 ppm), Formula C11H7ClFN2" -222.07109 502452 "Theoretical m/z 222.071349, Mass diff 0 (1.17 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC=2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" -223.05554 372669 "Theoretical m/z 223.055373, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC=2, Annotation [C15H13FO-5H]+, Rule of HR True" -232.0556 1186560 "Theoretical m/z 232.055699, Mass diff 0 (0.43 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-7H]+, Rule of HR True" -234.07129 1571405 "Theoretical m/z 234.071349, Mass diff 0 (0.25 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FN-5H]+, Rule of HR True" -235.03192 35328760 "Theoretical m/z 235.032047, Mass diff 0 (0.54 ppm), SMILES FC1=CC=C(C=C1)C(O)C2=CC=CC=C2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" -236.03523 4887810 -237.0289 11317503 -238.03221 1565107 -252.08177 482647 "Theoretical m/z 252.081918, Mass diff 0 (0.59 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC=2, Annotation [C16H14FNO-3H]+, Rule of HR True" -260.07458 531308 -261.08228 1931605 "Theoretical m/z 261.082239, Mass diff 0 (0.16 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-3H]+, Rule of HR True" -262.0899 883211 -263.09863 372243 "Theoretical m/z 263.097889, Mass diff 0.001 (2.82 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2-H]+, Rule of HR True" -277.07712 493782 "Theoretical m/z 277.078993, Mass diff 0.002 (6.76 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C)C2=CC=CC=C2Cl, Annotation [C16H14ClFO+H]+, Rule of HR True" -278.08536 390067 -279.09274 7937537 "Theoretical m/z 279.092823, Mass diff 0 (0.3 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C=3C=CC=CC=3, Annotation [C17H13FN2O-H]+, Rule of HR True" -280.09613 1467844 -297.05896 1448550 "Theoretical m/z 297.058918, Mass diff 0 (0.14 ppm), SMILES FC1=CC=C(C=C1)C(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2-H]+, Rule of HR True" -313.05356 594315 "Theoretical m/z 313.054394, Mass diff 0 (0 ppm), Formula C17H11ClFN2O" -314.0614 9149115 "Theoretical m/z 314.061677, Mass diff 0 (0.88 ppm), SMILES FC1=CC=C(C=C1)C(O)(C2=CN=CN=C2)C3=CC=CC=C3Cl, Annotation [C17H12ClFN2O]+, Rule of HR False" -315.06476 1868459 -316.05862 3051729 -317.06219 622964 - -NAME: Paclobutrazol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2084 -PRECURSORMZ: 281.05081 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H20ClN3O -INCHIKEY: RMOGWMIKYWRTKW-LSLKUGRBSA-N -INCHI: -SMILES: CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 52 -70.07766 777223 "Theoretical m/z 70.077704, Mass diff 0 (0.63 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -77.0385 1057042 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -82.03991 4686852 "Theoretical m/z 82.039974, Mass diff 0 (0.78 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -87.04402 327086 -89.03849 3387576 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04635 802208 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05416 757170 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -98.9995 753027 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -101.03849 391656 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04631 728635 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.05413 3810140 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" -104.06193 465570 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -112.05042 2274769 "Theoretical m/z 112.050541, Mass diff 0 (1.08 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -115.05412 584565 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.04933 452874 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" -117.06974 758120 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -125.01514 26005248 "Theoretical m/z 125.015255, Mass diff 0 (0.92 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.01848 2336147 -127.01213 8615826 -128.01546 733340 -128.06187 920166 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -131.04903 1215365 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" -132.05682 3377329 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" -133.06024 327068 -133.06461 704236 -137.01514 346953 "Theoretical m/z 137.015252, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-3H]+, Rule of HR True" -138.02296 5292454 -139.03075 1882017 "Theoretical m/z 139.030903, Mass diff 0 (1.1 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.01996 1615077 -141.06969 691516 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -149.01515 3578290 "Theoretical m/z 149.015258, Mass diff 0 (0.72 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" -151.01218 1299388 -152.02609 527776 "Theoretical m/z 152.026147, Mass diff 0 (0.38 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-3H]+, Rule of HR True" -153.03384 461322 "Theoretical m/z 153.033972, Mass diff 0 (0.86 ppm), SMILES NCCC1=CC=C(C=C1)Cl, Annotation [C8H10ClN-2H]+, Rule of HR False" -164.02599 804393 "Theoretical m/z 164.026153, Mass diff 0 (0.99 ppm), SMILES C=1C=C(C=CC=1CCNC)Cl, Annotation [C9H12ClN-5H]+, Rule of HR True" -165.01028 321132 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -167.02571 10998176 "Theoretical m/z 167.025827, Mass diff 0 (0.7 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-3H]+, Rule of HR True" -168.02901 925670 -169.0227 3343408 -170.02605 487824 -179.03694 764076 "Theoretical m/z 179.037057, Mass diff 0 (0.65 ppm), SMILES N=CNCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClN2-3H]+, Rule of HR True" -191.03691 1115233 "Theoretical m/z 191.037047, Mass diff 0 (0.72 ppm), SMILES N(=CNCCC1=CC=C(C=C1)Cl)C, Annotation [C10H13ClN2-5H]+, Rule of HR True" -206.04784 820318 "Theoretical m/z 206.047947, Mass diff 0 (0.52 ppm), SMILES N=1C=NN(C=1)CCC2=CC=C(C=C2)Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -208.04483 434325 -209.01141 357068 "Theoretical m/z 209.013973, Mass diff 0.002 (0 ppm), Formula C15HN2" -218.04785 4171030 "Theoretical m/z 218.047952, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3-3H]+, Rule of HR True" -219.05109 489032 -220.04486 1272641 -236.0583 31913978 "Theoretical m/z 236.058521, Mass diff 0 (0.94 ppm), SMILES OCC(N1N=CN=C1)CC2=CC=C(C=C2)Cl, Annotation [C11H12ClN3O-H]+, Rule of HR True" -237.06157 4053188 -238.05525 9724929 -239.05855 1252417 - -NAME: Penconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2037.7 -PRECURSORMZ: 281.05112 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H15Cl2N3 -INCHIKEY: WKBPZYKAUNRMKP-UHFFFAOYSA-N -INCHI: -SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 48 -75.0229 781707 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03993 1512594 "Theoretical m/z 82.039974, Mass diff 0 (0.53 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03851 1770592 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02286 1231502 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -101.03854 641461 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" -102.04635 2572725 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.05415 2852992 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.062 735470 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" -122.99947 3844660 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -124.00734 1138949 -124.99654 1810725 -128.06192 1344626 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06972 1719375 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.00735 1287412 -137.01517 2984302 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00433 818464 -139.01218 1050652 -149.0152 991194 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02303 900272 -151.03081 1260510 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" -157.06343 1391602 -158.9762 51249868 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -159.97954 3761743 -160.97314 33606048 -161.9765 2667514 -162.97018 5920022 -163.97353 873290 -171.98395 2695599 -172.99194 621594 "Theoretical m/z 172.991932, Mass diff 0 (0.05 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-H]+, Rule of HR True" -173.98108 1713296 -179.06215 693176 "Theoretical m/z 179.062204, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=C(C=1)C(C)CCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" -184.99191 778049 "Theoretical m/z 184.991937, Mass diff 0 (0.15 ppm), SMILES C1=CC(=CC(=C1CCC)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -185.99968 5883386 -186.98888 961392 -187.99667 3822187 -192.0321 4223768 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -194.02927 1330532 -201.0231 724835 "Theoretical m/z 201.023227, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1CCCC)Cl)Cl, Annotation [C10H12Cl2-H]+, Rule of HR True" -204.0322 1753017 "Theoretical m/z 204.032297, Mass diff 0 (0.47 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.0479 2957324 "Theoretical m/z 206.047947, Mass diff 0 (0.23 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -208.04492 870276 -212.98535 4536072 -213.99318 954634 "Theoretical m/z 213.993878, Mass diff 0 (0 ppm), Formula C8H6Cl2N3" -214.98238 2770725 -248.09474 61993232 "Theoretical m/z 248.094898, Mass diff 0 (0.64 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)CCC, Annotation [C13H16ClN3-H]+, Rule of HR True" -249.09804 8792173 -250.09166 19806074 -251.09502 2773022 - -NAME: Propiconazole_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2404.4 -PRECURSORMZ: 331.11655 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O2 -INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: -SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 83 -69.06986 374345 "Theoretical m/z 69.069879, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07771 108591 "Theoretical m/z 70.077704, Mass diff 0 (0.09 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -71.08551 246864 "Theoretical m/z 71.085529, Mass diff 0 (0.27 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -72.08886 33454 -75.02293 72094 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -81.06989 56877 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07772 188511 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" -83.08549 124321 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" -84.09336 129143 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" -85.10116 435326 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.07258 50625 "Theoretical m/z 86.072615, Mass diff 0 (0.41 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" -87.04408 49693 "Theoretical m/z 87.044053, Mass diff 0 (0.31 ppm), SMILES OCC(O)CC, Annotation [C4H10O2-3H]+, Rule of HR True" -89.03851 27953 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05424 58124 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.06988 36372 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -97.0648 78188 "Theoretical m/z 97.064789, Mass diff 0 (0.12 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10121 59692 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" -99.04407 128573 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" -99.11681 115079 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.06305 27917 -108.98392 146222 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99192 59752 -110.98106 83025 -111.1168 121702 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -111.98869 34389 -112.12456 84335 -113.13237 71737 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -114.06748 83247 -117.06982 30239 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -118.07772 27283 -122.99961 32219 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.13245 21243 "Theoretical m/z 125.133026, Mass diff 0 (0 ppm), Formula C9H17" -127.07531 26058 "Theoretical m/z 127.075357, Mass diff 0 (0.37 ppm), SMILES O1CC(OC1C)CCC, Annotation [C7H14O2-3H]+, Rule of HR True" -127.14804 64824 -128.04678 175212 -129.05452 854890 -131.08543 75905 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -136.00728 39586 -137.98663 39426 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.99454 122317 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -141.06984 24927 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.06245 20461 -144.9605 44289 -146.05731 66395 -146.95763 147665 -147.06512 363193 -149.02318 202908 -153.16408 23730 -158.97627 81515 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97314 42487 -162.97017 24191 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" -165.07008 40091 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -172.95558 2041850 "Theoretical m/z 172.955545, Mass diff 0 (0.2 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95895 55413 -174.95261 1562774 -175.14818 29927 -175.95593 43979 -176.94969 189062 -177.95302 25521 -190.96605 548220 "Theoretical m/z 190.966114, Mass diff 0 (0.33 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" -191.96922 55277 -192.96315 405076 "Theoretical m/z 192.96118, Mass diff -0.003 (0 ppm), Formula C10H3Cl2" -194.96008 72286 -204.03244 23377 "Theoretical m/z 204.032297, Mass diff 0 (0.7 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.04823 28156 "Theoretical m/z 206.047947, Mass diff 0 (1.38 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -209.02925 64311 -219.13808 27649 -223.16927 23549 -237.05829 90879 "Theoretical m/z 237.056143, Mass diff -0.003 (0 ppm), Formula C9H15Cl2N2O" -242.18291 41829 -257.22656 22433 -259.02869 1172930 "Theoretical m/z 259.028705, Mass diff 0 (0.06 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" -259.1904 24726 -260.03201 66855 -260.19412 33289 -261.02573 835554 -262.02896 96908 -263.02277 150739 -272.02679 29535 -282.05261 22174 "Theoretical m/z 282.056478, Mass diff 0.003 (0 ppm), Formula C13H14Cl2N3" -324.98645 25470 -327.25314 51232 -429.0892 39122 - -NAME: Propiconazole_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2412 -PRECURSORMZ: 306.10004 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H17Cl2N3O2 -INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N -INCHI: -SMILES: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 44 -67.05418 552821 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" -68.06202 1030209 "Theoretical m/z 68.062054, Mass diff 0 (0.5 ppm), SMILES CCCCC, Annotation [C5H12-4H]+, Rule of HR False" -69.06982 3584596 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07767 296247 "Theoretical m/z 70.077704, Mass diff 0 (0.48 ppm), SMILES CCCCC, Annotation [C5H12-2H]+, Rule of HR False" -74.01501 327151 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02289 423811 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -82.03995 412855 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -85.06477 502707 "Theoretical m/z 85.06479, Mass diff 0 (0.24 ppm), SMILES OC(C)CCC, Annotation [C5H12O-3H]+, Rule of HR True" -85.10113 405487 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -86.07256 979517 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)CCC, Annotation [C5H12O-2H]+, Rule of HR False" -99.02284 440748 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -108.98392 1425409 "Theoretical m/z 108.983957, Mass diff 0 (0.34 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -109.99174 640839 -110.98093 740707 -122.99948 723636 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -128.00218 311983 "Theoretical m/z 128.00338, Mass diff 0.001 (0 ppm), Formula C3H8Cl2N" -128.06192 703160 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -136.00735 454881 -137.98656 670044 "Theoretical m/z 137.98773, Mass diff 0.001 (0 ppm), Formula C4H6Cl2N" -138.99443 974958 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -140.99138 296370 -144.96043 738910 "Theoretical m/z 144.960636, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" -146.97612 958672 "Theoretical m/z 146.976286, Mass diff 0 (1.13 ppm), SMILES C=1C=C(C=C(C=1)Cl)Cl, Annotation [C6H4Cl2+H]+, Rule of HR True" -148.97328 421393 -158.9762 1238744 "Theoretical m/z 158.976276, Mass diff 0 (0.48 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97322 768016 -162.97041 313978 "Theoretical m/z 162.971745, Mass diff 0.001 (0 ppm), Formula C6H5Cl2O" -172.95554 27286380 "Theoretical m/z 172.955545, Mass diff 0 (0.03 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" -173.95885 2084001 -174.95248 17524622 -175.95583 1373581 -176.94952 2821346 -190.96594 9788582 "Theoretical m/z 190.966114, Mass diff 0 (0.91 ppm), SMILES OC(O)C=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O2-H]+, Rule of HR True" -191.96925 742698 -192.9631 6309526 "Theoretical m/z 192.96118, Mass diff -0.002 (0 ppm), Formula C10H3Cl2" -193.96643 443129 -194.96013 1008784 -206.04793 605781 "Theoretical m/z 206.047947, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-H]+, Rule of HR True" -256.00366 275476 "Theoretical m/z 256.003894, Mass diff 0 (0.92 ppm), SMILES OC(C=1C=CC(=CC=1Cl)Cl)CN2N=CN=C2, Annotation [C10H9Cl2N3O-H]+, Rule of HR True" -259.02862 16228730 "Theoretical m/z 259.028705, Mass diff 0 (0.33 ppm), SMILES O1CC(OC1C=2C=CC(=CC=2Cl)Cl)CCC, Annotation [C12H14Cl2O2-H]+, Rule of HR True" -260.03195 2049103 -261.0256 10371682 -262.02893 1315964 -263.02258 1715132 - -NAME: Tebuconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2434.3 -PRECURSORMZ: 294.11774 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C16H22ClN3O -INCHIKEY: PXMNMQRDXWABCY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 57 -67.05418 607234 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CC(C)(C)C, Annotation [C5H12-5H]+, Rule of HR True" -70.03995 5693050 "Theoretical m/z 70.039976, Mass diff 0 (0.37 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -77.03853 1026488 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 322875 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 387318 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 385668 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03995 5327692 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04775 4562284 -85.06475 1316042 "Theoretical m/z 85.06479, Mass diff 0 (0.47 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-3H]+, Rule of HR True" -85.10114 1544027 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-H]+, Rule of HR True" -89.03853 3420965 "Theoretical m/z 89.038575, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04639 661825 "Theoretical m/z 90.046401, Mass diff 0 (0.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05419 763119 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -98.99954 1153934 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.08038 401386 "Theoretical m/z 99.080444, Mass diff 0 (-0.65 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -102.04636 335839 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05417 2872456 "Theoretical m/z 103.054223, Mass diff 0 (0.52 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -113.01512 336836 "Theoretical m/z 113.015257, Mass diff 0 (1.21 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" -115.05418 574010 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06979 326450 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -125.01518 27428650 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.0185 2004723 -127.01217 9155065 -128.0619 1995640 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06973 1886801 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07761 488698 -138.023 2164505 -139.03079 2351902 "Theoretical m/z 139.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.02002 945208 -141.0278 1233634 -145.0647 535432 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -150.10251 1154491 "Theoretical m/z 150.102578, Mass diff 0 (0.46 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -151.03081 371038 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -153.04646 2277470 "Theoretical m/z 153.046558, Mass diff 0 (0.64 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -155.06023 1360103 -162.02301 1040506 -163.03081 5861830 "Theoretical m/z 163.030898, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.0342 1407540 -164.11816 539679 "Theoretical m/z 164.118219, Mass diff 0 (0.36 ppm), SMILES N=1C=NN(C=1)CC(C)C(C)(C)C, Annotation [C9H17N3-3H]+, Rule of HR True" -165.02792 3574452 -165.04649 1641240 "Theoretical m/z 165.046548, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" -166.04982 521266 -167.04355 853152 -168.11307 1260663 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -181.04131 500657 "Theoretical m/z 181.041467, Mass diff 0 (0.87 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" -183.03841 334641 -192.03212 704434 "Theoretical m/z 192.03285, Mass diff 0 (0 ppm), Formula C9H7ClN3" -205.07787 755154 "Theoretical m/z 205.077849, Mass diff 0 (0.1 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-5H]+, Rule of HR True" -207.09346 2399679 "Theoretical m/z 207.0935, Mass diff 0 (0.19 ppm), SMILES C=1C=C(C=CC=1CCC(C)C(C)C)Cl, Annotation [C13H19Cl-3H]+, Rule of HR True" -208.09683 446162 -209.0905 673128 -250.074 31522050 "Theoretical m/z 250.074161, Mass diff 0 (0.64 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-H]+, Rule of HR True" -251.07732 3957559 -252.07097 9784922 -253.07431 1224176 -274.11029 1039882 "Theoretical m/z 274.110559, Mass diff 0 (0.98 ppm), SMILES N=1C=NN(C=1)CC(CCC2=CC=C(C=C2)Cl)C(C)C, Annotation [C15H20ClN3-3H]+, Rule of HR True" -276.10751 343220 - -NAME: Tetraconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2000.4 -PRECURSORMZ: 343.69571 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C13H11Cl2F4N3O -INCHIKEY: LQDARGUHUSPFNL-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 47 -82.03997 1732578 "Theoretical m/z 82.039974, Mass diff 0 (0.05 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -89.03856 1807605 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -99.02293 1455918 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" -101.0009 1827911 "Theoretical m/z 101.000888, Mass diff 0 (0.11 ppm), SMILES FC(F)C(F)F, Annotation [C2H2F4-H]+, Rule of HR True" -102.04641 2180031 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -115.05421 1633578 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -122.99954 1947191 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" -125.01524 2014918 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" -129.06981 870774 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -136.00745 7076328 "Theoretical m/z 136.007778, Mass diff 0 (0 ppm), Formula C3H4ClFN3" -137.01523 3412645 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" -138.00444 2388037 -139.01222 1031605 "Theoretical m/z 139.012609, Mass diff 0 (0 ppm), Formula C5H6ClF2" -149.01529 2164217 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02307 1748540 "Theoretical m/z 150.023428, Mass diff 0 (0 ppm), Formula C4H6ClFN3" -151.01227 1138894 "Theoretical m/z 151.012609, Mass diff 0 (0 ppm), Formula C6H6ClF2" -152.00236 1108819 "Theoretical m/z 152.002693, Mass diff 0 (0 ppm), Formula C3H4ClFN3O" -155.00568 841697 "Theoretical m/z 155.006381, Mass diff 0 (0 ppm), Formula C8H5ClF" -158.97627 8414278 "Theoretical m/z 158.976276, Mass diff 0 (0.04 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" -160.97331 5608647 "Theoretical m/z 160.973637, Mass diff 0 (0 ppm), Formula C4H5Cl2F2" -163.00566 1626878 "Theoretical m/z 163.006301, Mass diff 0 (0 ppm), Formula C8H4ClN2" -169.02145 1030308 "Theoretical m/z 169.022031, Mass diff 0 (0 ppm), Formula C9H7ClF" -170.97626 9482360 "Theoretical m/z 170.976281, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-3H]+, Rule of HR True" -171.98404 2159878 "Theoretical m/z 171.984107, Mass diff 0 (0.39 ppm), SMILES C1=CC(=CC(=C1CC)Cl)Cl, Annotation [C8H8Cl2-2H]+, Rule of HR False" -172.97339 6383674 "Theoretical m/z 172.973637, Mass diff 0 (0 ppm), Formula C5H5Cl2F2" -173.98117 1413345 -174.9704 1361189 -183.0791 838764 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.99199 2360936 "Theoretical m/z 184.991937, Mass diff 0 (0.29 ppm), SMILES C1=CC(=CC(=C1C(C)C)Cl)Cl, Annotation [C9H10Cl2-3H]+, Rule of HR True" -185.97461 1373520 "Theoretical m/z 185.974666, Mass diff 0 (0 ppm), Formula C10HClNO" -186.98898 1624848 "Theoretical m/z 186.989287, Mass diff 0 (0 ppm), Formula C6H7Cl2F2" -187.97162 910047 "Theoretical m/z 187.971473, Mass diff -0.001 (0 ppm), Formula C7HClF2NO" -190.98244 3624490 "Theoretical m/z 190.983059, Mass diff 0 (0 ppm), Formula C8H6Cl2F" -191.03702 1100721 "Theoretical m/z 191.037601, Mass diff 0 (0 ppm), Formula C10H8ClN2" -192.97968 1866486 "Theoretical m/z 192.979865, Mass diff 0 (0 ppm), Formula C5H6Cl2F3" -204.03232 2570214 "Theoretical m/z 204.032297, Mass diff 0 (0.12 ppm), SMILES N=1C=NN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C10H10ClN3-3H]+, Rule of HR True" -206.02934 826459 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" -212.98544 991765 "Theoretical m/z 212.986093, Mass diff 0 (0 ppm), Formula C5H7Cl2F4" -218.04804 3796232 "Theoretical m/z 218.047952, Mass diff 0 (0.4 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC=CC=2Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" -220.045 1117666 -254.02451 3515113 "Theoretical m/z 254.024631, Mass diff 0 (0.48 ppm), SMILES N=1C=NN(C=1)CC(C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H11Cl2N3-H]+, Rule of HR True" -256.02154 2055892 -267.01935 3046316 "Theoretical m/z 267.019433, Mass diff 0 (0.31 ppm), SMILES FC(F)C(F)(F)OCC(C=1C=CC=CC=1Cl)C, Annotation [C11H11ClF4O-3H]+, Rule of HR True" -336.052 81645312 -337.05554 11051118 -338.04883 26127950 -339.0527 3540245 - -NAME: Triadimenol_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2056.9 -PRECURSORMZ: 283.04742 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18ClN3O2 -INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 54 -70.03994 5573554 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.0433 239457 -72.98392 430453 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.04674 566755 -75.0229 754606 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03852 434100 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 435733 "Theoretical m/z 79.054228, Mass diff 0 (0.6 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06985 422642 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03994 373877 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04771 466221 -84.05562 667667 -84.09332 323733 "Theoretical m/z 84.093352, Mass diff 0 (0.38 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.0396 1126299 "Theoretical m/z 85.040188, Mass diff 0 (0 ppm), Formula C3H5N2O" -98.99955 2313350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.00735 1039654 -100.99662 517532 -102.0044 357497 -110.03487 298080 "Theoretical m/z 110.03489, Mass diff 0 (0.19 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-3H]+, Rule of HR True" -110.99956 616215 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" -112.05045 20693084 "Theoretical m/z 112.050541, Mass diff 0 (0.81 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -113.01516 463310 "Theoretical m/z 113.015257, Mass diff 0 (0.86 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl+H]+, Rule of HR True" -113.05375 1673398 -126.99445 827883 "Theoretical m/z 126.994526, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO-H]+, Rule of HR True" -128.00223 15175712 "Theoretical m/z 128.002351, Mass diff 0 (0.94 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -129.00555 1474989 -129.9993 4895978 -131.00259 356520 -131.0854 326271 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -139.0056 627460 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -141.01001 1329526 "Theoretical m/z 141.010166, Mass diff 0 (1.1 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" -143.00713 350436 -147.06543 233733 -150.10248 1612782 "Theoretical m/z 150.102578, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -153.02129 495638 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -154.02895 257340 "Theoretical m/z 154.029289, Mass diff 0 (0 ppm), Formula C10H4NO" -168.11305 15995738 "Theoretical m/z 168.113132, Mass diff 0 (0.49 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.00496 558143 "Theoretical m/z 169.00509, Mass diff 0 (0.77 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" -169.11034 252224 "Theoretical m/z 169.110279, Mass diff -0.001 (0 ppm), Formula C9H15NO2" -169.11633 1541469 -170.0127 491753 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" -171.00198 222963 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" -172.00975 247660 -180.03223 326948 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" -181.0162 489388 "Theoretical m/z 181.016321, Mass diff 0 (0.67 ppm), SMILES N=CNCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClN2O-3H]+, Rule of HR True" -182.02925 230809 -183.05718 447645 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" -208.02712 1167855 "Theoretical m/z 208.02721, Mass diff 0 (0.43 ppm), SMILES N=1C=NN(C=1)COC2=CC=C(C=C2)Cl, Annotation [C9H8ClN3O-H]+, Rule of HR True" -209.01158 335330 "Theoretical m/z 209.01123, Mass diff 0 (1.68 ppm), SMILES N=CNC(OC1=CC=C(C=C1)Cl)CO, Annotation [C9H11ClN2O2-5H]+, Rule of HR True" -210.02412 323230 -211.05194 401232 "Theoretical m/z 211.052041, Mass diff 0 (0.48 ppm), SMILES OC(COC1=CC=C(C=C1)Cl)C(C)C, Annotation [C11H15ClO2-3H]+, Rule of HR True" -221.08426 268518 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" -238.03764 260048 "Theoretical m/z 238.037784, Mass diff 0 (0.61 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" -281.05096 384385 -355.06964 475338 - -NAME: Triadimenol_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2070.7 -PRECURSORMZ: 293.17468 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H18ClN3O2 -INCHIKEY: BAZVSMNPJJMILC-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 116 -69.06983 31011 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CC(C)(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 297883 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CC(C)(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.04909 17117 "Theoretical m/z 71.049142, Mass diff 0 (0.73 ppm), SMILES OCC(C)C, Annotation [C4H10O-3H]+, Rule of HR True" -73.02839 42882 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" -75.02293 51576 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 51048 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04639 16245 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05419 18575 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06986 24345 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07766 51031 "Theoretical m/z 82.077702, Mass diff 0 (0.51 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-4H]+, Rule of HR False" -83.08547 20897 "Theoretical m/z 83.085527, Mass diff 0 (0.68 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -84.09334 24526 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.02836 64170 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" -87.04404 22843 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" -89.03853 24431 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05418 66193 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04909 58421 "Theoretical m/z 95.049141, Mass diff 0 (-0.54 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08548 62275 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" -98.0362 25746 -99.04398 139191 -99.11676 16823 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -100.00736 64326 -100.9966 22257 -102.04638 19994 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -104.06197 60791 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -105.06984 23395 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -110.10888 24101 -111.04414 25138 -111.11675 24716 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -112.05044 1143564 "Theoretical m/z 112.050541, Mass diff 0 (0.9 ppm), SMILES OCCN1N=CN=C1, Annotation [C4H7N3O-H]+, Rule of HR True" -113.03841 39769 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -113.05375 118585 -113.13238 86642 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" -115.05416 20056 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06977 21914 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" -119.08546 18047 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -121.0647 29865 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" -126.06743 31281 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" -127.03885 42921 -127.05402 41393 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.00224 853459 "Theoretical m/z 128.002351, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)Cl, Annotation [C6H5ClO]+, Rule of HR False" -128.06192 27589 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.00557 76517 -129.06973 51519 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -129.99931 275135 -131.00262 15333 -131.08543 57996 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" -134.03612 18969 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" -137.13235 16665 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" -139.00558 52933 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" -139.05414 52327 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -139.07526 55566 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" -140.08298 11537 "Theoretical m/z 140.082387, Mass diff -0.001 (0 ppm), Formula C6H10N3O" -141.01004 92435 "Theoretical m/z 141.010166, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=C(C=C1)Cl)C, Annotation [C7H7ClO-H]+, Rule of HR True" -141.0697 146043 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.0071 15221 -144.05687 12078 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.0647 20655 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" -146.07253 14363 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" -147.08029 16273 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -149.02324 13808 -150.10243 102464 "Theoretical m/z 150.102578, Mass diff 0 (0.99 ppm), SMILES N=1C=NN(C=1)CCC(C)(C)C, Annotation [C8H15N3-3H]+, Rule of HR True" -151.02408 17352 -151.07524 13638 "Theoretical m/z 151.075363, Mass diff 0 (-0.82 ppm), SMILES COC1=C(OC)C=C([CH2+])C=C1, Annotation [C9H11O2]+, Rule of HR True" -153.0213 35499 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" -153.06972 41551 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -158.97621 12844 "Theoretical m/z 158.975001, Mass diff -0.002 (0 ppm), Formula C8ClN2" -160.08812 17677 "Theoretical m/z 160.089302, Mass diff 0.001 (0 ppm), Formula C8H15ClN" -161.09598 20554 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" -164.06187 12605 "Theoretical m/z 164.059065, Mass diff -0.003 (0 ppm), Formula C5H11ClN3O" -168.11307 970706 "Theoretical m/z 168.113132, Mass diff 0 (0.37 ppm), SMILES OC(CN1N=CN=C1)C(C)(C)C, Annotation [C8H15N3O-H]+, Rule of HR True" -169.00485 69996 "Theoretical m/z 169.00509, Mass diff 0 (1.42 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-3H]+, Rule of HR True" -169.11639 85442 -170.0127 23999 "Theoretical m/z 170.012915, Mass diff 0 (1.27 ppm), SMILES OCCOC1=CC=C(C=C1)Cl, Annotation [C8H9ClO2-2H]+, Rule of HR False" -171.01062 30631 -174.06754 28102 -174.10364 22297 "Theoretical m/z 174.103924, Mass diff 0 (1.63 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-4H]+, Rule of HR False" -175.11159 15838 "Theoretical m/z 175.111749, Mass diff 0 (0.91 ppm), SMILES O(C1=CC=CC=C1)CCC(C)(C)C, Annotation [C12H18O-3H]+, Rule of HR True" -177.09094 12674 "Theoretical m/z 177.091555, Mass diff 0 (0 ppm), Formula C11H13O2" -178.07753 13812 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -181.06441 32982 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -181.08556 17517 -181.10098 23295 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -183.05678 17812 "Theoretical m/z 183.057668, Mass diff 0 (0 ppm), Formula C10H12ClO" -183.08026 15816 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -186.09927 14638 -190.09866 12767 -191.10644 22936 "Theoretical m/z 191.106653, Mass diff 0 (1.11 ppm), SMILES OC(COC1=CC=CC=C1)C(C)(C)C, Annotation [C12H18O2-3H]+, Rule of HR True" -194.10875 14567 "Theoretical m/z 194.106015, Mass diff -0.003 (0 ppm), Formula C7H17ClN3O" -196.98492 13270 -199.04239 14929 -199.11166 13967 "Theoretical m/z 199.11229, Mass diff 0 (0 ppm), Formula C14H15O" -205.1012 14858 "Theoretical m/z 205.097703, Mass diff -0.004 (0 ppm), Formula C11H13N2O2" -205.12233 13435 "Theoretical m/z 205.122855, Mass diff 0 (0 ppm), Formula C13H17O2" -207.11676 27720 "Theoretical m/z 207.113353, Mass diff -0.004 (0 ppm), Formula C11H15N2O2" -210.01102 18515 "Theoretical m/z 210.011052, Mass diff -0.001 (0 ppm), Formula C13H5ClN" -210.10346 19668 "Theoretical m/z 210.103122, Mass diff -0.001 (0 ppm), Formula C13H12N3" -210.99068 16773 -211.0753 23833 "Theoretical m/z 211.075842, Mass diff 0.001 (2.57 ppm), SMILES O(C1=CC=C(C=C1)Cl)C(N)CC(C)C, Annotation [C11H16ClNO-2H]+, Rule of HR False" -225.04276 29936 "Theoretical m/z 225.042535, Mass diff 0 (1 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)NC=NC, Annotation [C10H13ClN2O2-3H]+, Rule of HR True" -226.99541 12703 -232.12434 19258 -238.03749 45679 "Theoretical m/z 238.037784, Mass diff 0 (1.24 ppm), SMILES OCC(OC1=CC=C(C=C1)Cl)N2N=CN=C2, Annotation [C10H10ClN3O2-H]+, Rule of HR True" -238.96753 46343 "Theoretical m/z 238.96483, Mass diff -0.003 (0 ppm), Formula C12ClN2O2" -240.94694 13418 -242.11723 22833 -248.09468 13129 "Theoretical m/z 248.09545, Mass diff 0 (0 ppm), Formula C13H15ClN3" -252.98325 61236 "Theoretical m/z 252.98048, Mass diff -0.003 (0 ppm), Formula C13H2ClN2O2" -254.96223 21968 -268.9783 19818 -270.96698 18716 -299.00693 14375 -411.13229 139426 -412.13275 46888 -413.12875 29185 -415.03662 14564 - -NAME: Metconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2520.1 -PRECURSORMZ: 319.14459 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H22ClN3O -INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N -INCHI: -SMILES: CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 126 -69.06984 882078 "Theoretical m/z 69.069879, Mass diff 0 (0.56 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.03996 4149192 "Theoretical m/z 70.039976, Mass diff 0 (0.23 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.08549 1409850 "Theoretical m/z 71.085529, Mass diff 0 (0.55 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03853 611040 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 811896 "Theoretical m/z 79.054227, Mass diff 0 (0.21 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" -82.03995 3954402 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04777 3650502 -84.09334 401911 "Theoretical m/z 84.093352, Mass diff 0 (0.14 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.10114 934127 "Theoretical m/z 85.101177, Mass diff 0 (0.43 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" -86.07256 1959560 "Theoretical m/z 86.072615, Mass diff 0 (0.64 ppm), SMILES OC(C)C(C)C, Annotation [C5H12O-2H]+, Rule of HR False" -89.03854 2812979 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04641 541792 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05421 1258662 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06988 261231 "Theoretical m/z 93.069877, Mass diff 0 (0.04 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -95.0855 704267 "Theoretical m/z 95.085527, Mass diff 0 (0.28 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -97.06477 1205100 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10116 535350 "Theoretical m/z 97.101177, Mass diff 0 (0.17 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" -98.03622 276018 -98.10452 221839 -98.99955 536152 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -99.11678 351115 "Theoretical m/z 99.116827, Mass diff 0 (0.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14+H]+, Rule of HR True" -100.99662 225875 -102.04637 333693 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05418 735903 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -107.08549 2125080 "Theoretical m/z 107.085525, Mass diff 0 (0.32 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" -109.10117 343069 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" -110.07109 446339 "Theoretical m/z 110.07127, Mass diff 0 (1.63 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" -110.10895 508792 -111.08041 274252 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES OC1CCCC1(C)(C), Annotation [C7H14O-3H]+, Rule of HR True" -112.00738 439576 -112.12462 212413 -113.13237 226486 "Theoretical m/z 113.132475, Mass diff 0 (0.93 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16+H]+, Rule of HR True" -114.06756 214888 -115.05418 3375800 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06198 1397111 "Theoretical m/z 116.062054, Mass diff 0 (0.64 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.0698 2307557 "Theoretical m/z 117.069879, Mass diff 0 (0.67 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -118.0776 255978 -125.01519 20764222 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -125.09603 4168928 "Theoretical m/z 125.096094, Mass diff 0 (0.51 ppm), SMILES OC1(C)(CCCC1(C)(C)), Annotation [C8H16O-3H]+, Rule of HR True" -126.01851 1375912 -126.0994 346934 -127.0122 5637092 -127.05401 220404 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06194 1347333 "Theoretical m/z 128.062044, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -129.06975 3108183 "Theoretical m/z 129.069869, Mass diff 0 (0.92 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" -130.07764 786665 -131.08543 580613 "Theoretical m/z 131.085519, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" -138.02298 474211 -138.06613 4327012 "Theoretical m/z 138.066186, Mass diff 0 (0.41 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" -139.03081 2219602 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -140.02004 487597 -141.02783 808132 -141.06976 4606048 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07323 697413 -143.08546 345028 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.0569 300115 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.06471 4283698 "Theoretical m/z 145.063453, Mass diff 0.001 (8.66 ppm), SMILES N=1C=NN(C=1)CCC(C)CC, Annotation [C8H15N3-8H]+, Rule of HR False" -146.06808 259802 -147.08032 649273 -149.02328 211331 -151.03081 1312828 "Theoretical m/z 151.030908, Mass diff 0 (0.65 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -151.14806 339599 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" -152.03868 395309 -152.06189 745338 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -152.08159 286154 "Theoretical m/z 152.081842, Mass diff 0 (1.66 ppm), SMILES OC(CN1N=CN=C1)C(C)C, Annotation [C7H13N3O-3H]+, Rule of HR True" -153.04645 1527358 "Theoretical m/z 153.046558, Mass diff 0 (0.71 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -153.08952 2407912 -154.07758 445458 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" -155.08543 883600 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.08037 1119865 "Theoretical m/z 159.079103, Mass diff 0.001 (7.96 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C), Annotation [C9H15N3-6H]+, Rule of HR False" -162.02293 278901 -163.03082 1638629 "Theoretical m/z 163.030898, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.03864 576500 -165.02791 1540915 -165.06976 745901 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07773 325204 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.0257 354659 -167.06212 711822 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" -167.08543 937760 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.03358 312350 "Theoretical m/z 168.033652, Mass diff 0 (0.43 ppm), SMILES OCCCC1=CC=C(C=C1)Cl, Annotation [C9H11ClO-2H]+, Rule of HR False" -169.101 235590 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -175.03082 647027 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" -176.03865 949730 -176.11816 461702 "Theoretical m/z 176.118219, Mass diff 0 (0.33 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C)(C), Annotation [C10H17N3-3H]+, Rule of HR True" -177.0464 966272 "Theoretical m/z 177.046554, Mass diff 0 (0.87 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" -178.03575 462615 -178.0777 524449 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02573 2162436 "Theoretical m/z 179.025817, Mass diff 0 (0.49 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" -179.04343 457091 -179.0622 247358 "Theoretical m/z 179.062204, Mass diff 0 (0.02 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" -180.03355 1064754 "Theoretical m/z 180.033642, Mass diff 0 (0.51 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" -181.04132 2022312 "Theoretical m/z 181.041467, Mass diff 0 (0.81 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-3H]+, Rule of HR True" -181.10107 256696 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.03044 552995 -182.10901 411435 "Theoretical m/z 182.108995, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2, Annotation [C14H20-6H]+, Rule of HR False" -183.03842 474055 -189.04643 444184 "Theoretical m/z 189.046559, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1CC(CC)CC)Cl, Annotation [C12H17Cl-7H]+, Rule of HR True" -191.06212 258081 "Theoretical m/z 191.062209, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCCCC)Cl, Annotation [C12H17Cl-5H]+, Rule of HR True" -192.03217 718874 -193.04144 1062642 "Theoretical m/z 193.041472, Mass diff 0 (0.17 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" -194.04922 1291665 "Theoretical m/z 194.049298, Mass diff 0 (0.4 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-4H]+, Rule of HR False" -195.03851 686692 -196.04628 366825 -197.13238 859350 "Theoretical m/z 197.132476, Mass diff 0 (0.49 ppm), SMILES C1=CC=C(C=C1)CC2CCC(C)(C)C2(C), Annotation [C15H22-5H]+, Rule of HR True" -207.05705 720667 "Theoretical m/z 207.057113, Mass diff 0 (0.3 ppm), SMILES OC(C)C(CC1=CC=C(C=C1)Cl)CC, Annotation [C12H17ClO-5H]+, Rule of HR True" -209.10902 235960 "Theoretical m/z 209.10915, Mass diff 0 (0.62 ppm), SMILES C=1C=C(C=CC=1CCCCC(C)C)Cl, Annotation [C13H19Cl-H]+, Rule of HR True" -215.14308 956620 "Theoretical m/z 215.143045, Mass diff 0 (0.16 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C)(C)), Annotation [C15H22O-3H]+, Rule of HR True" -217.07785 1450905 "Theoretical m/z 217.077849, Mass diff 0 (0 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)C2(C))Cl, Annotation [C14H19Cl-5H]+, Rule of HR True" -219.09341 1197994 "Theoretical m/z 219.0935, Mass diff 0 (0.41 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C)(C)C2)Cl, Annotation [C14H19Cl-3H]+, Rule of HR True" -221.07265 521367 "Theoretical m/z 221.072763, Mass diff 0 (0.51 ppm), SMILES OC2C(C)CCC2(CC1=CC=C(C=C1)Cl), Annotation [C13H17ClO-3H]+, Rule of HR True" -232.10127 1670206 -233.10442 257786 -234.09828 553362 -235.08832 1468234 "Theoretical m/z 235.088418, Mass diff 0 (0.42 ppm), SMILES OC2(C)(C(C)CCC2(CC1=CC=C(C=C1)Cl)), Annotation [C14H19ClO-3H]+, Rule of HR True" -237.08537 698565 -239.004 229278 "Theoretical m/z 239.001215, Mass diff -0.003 (0 ppm), Formula C13H4ClN2O" -248.0584 1270709 "Theoretical m/z 248.058511, Mass diff 0 (0.45 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" -250.05547 408103 -250.11176 2773806 "Theoretical m/z 250.111899, Mass diff 0 (0.56 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(C)(C)), Annotation [C15H21ClO-2H]+, Rule of HR False" -251.11507 310111 -252.10869 876147 "Theoretical m/z 252.113687, Mass diff 0.004 (0 ppm), Formula C15H14N3O" -262.074 885440 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(CN1N=CN=C1)C(C)CC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" -264.07098 276198 -301.13397 791926 -303.13095 235751 -319.14459 529161 "Theoretical m/z 319.144593, Mass diff 0 (0.01 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C)(C)), Annotation [C17H22ClN3O]+, Rule of HR False" - -NAME: Triflumizole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2061.5 -PRECURSORMZ: 345.08514 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H15ClF3N3O -INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N -INCHI: -SMILES: CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 128 -68.03688 2151173 -69.03346 156091 -69.06984 338400 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" -71.08549 197308 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" -73.06475 843795 "Theoretical m/z 73.064792, Mass diff 0 (0.58 ppm), SMILES O(C)CCC, Annotation [C4H10O-H]+, Rule of HR True" -74.01502 122948 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" -75.02293 135209 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" -81.04472 473101 "Theoretical m/z 81.044727, Mass diff 0 (0.09 ppm), SMILES N=1C=CN(C=1)C, Annotation [C4H6N2-H]+, Rule of HR True" -81.06988 397246 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 329178 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" -88.05185 93187 "Theoretical m/z 88.051087, Mass diff -0.001 (0 ppm), Formula C2H6N3O" -91.05422 124680 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -93.01354 116713 "Theoretical m/z 93.014053, Mass diff 0 (0 ppm), Formula C6H2F" -93.06988 93003 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" -94.04134 112167 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" -99.04401 124738 "Theoretical m/z 99.04216, Mass diff -0.002 (0 ppm), Formula C3H6F3" -108.98399 194844 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" -114.06752 89051 "Theoretical m/z 114.066737, Mass diff -0.001 (0 ppm), Formula C4H8N3O" -119.01023 93398 "Theoretical m/z 119.01086, Mass diff 0 (0 ppm), Formula C5H2F3" -119.0491 95727 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" -119.0855 88159 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" -123.04399 126512 -124.01815 100989 "Theoretical m/z 124.018724, Mass diff 0 (0 ppm), Formula C9H2N" -125.01969 856111 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" -126.06743 88613 -132.01807 333423 "Theoretical m/z 132.019787, Mass diff 0.001 (0 ppm), Formula C6H2N3O" -134.03996 109009 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" -138.02751 92903 "Theoretical m/z 138.027907, Mass diff 0 (0 ppm), Formula C3H3F3N3" -141.06975 87000 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -143.01028 956554 "Theoretical m/z 143.010309, Mass diff 0 (0.2 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-3H]+, Rule of HR True" -144.01808 1901401 "Theoretical m/z 144.018134, Mass diff 0 (0.37 ppm), SMILES FC(F)(F)C=1C=CC=CC=1, Annotation [C7H5F3-2H]+, Rule of HR False" -145.03218 451039 "Theoretical m/z 145.034407, Mass diff 0.002 (0 ppm), Formula C3H8ClF2N2" -148.0304 147924 "Theoretical m/z 148.0311, Mass diff 0 (0 ppm), Formula C7H3FN3" -150.01053 305728 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" -151.02313 100416 -152.02628 188154 "Theoretical m/z 152.026702, Mass diff 0 (0 ppm), Formula C8H7ClN" -152.06203 166826 "Theoretical m/z 152.0624, Mass diff 0 (0 ppm), Formula C7H7FN3" -154.99319 413995 "Theoretical m/z 154.993318, Mass diff 0 (0 ppm), Formula C10FO" -155.06024 220787 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.01802 99217 "Theoretical m/z 156.019787, Mass diff 0.001 (0 ppm), Formula C8H2N3O" -156.09335 88642 "Theoretical m/z 156.093701, Mass diff 0 (0 ppm), Formula C7H11FN3" -156.99623 510231 "Theoretical m/z 156.996879, Mass diff 0 (0 ppm), Formula C6H3ClFN2" -158.98073 374419 "Theoretical m/z 158.980768, Mass diff 0 (0.24 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-3H]+, Rule of HR True" -159.98846 208195 "Theoretical m/z 159.988593, Mass diff 0 (0.83 ppm), SMILES FC(F)C1=CC=CC(=C1)Cl, Annotation [C7H5ClF2-2H]+, Rule of HR False" -160.97777 139021 "Theoretical m/z 160.979417, Mass diff 0.001 (0 ppm), Formula C9H2ClO" -163.01825 110984 "Theoretical m/z 163.01839, Mass diff 0 (0 ppm), Formula C12H3O" -163.02266 321139 "Theoretical m/z 163.024986, Mass diff 0.002 (0 ppm), Formula C3H7ClF3N2" -164.0305 724143 "Theoretical m/z 164.031181, Mass diff 0 (0 ppm), Formula C9H4F2N" -165.03845 239687 -165.06984 233984 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -168.00104 386587 "Theoretical m/z 168.00163, Mass diff 0 (0 ppm), Formula C8H4ClFN" -169.00896 113606 "Theoretical m/z 169.008968, Mass diff -0.001 (0 ppm), Formula C11H2FO" -170.02115 1478655 "Theoretical m/z 170.021759, Mass diff 0 (0 ppm), Formula C8H3F3N" -171.02901 309026 -174.0042 92792 "Theoretical m/z 174.004584, Mass diff 0 (0 ppm), Formula C3H4ClF3N3" -176.01329 143407 "Theoretical m/z 176.013639, Mass diff 0 (0 ppm), Formula C12H2NO" -178.98692 4811641 "Theoretical m/z 178.986988, Mass diff 0 (0.38 ppm), SMILES FC(F)(F)C1=CC=CC(=C1)Cl, Annotation [C7H4ClF3-H]+, Rule of HR True" -179.99028 572582 -180.98395 1511588 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" -181.98743 257386 -182.0713 186634 "Theoretical m/z 182.073165, Mass diff 0.001 (0 ppm), Formula C13H10O" -183.07979 127636 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" -184.03685 1314494 "Theoretical m/z 184.037409, Mass diff 0 (0 ppm), Formula C9H5F3N" -185.04005 178296 -185.09601 137566 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -185.99164 2630093 "Theoretical m/z 185.992208, Mass diff 0 (0 ppm), Formula C8H3ClF2N" -186.995 236738 -187.98865 955849 "Theoretical m/z 187.990316, Mass diff 0.001 (0 ppm), Formula C10H3ClNO" -189.02583 168051 "Theoretical m/z 189.02643, Mass diff 0 (0 ppm), Formula C10H3F2N2" -189.07001 160727 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" -190.02905 266229 "Theoretical m/z 190.029289, Mass diff 0 (0 ppm), Formula C13H4NO" -191.00092 171767 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.10658 133321 "Theoretical m/z 191.10476, Mass diff -0.002 (0 ppm), Formula C10H14F3" -192.03653 155572 "Theoretical m/z 192.037329, Mass diff 0 (0 ppm), Formula C9H4F2N3" -196.0134 192366 "Theoretical m/z 196.013533, Mass diff 0 (0.68 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N))Cl, Annotation [C7H5ClF3N+H]+, Rule of HR True" -197.04469 130030 "Theoretical m/z 197.048166, Mass diff 0.003 (0 ppm), Formula C9H10ClN2O" -197.99173 409877 "Theoretical m/z 197.992208, Mass diff 0 (0 ppm), Formula C9H3ClF2N" -198.01126 173190 "Theoretical m/z 198.012195, Mass diff 0 (0 ppm), Formula C9H6ClFNO" -198.99942 1948872 "Theoretical m/z 198.999546, Mass diff 0 (0 ppm), Formula C12HF2O" -200.00725 1180537 "Theoretical m/z 200.007858, Mass diff 0 (0 ppm), Formula C9H5ClF2N" -200.99646 764315 "Theoretical m/z 200.99521, Mass diff -0.002 (0 ppm), Formula C12F3" -201.01062 98184 -202.0043 350911 -203.02434 247216 "Theoretical m/z 203.024481, Mass diff 0 (0.7 ppm), SMILES N=1C=CN(C=1)C=NC2=CC=C(C=C2)Cl, Annotation [C10H8ClN3-2H]+, Rule of HR False" -204.04921 95950 "Theoretical m/z 204.051535, Mass diff 0.002 (0 ppm), Formula C5H10ClF3N3" -204.99011 596954 "Theoretical m/z 204.990057, Mass diff 0 (0.26 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-2H]+, Rule of HR False" -205.99789 8651088 "Theoretical m/z 205.997882, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=C))Cl, Annotation [C8H5ClF3N-H]+, Rule of HR True" -207.00114 926178 -207.99492 3009454 "Theoretical m/z 207.995402, Mass diff 0 (0 ppm), Formula C13H3ClN" -208.07294 148460 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" -208.99817 446446 -216.00232 240666 "Theoretical m/z 216.002773, Mass diff 0 (0 ppm), Formula C9H5ClF2NO" -217.03963 228926 "Theoretical m/z 217.040122, Mass diff 0 (2.26 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" -218.04794 5145313 "Theoretical m/z 218.047947, Mass diff 0 (0.03 ppm), SMILES N=1C=CN(C=1)C(=NC2=CC=C(C=C2)Cl)C, Annotation [C11H10ClN3-H]+, Rule of HR True" -219.00574 2043698 "Theoretical m/z 219.005713, Mass diff 0 (0.12 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CC))Cl, Annotation [C9H7ClF3N-2H]+, Rule of HR False" -220.04492 2221995 "Theoretical m/z 220.045306, Mass diff 0 (0 ppm), Formula C8H9ClF2N3" -221.00269 831192 -221.08437 829331 "Theoretical m/z 221.084551, Mass diff 0 (0 ppm), Formula C12H14ClN2" -222.01096 228639 "Theoretical m/z 222.011052, Mass diff 0 (0 ppm), Formula C14H5ClN" -223.04759 137097 "Theoretical m/z 223.048308, Mass diff 0 (0 ppm), Formula C11H6F3N2" -224.0555 530126 "Theoretical m/z 224.059065, Mass diff 0.003 (0 ppm), Formula C10H11ClN3O" -225.00249 381968 "Theoretical m/z 225.003107, Mass diff 0 (0 ppm), Formula C10H4ClF2N2" -231.06036 134252 "Theoretical m/z 231.062146, Mass diff 0.001 (0 ppm), Formula C14H9F2O" -232.00717 446568 "Theoretical m/z 232.007778, Mass diff 0 (0 ppm), Formula C11H4ClFN3" -234.0041 242479 "Theoretical m/z 234.004584, Mass diff 0 (0 ppm), Formula C8H4ClF3N3" -237.05074 136088 "Theoretical m/z 237.050833, Mass diff 0 (0.39 ppm), SMILES FC(F)(F)C=2C=CC=CC=2(N=CN1C=NC=C1), Annotation [C11H8F3N3-2H]+, Rule of HR False" -240.0385 151488 "Theoretical m/z 240.039158, Mass diff 0 (0 ppm), Formula C12H9ClF2N" -246.02292 101392 "Theoretical m/z 246.023428, Mass diff 0 (0 ppm), Formula C12H6ClFN3" -248.04474 760931 "Theoretical m/z 248.045387, Mass diff 0 (0 ppm), Formula C11H10ClF3N" -250.06033 695362 -251.06606 180296 -252.01331 736888 "Theoretical m/z 252.013452, Mass diff 0 (0.56 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H8ClF2N3-3H]+, Rule of HR True" -252.05743 150569 -254.01024 176969 -260.04486 140330 "Theoretical m/z 260.045387, Mass diff 0 (0 ppm), Formula C12H10ClF3N" -266.02899 286687 "Theoretical m/z 266.029107, Mass diff 0 (0.44 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H10ClF2N3-3H]+, Rule of HR True" -272.01953 522439 "Theoretical m/z 272.019672, Mass diff 0 (0.52 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=CN1C=NC=C1))Cl, Annotation [C11H7ClF3N3-H]+, Rule of HR True" -274.01654 167613 -278.05539 6647038 "Theoretical m/z 278.055408, Mass diff 0 (0.07 ppm), SMILES FC(F)(F)C=1C=C(C=CC=1(N=CCOCCC))Cl, Annotation [C12H13ClF3NO-H]+, Rule of HR True" -279.05866 826844 -280.0524 2102942 -284.03946 254906 "Theoretical m/z 284.039661, Mass diff 0 (0.71 ppm), SMILES FC(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H10ClF2N3O-H]+, Rule of HR True" -286.0354 775600 "Theoretical m/z 286.035328, Mass diff 0 (0.25 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3-H]+, Rule of HR True" -287.04315 2451502 "Theoretical m/z 287.043153, Mass diff 0 (0.01 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)C))Cl, Annotation [C12H9ClF3N3]+, Rule of HR False" -288.04639 535239 -289.04013 763960 -290.0434 104138 -302.03033 89311 "Theoretical m/z 302.030262, Mass diff 0 (0.23 ppm), SMILES FC(F)(F)C=2C=C(C=CC=2(N=C(N1C=NC=C1)CO))Cl, Annotation [C12H9ClF3N3O-H]+, Rule of HR True" - -NAME: Triticonazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2553 -PRECURSORMZ: 309.25729 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C17H20ClN3O -INCHIKEY: PPDBOQMNKNNODG-NTEUORMPSA-N -INCHI: -SMILES: CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 124 -67.05417 236158 "Theoretical m/z 67.054229, Mass diff 0 (0.88 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" -69.0698 126036 "Theoretical m/z 69.069879, Mass diff 0 (1.14 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.07765 338013 "Theoretical m/z 70.077704, Mass diff 0 (0.77 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" -77.0385 309219 "Theoretical m/z 77.038578, Mass diff 0 (1.01 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05416 248855 "Theoretical m/z 79.054227, Mass diff 0 (0.84 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-7H]+, Rule of HR True" -81.06982 453375 "Theoretical m/z 81.069878, Mass diff 0 (-0.71 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03992 1740565 "Theoretical m/z 82.039974, Mass diff 0 (0.66 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.08543 2980655 "Theoretical m/z 83.085527, Mass diff 0 (1.16 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-3H]+, Rule of HR True" -84.09328 142023 "Theoretical m/z 84.093352, Mass diff 0 (0.85 ppm), SMILES CCC(C)(C)C, Annotation [C6H14-2H]+, Rule of HR False" -89.03849 679677 "Theoretical m/z 89.038575, Mass diff 0 (0.96 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05416 432758 "Theoretical m/z 91.054226, Mass diff 0 (0.72 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06983 123483 "Theoretical m/z 93.069875, Mass diff 0 (0.48 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-7H]+, Rule of HR True" -95.04906 113252 "Theoretical m/z 95.049141, Mass diff 0 (-0.85 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -95.08544 452461 "Theoretical m/z 95.085525, Mass diff 0 (0.89 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -97.1011 137066 "Theoretical m/z 97.101175, Mass diff 0 (0.77 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-3H]+, Rule of HR True" -99.04395 115126 -102.04629 224259 "Theoretical m/z 102.046401, Mass diff 0 (1.08 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-2H]+, Rule of HR False" -103.05412 219676 "Theoretical m/z 103.054226, Mass diff 0 (1.02 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8-H]+, Rule of HR True" -105.06979 113809 "Theoretical m/z 105.069876, Mass diff 0 (0.82 ppm), SMILES C=CC1=CC=CC=C1, Annotation [C8H8+H]+, Rule of HR True" -107.0854 110550 "Theoretical m/z 107.085525, Mass diff 0 (1.16 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-5H]+, Rule of HR True" -109.1011 145530 "Theoretical m/z 109.101175, Mass diff 0 (0.68 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-3H]+, Rule of HR True" -111.11671 164443 "Theoretical m/z 111.116825, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1(C)(C), Annotation [C8H16-H]+, Rule of HR True" -113.03838 134653 "Theoretical m/z 113.038573, Mass diff 0 (1.71 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-5H]+, Rule of HR True" -114.04633 366684 -115.0541 4502036 "Theoretical m/z 115.054223, Mass diff 0 (1.07 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" -116.06191 1616278 "Theoretical m/z 116.062048, Mass diff 0 (1.19 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-2H]+, Rule of HR False" -117.06972 221917 "Theoretical m/z 117.069873, Mass diff 0 (1.31 ppm), SMILES C1=CC=C(C=C1)C=CC, Annotation [C9H10-H]+, Rule of HR True" -123.08022 121929 "Theoretical m/z 123.080438, Mass diff 0 (1.77 ppm), SMILES OC1C(=C)CCC1(C)(C), Annotation [C8H14O-3H]+, Rule of HR True" -123.11663 180171 "Theoretical m/z 123.116825, Mass diff 0 (1.58 ppm), SMILES C=C1CCC(C)(C)C1C, Annotation [C9H16-H]+, Rule of HR True" -125.01512 1874840 "Theoretical m/z 125.015255, Mass diff 0 (1.08 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -126.06734 370137 -127.01214 994760 -127.05406 310887 "Theoretical m/z 127.054229, Mass diff 0 (1.33 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-5H]+, Rule of HR True" -128.06187 1560234 "Theoretical m/z 128.062054, Mass diff 0 (1.44 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" -129.06969 1406486 "Theoretical m/z 129.069879, Mass diff 0 (1.46 ppm), SMILES C1=CC=C(C=C1)C=CCC, Annotation [C10H12-3H]+, Rule of HR True" -130.07756 235666 -136.00728 119512 -138.99432 301481 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" -139.054 587656 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -140.06183 123905 "Theoretical m/z 140.059065, Mass diff -0.003 (0 ppm), Formula C3H11ClN3O" -141.06967 1179629 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07759 757457 -143.0854 360927 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.05678 110629 -149.01515 784498 "Theoretical m/z 149.015252, Mass diff 0 (0.69 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-3H]+, Rule of HR True" -150.02293 409918 -151.03078 1612699 "Theoretical m/z 151.030903, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1C=CC)Cl, Annotation [C9H9Cl-H]+, Rule of HR True" -152.02014 229441 -152.0619 807988 "Theoretical m/z 152.059065, Mass diff -0.003 (0 ppm), Formula C4H11ClN3O" -153.06967 1144466 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07732 292219 "Theoretical m/z 154.074715, Mass diff -0.003 (0 ppm), Formula C4H13ClN3O" -155.06018 571027 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" -156.09328 110377 -157.06465 1537214 -158.06804 236949 -162.02295 126573 -163.03075 503560 "Theoretical m/z 163.030908, Mass diff 0 (0.97 ppm), SMILES C=1C=C(C=CC=1C=CCC)Cl, Annotation [C10H11Cl-3H]+, Rule of HR True" -164.03854 194912 -165.02783 272602 -165.06975 1503287 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07758 937081 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08099 131651 -167.08536 2250558 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.08876 352672 -169.06453 265461 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07237 347761 "Theoretical m/z 170.073652, Mass diff 0.001 (0 ppm), Formula C9H13ClN" -175.03078 803015 "Theoretical m/z 175.030898, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-5H]+, Rule of HR True" -176.03859 184821 -177.02777 261483 -177.0464 1367494 "Theoretical m/z 177.046548, Mass diff 0 (0.84 ppm), SMILES C=1C=C(C=CC=1C=C(C)CC)Cl, Annotation [C11H13Cl-3H]+, Rule of HR True" -178.04974 229000 -178.0775 440742 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.02566 1988403 "Theoretical m/z 179.025827, Mass diff 0 (0.93 ppm), SMILES OC(C=CC1=CC=C(C=C1)Cl)C, Annotation [C10H11ClO-3H]+, Rule of HR True" -179.08528 937103 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.02881 118476 -180.08874 216504 -180.09308 911822 "Theoretical m/z 180.093355, Mass diff 0 (1.53 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-6H]+, Rule of HR False" -181.02268 459606 -181.10097 2302111 "Theoretical m/z 181.10118, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" -182.10887 7336740 "Theoretical m/z 182.109005, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2, Annotation [C14H18-4H]+, Rule of HR False" -183.11223 1169311 -184.08804 192261 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" -185.0959 249081 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -187.03075 112496 "Theoretical m/z 187.030904, Mass diff 0 (0.82 ppm), SMILES C=1C=C(C=CC=1C=C(CC)CC)Cl, Annotation [C12H15Cl-7H]+, Rule of HR True" -189.04636 338863 "Theoretical m/z 189.046554, Mass diff 0 (1.02 ppm), SMILES C=1C=C(C=CC=1C=CCCCC)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" -191.00084 495535 "Theoretical m/z 191.001215, Mass diff 0 (0 ppm), Formula C9H4ClN2O" -191.02553 420605 "Theoretical m/z 191.025817, Mass diff 0 (1.5 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-5H]+, Rule of HR True" -191.10631 226863 -192.03339 205470 "Theoretical m/z 192.033642, Mass diff 0 (1.31 ppm), SMILES OCC(=CC1=CC=C(C=C1)Cl)CC, Annotation [C11H13ClO-4H]+, Rule of HR False" -192.98035 119135 -193.04973 140443 -195.1167 3059716 "Theoretical m/z 195.11682, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C=C2CCC(C)(C)C2C, Annotation [C15H20-5H]+, Rule of HR True" -196.11993 482277 -202.05418 589110 -203.05753 127307 -204.05127 239095 -205.04138 895087 "Theoretical m/z 205.041472, Mass diff 0 (0.45 ppm), SMILES OC(C(=CC1=CC=C(C=C1)Cl)CC)C, Annotation [C12H15ClO-5H]+, Rule of HR True" -205.12234 110788 -207.03825 164475 -213.12715 641266 "Theoretical m/z 213.127389, Mass diff 0 (1.12 ppm), SMILES OC2(C(=CC1=CC=CC=C1)CCC2(C)(C))(C), Annotation [C15H20O-3H]+, Rule of HR True" -215.06197 1469584 "Theoretical m/z 215.062209, Mass diff 0 (1.11 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)C2C)Cl, Annotation [C14H17Cl-5H]+, Rule of HR True" -216.06534 181036 -217.07773 8689338 "Theoretical m/z 217.077859, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1C=C2CCC(C)(C)C2)Cl, Annotation [C14H17Cl-3H]+, Rule of HR True" -218.08102 1278002 -219.07472 3153675 -220.06484 1628396 "Theoretical m/z 220.064948, Mass diff 0 (0.49 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C), Annotation [C13H15ClO-2H]+, Rule of HR False" -220.07791 359166 -221.08426 524382 "Theoretical m/z 221.084003, Mass diff 0 (1.16 ppm), SMILES N=CNCCC(=CC1=CC=C(C=C1)Cl)C, Annotation [C12H15ClN2-H]+, Rule of HR True" -222.06189 426198 -230.08559 498004 -232.08276 151124 -233.0725 399473 "Theoretical m/z 233.072763, Mass diff 0 (1.13 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C))(C), Annotation [C14H17ClO-3H]+, Rule of HR True" -235.0882 10954529 "Theoretical m/z 235.088413, Mass diff 0 (0.91 ppm), SMILES OC2C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C), Annotation [C14H17ClO-H]+, Rule of HR True" -236.09151 1553952 -237.08518 3468018 -238.08853 484982 -247.08818 115346 "Theoretical m/z 247.087083, Mass diff 0.001 (4.44 ppm), SMILES N=1C=NN(C=1)CCC(=CC2=CC=C(C=C2)Cl)C, Annotation [C13H14ClN3]+, Rule of HR False" -248.09615 261124 "Theoretical m/z 248.096243, Mass diff 0 (0.38 ppm), SMILES OC2(C(=CC1=CC=C(C=C1)Cl)CCC2(C)(C))(C), Annotation [C15H19ClO-2H]+, Rule of HR False" -282.05023 139475 -284.09445 319407 "Theoretical m/z 284.094903, Mass diff 0 (1.6 ppm), SMILES N=1C=NN(C=1)CC3C(=CC2=CC=C(C=C2)Cl)CCC3(C), Annotation [C16H18ClN3-3H]+, Rule of HR True" -299.1182 2477713 -300.1214 443311 -301.11523 817755 "Theoretical m/z 301.110766, Mass diff -0.005 (0 ppm), Formula C17H18ClN2O" -302.11835 110075 - -NAME: Ipconazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2595 -PRECURSORMZ: 333.15979 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24ClN3O -INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 138 -67.05418 586560 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCC(C)C, Annotation [C5H12-5H]+, Rule of HR True" -69.06982 634401 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCC(C)C, Annotation [C5H12-3H]+, Rule of HR True" -70.03994 3400668 "Theoretical m/z 70.039976, Mass diff 0 (0.51 ppm), SMILES N=1C=NNC=1, Annotation [C2H3N3+H]+, Rule of HR True" -71.08547 326996 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03851 661226 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05418 929381 "Theoretical m/z 79.054227, Mass diff 0 (0.59 ppm), SMILES CCCC(C)C, Annotation [C6H14-7H]+, Rule of HR True" -81.06985 722679 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.03994 4977468 "Theoretical m/z 82.039974, Mass diff 0 (0.41 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" -83.04774 6095776 -84.09331 451709 "Theoretical m/z 84.093352, Mass diff 0 (0.5 ppm), SMILES CCCC(C)C, Annotation [C6H14-2H]+, Rule of HR False" -85.06471 779045 "Theoretical m/z 85.06479, Mass diff 0 (0.94 ppm), SMILES OCCC(C)C, Annotation [C5H12O-3H]+, Rule of HR True" -85.10113 1047610 "Theoretical m/z 85.101177, Mass diff 0 (0.55 ppm), SMILES CCCC(C)C, Annotation [C6H14-H]+, Rule of HR True" -89.03852 2506335 "Theoretical m/z 89.038575, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -90.04637 517892 "Theoretical m/z 90.046401, Mass diff 0 (0.34 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" -91.05419 1267572 "Theoretical m/z 91.054226, Mass diff 0 (0.39 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -93.06986 1467767 "Theoretical m/z 93.069875, Mass diff 0 (0.16 ppm), SMILES CCC(C)C(C)C, Annotation [C7H16-7H]+, Rule of HR True" -95.08546 1628373 "Theoretical m/z 95.085525, Mass diff 0 (0.68 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" -96.09327 279496 "Theoretical m/z 96.09335, Mass diff 0 (0.83 ppm), SMILES CCCCC(C)C, Annotation [C7H16-4H]+, Rule of HR False" -97.06477 504945 "Theoretical m/z 97.064789, Mass diff 0 (-0.19 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -97.10115 882880 "Theoretical m/z 97.101175, Mass diff 0 (0.25 ppm), SMILES CCCCC(C)C, Annotation [C7H16-3H]+, Rule of HR True" -98.03618 440691 -98.07253 404021 "Theoretical m/z 98.072617, Mass diff 0 (-0.88 ppm), SMILES C[O+]\C=C(/C)C=C, Annotation [C6H10O-H]+, Rule of HR True" -98.99951 542819 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" -100.99662 280314 -102.04636 259443 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05415 653577 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.06985 328234 "Theoretical m/z 105.069873, Mass diff 0 (0.22 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.08548 309623 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-5H]+, Rule of HR True" -110.07107 251299 "Theoretical m/z 110.07127, Mass diff 0 (1.81 ppm), SMILES N=1C=NN(C=1)CCC, Annotation [C5H9N3-H]+, Rule of HR True" -110.10894 266568 -111.08038 570607 "Theoretical m/z 111.080443, Mass diff 0 (0.57 ppm), SMILES OCC(CC)C(C)C, Annotation [C7H16O-5H]+, Rule of HR True" -111.11677 715505 "Theoretical m/z 111.116825, Mass diff 0 (0.49 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-H]+, Rule of HR True" -112.00737 207590 -113.13235 210904 "Theoretical m/z 113.132475, Mass diff 0 (1.1 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16+H]+, Rule of HR True" -115.05416 2786656 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-5H]+, Rule of HR True" -116.06196 1154411 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-4H]+, Rule of HR False" -117.06978 1400644 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -121.1011 1930825 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" -123.11671 253976 "Theoretical m/z 123.11683, Mass diff 0 (0.98 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-3H]+, Rule of HR True" -125.01517 18560266 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" -125.13239 999734 "Theoretical m/z 125.13248, Mass diff 0 (0.72 ppm), SMILES CC(C)C1CCCC1(C), Annotation [C9H18-H]+, Rule of HR True" -126.01849 1498743 -127.01219 5888634 -127.05396 229670 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.01556 427626 -128.0619 1479746 "Theoretical m/z 128.062044, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" -129.06972 7682746 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-5H]+, Rule of HR True" -130.07318 1112289 -131.08542 355540 "Theoretical m/z 131.085519, Mass diff 0 (0.76 ppm), SMILES C1=CC=C(C=C1)CCCC, Annotation [C10H14-3H]+, Rule of HR True" -138.02298 569649 -138.06609 2452478 "Theoretical m/z 138.066186, Mass diff 0 (0.7 ppm), SMILES OC(CN1N=CN=C1)CC, Annotation [C6H11N3O-3H]+, Rule of HR True" -139.03081 2927696 "Theoretical m/z 139.030903, Mass diff 0 (0.67 ppm), SMILES C=1C=C(C=CC=1CC)Cl, Annotation [C8H9Cl-H]+, Rule of HR True" -139.11159 1130454 "Theoretical m/z 139.111749, Mass diff 0 (1.14 ppm), SMILES OC1(C)(CCCC1(C(C)C)), Annotation [C9H18O-3H]+, Rule of HR True" -140.01984 339089 -141.02779 636179 -141.06972 1969590 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07767 463761 -143.08543 214696 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.0569 264527 "Theoretical m/z 144.058002, Mass diff 0.001 (0 ppm), Formula C7H11ClN" -145.06468 2574126 -146.07243 294322 -147.08031 436884 -149.01517 243376 "Theoretical m/z 149.015258, Mass diff 0 (0.59 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-5H]+, Rule of HR True" -149.09598 254526 -151.03082 1185411 "Theoretical m/z 151.030908, Mass diff 0 (0.58 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-3H]+, Rule of HR True" -152.03864 380711 -152.08171 2056397 "Theoretical m/z 152.081842, Mass diff 0 (0.87 ppm), SMILES OC(CN1N=CN=C1)CCC, Annotation [C7H13N3O-3H]+, Rule of HR True" -153.0464 1687281 "Theoretical m/z 153.046558, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC=1CCC)Cl, Annotation [C9H11Cl-H]+, Rule of HR True" -154.0775 342372 -155.08537 713588 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -159.0804 384984 -163.03076 1023709 "Theoretical m/z 163.030898, Mass diff 0 (0.85 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-5H]+, Rule of HR True" -164.03857 1736510 -165.04654 1168167 "Theoretical m/z 165.046548, Mass diff 0 (0.05 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-3H]+, Rule of HR True" -165.06982 1429658 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.03569 940576 -166.09738 432258 "Theoretical m/z 166.097482, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CC(C)C, Annotation [C8H15N3O-3H]+, Rule of HR True" -167.04341 313607 -167.06212 806068 "Theoretical m/z 167.062198, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1CCCC)Cl, Annotation [C10H13Cl-H]+, Rule of HR True" -167.08543 2096462 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09318 863032 "Theoretical m/z 168.090365, Mass diff -0.003 (0 ppm), Formula C5H15ClN3O" -169.10109 645634 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -175.03082 701913 "Theoretical m/z 175.030904, Mass diff 0 (0.48 ppm), SMILES C=1C=C(C=CC=1CC(C)CC)Cl, Annotation [C11H15Cl-7H]+, Rule of HR True" -176.03854 291916 -177.02783 213841 -177.04648 2086446 "Theoretical m/z 177.046554, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-5H]+, Rule of HR True" -178.04973 441307 -179.02571 2010972 "Theoretical m/z 179.025817, Mass diff 0 (0.6 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-5H]+, Rule of HR True" -179.04346 754427 -180.03343 768767 "Theoretical m/z 180.033642, Mass diff 0 (1.18 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-4H]+, Rule of HR False" -180.11305 1433866 "Theoretical m/z 180.113138, Mass diff 0 (0.49 ppm), SMILES OC(C)(CN1N=CN=C1)CC(C)C, Annotation [C9H17N3O-3H]+, Rule of HR True" -181.02275 748239 -181.10089 418932 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.04927 446289 "Theoretical m/z 182.049292, Mass diff 0 (0.12 ppm), SMILES OC(C)CCC1=CC=C(C=C1)Cl, Annotation [C10H13ClO-2H]+, Rule of HR False" -189.0464 438982 "Theoretical m/z 189.046554, Mass diff 0 (0.81 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-5H]+, Rule of HR True" -190.13371 1020129 "Theoretical m/z 190.133874, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC2CCCC2(C(C)C), Annotation [C11H19N3-3H]+, Rule of HR True" -191.06201 492762 "Theoretical m/z 191.062204, Mass diff 0 (1.01 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2)Cl, Annotation [C12H15Cl-3H]+, Rule of HR True" -192.03201 235351 -193.04082 447275 "Theoretical m/z 193.041472, Mass diff 0.001 (3.38 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-5H]+, Rule of HR True" -195.05707 857606 "Theoretical m/z 195.057123, Mass diff 0 (0.27 ppm), SMILES OCC(CC1=CC=C(C=C1)Cl)CC, Annotation [C11H15ClO-3H]+, Rule of HR True" -197.05414 187827 -203.06204 1567899 "Theoretical m/z 203.062209, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CC2CCCC2(C))Cl, Annotation [C13H17Cl-5H]+, Rule of HR True" -204.07002 615694 -205.05917 694595 -206.06726 264417 -207.05704 453614 "Theoretical m/z 207.057123, Mass diff 0 (0.4 ppm), SMILES OC2CCCC2(CC1=CC=C(C=C1)Cl), Annotation [C12H15ClO-3H]+, Rule of HR True" -208.07283 241663 -208.14427 296716 "Theoretical m/z 208.144443, Mass diff 0 (0.83 ppm), SMILES OC2(CN1N=CN=C1)(CCCC2(C(C)C)), Annotation [C11H19N3O-H]+, Rule of HR True" -211.14803 699157 "Theoretical m/z 211.148132, Mass diff 0 (-0.48 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -221.07266 1024262 "Theoretical m/z 221.072763, Mass diff 0 (0.47 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-3H]+, Rule of HR True" -222.08084 302324 "Theoretical m/z 222.080588, Mass diff 0 (1.14 ppm), SMILES OC2(C)(CCCC2(CC1=CC=C(C=C1)Cl)), Annotation [C13H17ClO-2H]+, Rule of HR False" -223.06973 476220 -223.12462 240324 "Theoretical m/z 223.124805, Mass diff 0 (0.83 ppm), SMILES C=1C=C(C=CC=1CCCCCC(C)C)Cl, Annotation [C14H21Cl-H]+, Rule of HR True" -229.15862 656532 "Theoretical m/z 229.158685, Mass diff 0 (0.28 ppm), SMILES OC2(C)(C(CC1=CC=CC=C1)CCC2(C(C)C)), Annotation [C16H24O-3H]+, Rule of HR True" -231.09344 683317 "Theoretical m/z 231.093505, Mass diff 0 (0.28 ppm), SMILES C=1C=C(C=CC=1CC2CCC(CC)C2(C))Cl, Annotation [C15H21Cl-5H]+, Rule of HR True" -233.10908 877548 "Theoretical m/z 233.109155, Mass diff 0 (0.32 ppm), SMILES C=1C=C(C=CC=1CC2CCC(C2)C(C)C)Cl, Annotation [C15H21Cl-3H]+, Rule of HR True" -235.10588 223880 -246.11681 737316 -248.05836 782792 "Theoretical m/z 248.058511, Mass diff 0 (0.61 ppm), SMILES OC(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C12H14ClN3O-3H]+, Rule of HR True" -248.11368 220005 -249.1039 3299884 "Theoretical m/z 249.104074, Mass diff 0 (0.7 ppm), SMILES OC2(C)(C(CC1=CC=C(C=C1)Cl)CCC2(CC)), Annotation [C15H21ClO-3H]+, Rule of HR True" -250.05548 259300 -250.10683 494138 -251.10088 1623564 -252.10431 199882 -253.11633 191677 -262.074 712107 "Theoretical m/z 262.074151, Mass diff 0 (0.58 ppm), SMILES OC(C)(CN1N=CN=C1)CCC2=CC=C(C=C2)Cl, Annotation [C13H16ClN3O-3H]+, Rule of HR True" -264.07089 229266 -264.12738 1390572 "Theoretical m/z 264.126203, Mass diff 0.001 (4.45 ppm), SMILES N=1C=NN(C=1)CCC(CC2=CC=C(C=C2)Cl)CC, Annotation [C14H18ClN3+H]+, Rule of HR True" -265.13052 243719 -266.12424 446048 "Theoretical m/z 266.129337, Mass diff 0.005 (0 ppm), Formula C16H16N3O" -272.09467 1342335 "Theoretical m/z 272.094903, Mass diff 0 (0.86 ppm), SMILES N=1C=NN(C=1)CC3CCCC3(CC2=CC=C(C=C2)Cl), Annotation [C15H18ClN3-3H]+, Rule of HR True" -273.09802 208088 -274.09177 398722 -315.14929 843286 -317.14648 279230 "Theoretical m/z 317.142066, Mass diff -0.005 (0 ppm), Formula C18H22ClN2O" -318.13675 472244 "Theoretical m/z 318.136768, Mass diff 0 (0.06 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(CC)), Annotation [C17H22ClN3O-H]+, Rule of HR True" -333.15979 441118 "Theoretical m/z 333.160249, Mass diff 0 (1.38 ppm), SMILES OC3(CN1N=CN=C1)(C(CC2=CC=C(C=C2)Cl)CCC3(C(C)C)), Annotation [C18H24ClN3O]+, Rule of HR False" - -NAME: Fuberidazole -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1921.2 -PRECURSORMZ: 184.0631 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C11H8N2O -INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 18 -75.02293 366866 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-3H]+, Rule of HR True" -77.03854 582142 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6-H]+, Rule of HR True" -78.0464 672001 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES C=1C=CC=CC=1, Annotation [C6H6]+, Rule of HR False" -90.03384 993572 "Theoretical m/z 90.033822, Mass diff 0 (0.2 ppm), SMILES NC=1C=CC=CC=1, Annotation [C6H7N-3H]+, Rule of HR True" -91.05421 401085 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -92.03124 877233 -102.04637 803146 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" -103.04161 1202454 "Theoretical m/z 103.041647, Mass diff 0 (0.36 ppm), SMILES N(=C)C1=CC=CC=C1, Annotation [C7H7N-2H]+, Rule of HR False" -104.06198 371228 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" -128.04941 1735678 "Theoretical m/z 128.049478, Mass diff 0 (0.53 ppm), SMILES N(=CC=C)C1=CC=CC=C1, Annotation [C9H9N-3H]+, Rule of HR True" -129.04462 4268916 "Theoretical m/z 129.044717, Mass diff 0 (0.75 ppm), SMILES N=1C2=CC=CC=C2(NC=1C), Annotation [C8H8N2-3H]+, Rule of HR True" -130.03987 1771538 "Theoretical m/z 130.041865, Mass diff 0.001 (0 ppm), Formula C9H6O" -155.06026 9084013 "Theoretical m/z 155.060373, Mass diff 0 (0.73 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-3H]+, Rule of HR True" -156.06798 8949166 "Theoretical m/z 156.068198, Mass diff 0 (1.4 ppm), SMILES N1=C(C=CC)NC2=CC=CC=C12, Annotation [C10H10N2-2H]+, Rule of HR False" -157.07146 861910 -183.05537 5751322 "Theoretical m/z 183.055838, Mass diff 0 (0 ppm), Formula C11H7N2O" -184.06306 33889968 "Theoretical m/z 184.063111, Mass diff 0 (0.28 ppm), SMILES N=1C3=CC=CC=C3(NC=1C=2OC=CC=2), Annotation [C11H8N2O]+, Rule of HR False" -185.0663 4265171 - - -NAME: Fenpropimorph_isomer1 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1911.8 -PRECURSORMZ: 303.25565 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H33NO -INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: -SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 10 -86.05997 179818 "Theoretical m/z 86.060037, Mass diff 0 (0.78 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" -91.05418 208328 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -110.09638 444312 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" -126.06744 159501 -126.09129 184545 "Theoretical m/z 126.091338, Mass diff 0 (0.38 ppm), SMILES OC(C)CN(C)CCC, Annotation [C7H17NO-5H]+, Rule of HR True" -128.10686 11155056 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" -129.06969 977330 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -131.0854 192796 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -147.08029 188461 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" -303.25565 138525 "Theoretical m/z 303.255677, Mass diff 0 (0.09 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" - -NAME: Fenpropimorph_isomer2 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1954.8 -PRECURSORMZ: 303.25555 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H33NO -INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N -INCHI: -SMILES: CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 14 -70.0651 20307440 "Theoretical m/z 70.065126, Mass diff 0 (0.37 ppm), SMILES N(C)CCC, Annotation [C4H11N-3H]+, Rule of HR True" -84.08075 9429270 "Theoretical m/z 84.080772, Mass diff 0 (-0.27 ppm), SMILES C[N+]1=CCCC1, Annotation [C5H10N]+, Rule of HR True" -86.05998 14735932 "Theoretical m/z 86.060037, Mass diff 0 (0.66 ppm), SMILES OC(C)CNC, Annotation [C4H11NO-3H]+, Rule of HR True" -91.05418 16775366 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -105.06986 5865755 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" -110.09638 68981208 "Theoretical m/z 110.096428, Mass diff 0 (-0.44 ppm), SMILES CCC1=[N+](C)CC=C1, Annotation [C7H12N]+, Rule of HR True" -115.05417 11662899 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -117.06978 26159858 "Theoretical m/z 117.069879, Mass diff 0 (0.84 ppm), SMILES C1=CC=C(C=C1)CCC, Annotation [C9H12-3H]+, Rule of HR True" -128.10686 552684096 "Theoretical m/z 128.106983, Mass diff 0 (0.96 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO-H]+, Rule of HR True" -129.11005 49092144 -131.08536 12380929 "Theoretical m/z 131.085519, Mass diff 0 (1.21 ppm), SMILES C=1C=C(C=CC=1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" -145.10107 15727732 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" -173.13243 14628819 "Theoretical m/z 173.13247, Mass diff 0 (0.23 ppm), SMILES C=1C=C(C=CC=1CCC)C(C)(C)C, Annotation [C13H20-3H]+, Rule of HR True" -303.25555 8990729 "Theoretical m/z 303.255677, Mass diff 0 (0.42 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO]+, Rule of HR False" - -NAME: Spirodiclofen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2708.9 -PRECURSORMZ: 355.0697 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H24Cl2O4 -INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N -INCHI: -SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 112 -67.05418 793767 "Theoretical m/z 67.054229, Mass diff 0 (0.73 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.06983 1078922 "Theoretical m/z 69.069879, Mass diff 0 (0.71 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -70.07768 577399 "Theoretical m/z 70.077704, Mass diff 0 (0.34 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" -71.08548 56536816 "Theoretical m/z 71.085529, Mass diff 0 (0.69 ppm), SMILES CCC(C)C, Annotation [C5H12-H]+, Rule of HR True" -72.08881 3225862 -72.98389 648038 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" -73.04674 722811 -77.03853 584677 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -79.05418 2076981 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" -81.06986 5217548 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -85.10114 623731 "Theoretical m/z 85.101179, Mass diff 0 (0.46 ppm), SMILES C1CCCCC1, Annotation [C6H12+H]+, Rule of HR True" -86.01503 894576 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" -87.0229 3033692 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" -96.98394 1989493 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" -98.98093 1039683 -99.08037 2470348 "Theoretical m/z 99.080444, Mass diff 0 (-0.75 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -106.94493 1625718 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" -108.94199 1335406 -109.06474 12611894 "Theoretical m/z 109.064788, Mass diff 0 (0.44 ppm), SMILES OCC1CCCCC1, Annotation [C7H14O-5H]+, Rule of HR True" -110.10894 821321 -115.05412 586960 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -120.9839 744950 "Theoretical m/z 120.983954, Mass diff 0 (0.45 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-5H]+, Rule of HR True" -121.99167 2286094 -122.99945 4078054 "Theoretical m/z 122.999605, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=C(C=1)C)Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" -123.98871 1046432 -124.99653 1479155 -139.05414 930959 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -149.01517 590093 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" -150.02309 618264 -151.01216 588830 -152.06189 1180781 -153.05449 1727292 "Theoretical m/z 153.054626, Mass diff 0 (0.89 ppm), SMILES O=COCC1(O)(CCCCC1), Annotation [C8H14O3-5H]+, Rule of HR True" -156.96056 38544056 "Theoretical m/z 156.960626, Mass diff 0 (0.42 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-3H]+, Rule of HR True" -157.96393 3953012 -158.95756 26516482 -159.96098 2873824 -160.95456 5088790 -162.02293 969978 -165.00996 637221 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" -165.06976 901499 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -172.95544 2434012 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" -172.96677 598756 "Theoretical m/z 172.964161, Mass diff -0.003 (0 ppm), Formula C6H2ClO4" -174.95253 1385214 -178.07748 593661 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.0854 772918 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.00473 651363 "Theoretical m/z 181.005632, Mass diff 0 (0 ppm), Formula C9H6ClO2" -182.97621 1311860 "Theoretical m/z 182.976831, Mass diff 0 (0 ppm), Formula C9H5Cl2" -184.95549 16351876 "Theoretical m/z 184.955545, Mass diff 0 (0.3 ppm), SMILES O=CCC=1C=CC(=CC=1Cl)Cl, Annotation [C8H6Cl2O-3H]+, Rule of HR True" -185.96332 3179122 -186.9525 9855636 -187.9604 1871133 -188.94949 1605572 -193.00499 739290 "Theoretical m/z 193.005632, Mass diff 0 (0 ppm), Formula C10H6ClO2" -194.98427 7513598 "Theoretical m/z 194.984897, Mass diff 0 (0 ppm), Formula C9H4ClO3" -195.98772 689211 -196.98112 2681645 "Theoretical m/z 196.979417, Mass diff -0.002 (0 ppm), Formula C12H2ClO" -198.9888 630566 -203.0622 1237348 "Theoretical m/z 203.062753, Mass diff 0 (0 ppm), Formula C13H12Cl" -205.00513 772854 "Theoretical m/z 205.005632, Mass diff 0 (0 ppm), Formula C11H6ClO2" -208.99983 1149129 "Theoretical m/z 209.000547, Mass diff 0 (0 ppm), Formula C10H6ClO3" -212.95032 9069948 "Theoretical m/z 212.950464, Mass diff 0 (0.67 ppm), SMILES O=COC=CC=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O2-3H]+, Rule of HR True" -213.95361 827368 -214.94734 5844187 "Theoretical m/z 214.94553, Mass diff -0.002 (0 ppm), Formula C12HCl2" -215.0622 717804 "Theoretical m/z 215.062753, Mass diff 0 (0 ppm), Formula C14H12Cl" -216.94455 1200477 -220.99991 2527743 "Theoretical m/z 221.000547, Mass diff 0 (0 ppm), Formula C11H6ClO3" -222.99702 1010379 "Theoretical m/z 222.995067, Mass diff -0.003 (0 ppm), Formula C14H4ClO" -229.95314 5882692 -230.96129 2929632 "Theoretical m/z 230.961033, Mass diff 0 (1.11 ppm), SMILES O=C(O)C(=CO)C=1C=CC(=CC=1Cl)Cl, Annotation [C9H6Cl2O3-H]+, Rule of HR True" -231.05702 3383059 "Theoretical m/z 231.057668, Mass diff 0 (0 ppm), Formula C14H12ClO" -231.95016 4055450 -232.95822 1879972 "Theoretical m/z 232.956095, Mass diff -0.003 (0 ppm), Formula C12H3Cl2O" -233.07263 2744165 "Theoretical m/z 233.073318, Mass diff 0 (0 ppm), Formula C14H14ClO" -233.9471 620373 -240.98149 2823639 "Theoretical m/z 240.981769, Mass diff 0 (1.16 ppm), SMILES O=C1OC(C=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O2-H]+, Rule of HR True" -241.04132 1149427 "Theoretical m/z 241.042018, Mass diff 0 (0 ppm), Formula C15H10ClO" -242.97868 2126894 "Theoretical m/z 242.976831, Mass diff -0.002 (0 ppm), Formula C14H5Cl2" -243.0683 1057429 "Theoretical m/z 243.065734, Mass diff -0.003 (0 ppm), Formula C14H11O4" -249.02307 779724 "Theoretical m/z 249.023238, Mass diff 0 (0.68 ppm), SMILES C1=CC(=CC(=C1C=CC2CCCCC2)Cl)Cl, Annotation [C14H16Cl2-5H]+, Rule of HR True" -249.06749 7548206 "Theoretical m/z 249.067682, Mass diff 0 (0.77 ppm), SMILES O=C(OC=CC=1C=CC=CC=1Cl)C(C)(C)CC, Annotation [C14H17ClO2-3H]+, Rule of HR True" -250.07083 1063661 -251.02005 574268 "Theoretical m/z 251.024175, Mass diff 0.004 (0 ppm), Formula C10H13Cl2O3" -251.06451 2669247 "Theoretical m/z 251.062753, Mass diff -0.002 (0 ppm), Formula C17H12Cl" -252.00992 659834 -255.96852 767131 -256.97665 2332021 "Theoretical m/z 256.976673, Mass diff 0 (0.09 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)C, Annotation [C11H8Cl2O3-H]+, Rule of HR True" -257.96573 698754 -258.04419 1555019 -258.97388 1387856 "Theoretical m/z 258.971745, Mass diff -0.003 (0 ppm), Formula C14H5Cl2O" -259.05191 44058220 "Theoretical m/z 259.052026, Mass diff 0 (0.45 ppm), SMILES O=C1OC3(C=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO2-3H]+, Rule of HR True" -260.05512 7488649 -261.04892 13633221 -262.05216 2177265 -266.02585 824214 -267.03388 982686 "Theoretical m/z 267.033807, Mass diff 0 (0.27 ppm), SMILES OC(=CC=1C=CC(=CC=1Cl)Cl)C2CCCCC2, Annotation [C14H16Cl2O-3H]+, Rule of HR True" -270.99219 759541 "Theoretical m/z 270.992328, Mass diff 0 (0.51 ppm), SMILES O=C1OC(C(O)=C1C=2C=CC(=CC=2Cl)Cl)(C)C, Annotation [C12H10Cl2O3-H]+, Rule of HR True" -277.06253 24436246 "Theoretical m/z 277.06261, Mass diff 0 (0.29 ppm), SMILES O=C1OC3(C(O)=C1C=2C=CC=CC=2Cl)(CCCCC3), Annotation [C15H15ClO3-H]+, Rule of HR True" -278.0658 4134138 -279.05954 7898326 "Theoretical m/z 279.057668, Mass diff -0.002 (0 ppm), Formula C18H12ClO" -280.06287 1256777 -284.03659 771925 -294.02063 16094732 -295.02481 3910232 -296.01785 10630813 -297.008 5716267 "Theoretical m/z 297.007989, Mass diff 0 (0.04 ppm), SMILES O=CC(=COC(=O)C(C)CC)C=1C=CC(=CC=1Cl)Cl, Annotation [C14H14Cl2O3-3H]+, Rule of HR True" -298.01511 1753246 -299.00485 2460292 "Theoretical m/z 299.003045, Mass diff -0.002 (0 ppm), Formula C17H9Cl2O" -312.03119 28511522 -313.03818 4834795 -314.02814 18075084 -315.03473 2876409 -316.02545 3211035 - -NAME: Spiromesifen -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2456.3 -PRECURSORMZ: 370.2135 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C23H30O4 -INCHIKEY: GOLXNESZZPUPJE-UHFFFAOYSA-N -INCHI: -SMILES: CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 90 -67.05415 3175431 "Theoretical m/z 67.054223, Mass diff 0 (1.09 ppm), SMILES C1CCCC1, Annotation [C5H10-3H]+, Rule of HR True" -71.08546 10402680 "Theoretical m/z 71.085529, Mass diff 0 (0.97 ppm), SMILES CC(C)(C)C, Annotation [C5H12-H]+, Rule of HR True" -77.03849 1721251 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -83.08543 2027139 "Theoretical m/z 83.085529, Mass diff 0 (1.19 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -91.05416 16935472 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04903 6679960 "Theoretical m/z 95.049141, Mass diff 0 (-1.17 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -99.08034 8274780 "Theoretical m/z 99.080444, Mass diff 0 (-1.05 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -103.05415 1578023 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06977 1526270 "Theoretical m/z 105.069873, Mass diff 0 (0.98 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" -115.05413 20123018 "Theoretical m/z 115.054229, Mass diff 0 (0.86 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.06194 11668802 "Theoretical m/z 116.062054, Mass diff 0 (0.98 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06976 4168136 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC(=C(C(=C1)C)C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08542 2745308 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C1=C(C=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" -127.05405 1711000 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" -128.06189 11350620 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.0697 10933793 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07759 4526740 -131.0854 12743778 "Theoretical m/z 131.085519, Mass diff 0 (0.91 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-3H]+, Rule of HR True" -132.09314 3010624 "Theoretical m/z 132.093344, Mass diff 0 (1.55 ppm), SMILES C1=C(C=C(C(=C1C)C)C)C, Annotation [C10H14-2H]+, Rule of HR False" -141.06972 5024998 "Theoretical m/z 141.069869, Mass diff 0 (1.06 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-5H]+, Rule of HR True" -142.07761 3827966 -143.08542 2925609 "Theoretical m/z 143.085519, Mass diff 0 (0.69 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" -144.09323 3317437 "Theoretical m/z 144.093344, Mass diff 0 (0.79 ppm), SMILES C=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14-2H]+, Rule of HR False" -145.06467 3400779 "Theoretical m/z 145.064798, Mass diff 0 (0.88 ppm), SMILES O=CCC1=C(C=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -152.06189 2354152 -153.06967 3298232 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07744 1529168 -155.0853 5865959 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.0932 2631832 -157.10107 4453549 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.07253 4507125 -159.08028 8640870 "Theoretical m/z 159.080438, Mass diff 0 (0.99 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08809 5180084 -161.09592 1506787 "Theoretical m/z 161.096088, Mass diff 0 (1.04 ppm), SMILES OC=CC1=C(C=C(C=C1C)C)C, Annotation [C11H14O-H]+, Rule of HR True" -165.06975 3997219 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07758 1776239 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.0854 3987655 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09316 1514487 -169.10103 6590463 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.07246 7081722 -171.08025 2588819 "Theoretical m/z 171.080438, Mass diff 0 (1.1 ppm), SMILES O=CC(=C)C1=C(C=C(C=C1C)C)C, Annotation [C12H14O-3H]+, Rule of HR True" -178.0775 1949188 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08528 2769332 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -181.10097 2305548 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10893 3962598 -183.11668 7325449 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -184.08807 2534218 -185.09599 8064514 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -186.06738 17220584 -187.07513 9154091 "Theoretical m/z 187.075357, Mass diff 0 (1.21 ppm), SMILES O=COC=CC1=C(C=C(C=C1C)C)C, Annotation [C12H14O2-3H]+, Rule of HR True" -188.08292 4233670 -192.09303 1904970 -193.10106 6213482 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.10886 2035632 -195.11668 6948106 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.11995 1595436 -197.09596 1929622 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" -197.13232 5787302 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.14017 5509288 -199.14793 3398347 "Theoretical m/z 199.148676, Mass diff 0 (0 ppm), Formula C15H19" -207.11671 1954001 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.12457 18381930 -209.13242 30892888 "Theoretical m/z 209.132476, Mass diff 0 (0.27 ppm), SMILES C(=CC1CCCC1)C2=C(C=C(C=C2C)C)C, Annotation [C16H22-5H]+, Rule of HR True" -210.14017 12362465 -211.11157 7293429 "Theoretical m/z 211.11229, Mass diff 0 (0 ppm), Formula C15H15O" -212.08301 12313432 "Theoretical m/z 212.083187, Mass diff 0 (0.84 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-4H]+, Rule of HR False" -213.09078 8145667 "Theoretical m/z 213.091012, Mass diff 0 (1.09 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)C, Annotation [C14H16O2-3H]+, Rule of HR True" -221.09599 3977114 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" -225.09082 5378136 "Theoretical m/z 225.091003, Mass diff 0 (0.81 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)(C)C, Annotation [C15H18O2-5H]+, Rule of HR True" -226.13502 33648808 -227.14288 8730699 -231.10144 22586628 "Theoretical m/z 231.101566, Mass diff 0 (0.55 ppm), SMILES O=CC(=COC(=O)C)C1=C(C=C(C=C1C)C)C, Annotation [C14H16O3-H]+, Rule of HR True" -232.10477 3282188 -236.11935 17187076 -237.1272 5369130 -239.1064 9499207 "Theoretical m/z 239.106658, Mass diff 0 (1.08 ppm), SMILES O=C1OC(C=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O2-5H]+, Rule of HR True" -240.10962 1498443 -244.14571 5107092 -253.12219 2480653 "Theoretical m/z 253.122314, Mass diff 0 (0.49 ppm), SMILES O=COC(=CC1=C(C=C(C=C1C)C)C)C2CCCC2, Annotation [C17H22O2-5H]+, Rule of HR True" -254.12984 147919168 -255.13251 23493706 -256.1351 2330954 -257.11691 2918090 "Theoretical m/z 257.117212, Mass diff 0 (1.17 ppm), SMILES O=C1OC(C(O)=C1C2=C(C=C(C=C2C)C)C)CCC, Annotation [C16H20O3-3H]+, Rule of HR True" -271.13251 1916258 "Theoretical m/z 271.132862, Mass diff 0 (1.3 ppm), SMILES O=C1OC3(C(O)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C17H20O3-H]+, Rule of HR True" -272.14035 132784976 -273.14786 31357560 -274.15247 4682224 -296.14047 5468397 -352.203 3697482 -370.2135 3727782 "Theoretical m/z 370.213868, Mass diff 0 (0.99 ppm), SMILES O=C1OC3(C(OC(=O)CC(C)(C)C)=C1C2=C(C=C(C=C2C)C)C)(CCCC3), Annotation [C23H30O4]+, Rule of HR False" - -NAME: Spirotetramat -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2767.8 -PRECURSORMZ: 373.18823 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H27NO5 -INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N -INCHI: -SMILES: CCOC(=O)OC1=C(C(=O)NC12CCC(CC2)OC)C3=C(C=CC(=C3)C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 158 -73.04674 419679 -77.03853 488761 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" -78.04638 157046 "Theoretical m/z 78.046404, Mass diff 0 (0.3 ppm), SMILES C1CCCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.0542 542839 "Theoretical m/z 79.054229, Mass diff 0 (0.36 ppm), SMILES C1CCCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.062 266705 "Theoretical m/z 80.062054, Mass diff 0 (0.67 ppm), SMILES C1CCCCC1, Annotation [C6H12-4H]+, Rule of HR False" -89.03854 320649 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05421 2121538 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" -92.06202 163409 "Theoretical m/z 92.062051, Mass diff 0 (0.33 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8]+, Rule of HR False" -94.07769 468607 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" -96.09329 1322750 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" -99.11678 127279 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" -102.04637 343944 "Theoretical m/z 102.046398, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-4H]+, Rule of HR False" -103.05421 442183 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES C=1C=CC(=C(C=1)C)C, Annotation [C8H10-3H]+, Rule of HR True" -105.06986 134875 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" -106.0776 129459 "Theoretical m/z 106.077698, Mass diff 0 (0.93 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10]+, Rule of HR False" -111.08041 439146 "Theoretical m/z 111.080438, Mass diff 0 (0.25 ppm), SMILES O(C)C1CCCCC1, Annotation [C7H14O-3H]+, Rule of HR True" -111.11678 471357 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" -115.05417 6630081 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06196 1568312 "Theoretical m/z 116.062054, Mass diff 0 (0.81 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06979 5320544 "Theoretical m/z 117.069879, Mass diff 0 (0.76 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" -118.07761 1694037 -119.08546 671013 "Theoretical m/z 119.085529, Mass diff 0 (0.58 ppm), SMILES C1=CC(=C(C=C1C)C)C, Annotation [C9H12-H]+, Rule of HR True" -120.09328 156505 -122.10891 271239 -127.05402 261296 "Theoretical m/z 127.054229, Mass diff 0 (1.64 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-5H]+, Rule of HR True" -128.06192 1996886 "Theoretical m/z 128.062054, Mass diff 0 (1.05 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-4H]+, Rule of HR False" -128.10692 572008 "Theoretical m/z 128.106983, Mass diff 0 (0.49 ppm), SMILES O(C)C1CCC(N)CC1, Annotation [C7H15NO-H]+, Rule of HR True" -129.06973 1063072 "Theoretical m/z 129.069879, Mass diff 0 (1.15 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-3H]+, Rule of HR True" -130.07761 495700 -131.08545 1517879 "Theoretical m/z 131.085529, Mass diff 0 (0.6 ppm), SMILES C=CC=1C=C(C=CC=1C)C, Annotation [C10H12-H]+, Rule of HR True" -132.08881 361546 -134.10892 110530 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" -139.05405 112824 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.06973 628759 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07764 490025 -143.08543 1401568 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.08075 945259 -145.06468 2625938 "Theoretical m/z 145.064798, Mass diff 0 (0.81 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-3H]+, Rule of HR True" -146.07248 2393155 "Theoretical m/z 146.072623, Mass diff 0 (0.98 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-2H]+, Rule of HR False" -147.08037 413275 "Theoretical m/z 147.080448, Mass diff 0 (0.53 ppm), SMILES OC=CC=1C=C(C=CC=1C)C, Annotation [C10H12O-H]+, Rule of HR True" -147.11673 455891 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" -152.06187 270475 -153.06967 537101 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07761 315187 -155.08542 1076571 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.05662 841178 -157.10123 701427 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.09634 580466 -159.08037 990971 "Theoretical m/z 159.080448, Mass diff 0 (0.49 ppm), SMILES O=CC(=C)C=1C=C(C=CC=1C)C, Annotation [C11H12O-H]+, Rule of HR True" -160.07573 209870 "Theoretical m/z 160.075693, Mass diff 0 (0.23 ppm), SMILES O=C(N)CC=1C=C(C=CC=1C)C, Annotation [C10H13NO-3H]+, Rule of HR True" -165.06976 600233 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07764 282917 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08537 514310 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.0806 303789 -169.10106 479467 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.09624 555769 -171.08028 1517056 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -172.05176 1242323 -172.08815 876870 -173.05971 1191106 "Theoretical m/z 173.059701, Mass diff 0 (0.05 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" -173.13229 346872 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" -174.10391 910681 -175.07535 139017 "Theoretical m/z 175.075351, Mass diff 0 (0.01 ppm), SMILES O=CC(=CO)C=1C=C(C=CC=1C)C, Annotation [C11H12O2-H]+, Rule of HR True" -177.16368 233485 "Theoretical m/z 177.164326, Mass diff 0 (0 ppm), Formula C13H21" -178.07765 295164 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" -179.08542 421821 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" -180.09328 497226 -181.10103 283412 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10895 406235 -183.08043 558768 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" -184.08806 359278 -185.09596 379952 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" -186.09111 430502 "Theoretical m/z 186.091343, Mass diff 0 (1.25 ppm), SMILES O=C1NCC=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO-H]+, Rule of HR True" -187.09892 162270 -187.14798 183957 "Theoretical m/z 187.148676, Mass diff 0 (0 ppm), Formula C14H19" -191.08524 132095 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" -191.17931 144081 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" -192.09314 283467 -193.10104 212200 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -194.09656 347199 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" -195.11685 678645 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.07579 423849 "Theoretical m/z 196.075683, Mass diff 0 (0.55 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-5H]+, Rule of HR True" -197.08342 440174 -197.13214 888276 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.09129 2199988 "Theoretical m/z 198.091333, Mass diff 0 (0.22 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO-3H]+, Rule of HR True" -199.09457 405860 -200.0706 1396615 "Theoretical m/z 200.070611, Mass diff 0 (0.06 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2-3H]+, Rule of HR True" -201.07831 179192 -203.09396 284650 "Theoretical m/z 203.094086, Mass diff 0 (0.62 ppm), SMILES O=C1NCC(O)=C1C=2C=C(C=CC=2C)C, Annotation [C12H13NO2]+, Rule of HR False" -205.10115 174329 "Theoretical m/z 205.101725, Mass diff 0 (0 ppm), Formula C16H13" -207.11682 581051 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -208.07297 213793 "Theoretical m/z 208.076239, Mass diff 0.003 (0 ppm), Formula C14H10NO" -209.09608 137784 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -209.13245 837217 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -210.09126 497577 "Theoretical m/z 210.091338, Mass diff 0 (0.37 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-5H]+, Rule of HR True" -211.09911 3955962 "Theoretical m/z 211.099163, Mass diff 0 (0.25 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-4H]+, Rule of HR False" -212.10693 2361240 "Theoretical m/z 212.106988, Mass diff 0 (0.27 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO-3H]+, Rule of HR True" -213.09084 441211 -214.08612 9047846 "Theoretical m/z 214.086252, Mass diff 0 (0.61 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-3H]+, Rule of HR True" -215.08949 1820005 -216.1019 5444286 "Theoretical m/z 216.101902, Mass diff 0 (0.01 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" -217.10535 768753 -222.12747 315183 "Theoretical m/z 222.125594, Mass diff -0.002 (0 ppm), Formula C13H18O3" -223.11153 326853 "Theoretical m/z 223.11229, Mass diff 0 (0 ppm), Formula C16H15O" -224.10692 687946 "Theoretical m/z 224.106994, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-5H]+, Rule of HR True" -225.12721 347500 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" -226.12257 1220713 "Theoretical m/z 226.122644, Mass diff 0 (0.33 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO-3H]+, Rule of HR True" -227.09387 307940 "Theoretical m/z 227.094082, Mass diff 0 (0.93 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-4H]+, Rule of HR False" -228.10187 1044148 "Theoretical m/z 228.101907, Mass diff 0 (0.16 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-3H]+, Rule of HR True" -229.10986 859521 "Theoretical m/z 229.109732, Mass diff 0 (0.56 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-2H]+, Rule of HR False" -230.11803 196658 "Theoretical m/z 230.117557, Mass diff 0 (2.05 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)CC, Annotation [C14H17NO2-H]+, Rule of HR True" -235.11163 1824266 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" -236.11472 450961 -238.12224 140535 "Theoretical m/z 238.122634, Mass diff 0 (1.65 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-5H]+, Rule of HR True" -239.13011 232450 "Theoretical m/z 239.130459, Mass diff 0 (1.46 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-4H]+, Rule of HR False" -240.1382 1447454 "Theoretical m/z 240.138284, Mass diff 0 (0.35 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO-3H]+, Rule of HR True" -241.12224 302456 "Theoretical m/z 241.122855, Mass diff 0 (0 ppm), Formula C16H17O2" -242.11722 1567674 "Theoretical m/z 242.117563, Mass diff 0 (1.42 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-3H]+, Rule of HR True" -243.12044 212490 -244.13319 2081890 "Theoretical m/z 244.133213, Mass diff 0 (0.09 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" -245.13683 351862 -250.12264 509348 "Theoretical m/z 250.123189, Mass diff 0 (0 ppm), Formula C17H16NO" -251.13066 803099 "Theoretical m/z 251.130459, Mass diff 0 (0.8 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-4H]+, Rule of HR False" -252.13828 1372876 "Theoretical m/z 252.138284, Mass diff 0 (0.02 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCCCC3), Annotation [C17H21NO-3H]+, Rule of HR True" -253.14143 258104 -254.11742 1437857 "Theoretical m/z 254.117553, Mass diff 0 (0.52 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-5H]+, Rule of HR True" -255.12068 201760 -256.13248 172323 "Theoretical m/z 256.133203, Mass diff 0.001 (2.82 ppm), SMILES O=C1NC(C(O)=C1C=2C=C(C=CC=2C)C)(CC)CC, Annotation [C16H21NO2-3H]+, Rule of HR True" -257.14099 510344 -266.11697 233410 "Theoretical m/z 266.118104, Mass diff 0.001 (0 ppm), Formula C17H16NO2" -267.13782 155156 "Theoretical m/z 267.137969, Mass diff 0 (0.56 ppm), SMILES O=CC(=CC1CCC(OC)CC1)C=2C=C(C=CC=2C)C, Annotation [C18H24O2-5H]+, Rule of HR True" -268.13303 9799741 "Theoretical m/z 268.133208, Mass diff 0 (0.67 ppm), SMILES O=C1NC(C=C1C=2C=C(C=CC=2C)C)CCC(OC)C, Annotation [C17H23NO2-5H]+, Rule of HR True" -269.14093 2354083 -270.14871 9624531 "Theoretical m/z 270.148864, Mass diff 0 (0.57 ppm), SMILES OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCC(OC)CC2), Annotation [C17H25NO2-5H]+, Rule of HR True" -271.15201 1715334 -272.1542 115464 -280.16937 367334 "Theoretical m/z 280.170139, Mass diff 0 (0 ppm), Formula C19H22NO" -282.1489 935353 "Theoretical m/z 282.149404, Mass diff 0 (0 ppm), Formula C18H20NO2" -283.15677 2884035 "Theoretical m/z 283.156683, Mass diff 0 (0.31 ppm), SMILES O=C1NC3(C=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO2-2H]+, Rule of HR False" -284.16501 2802486 -285.16806 543606 -286.14362 10994934 "Theoretical m/z 286.143757, Mass diff 0 (0.48 ppm), SMILES O=COC1=C(C(=O)NC1(CC)CC)C=2C=C(C=CC=2C)C, Annotation [C17H21NO3-H]+, Rule of HR True" -287.14697 2045058 -288.14969 187939 -296.16434 1072139 "Theoretical m/z 296.165054, Mass diff 0 (0 ppm), Formula C19H22NO2" -297.17203 319908 -298.18018 3450351 "Theoretical m/z 298.180704, Mass diff 0 (0 ppm), Formula C19H24NO2" -299.18359 1282544 -300.15936 5360902 "Theoretical m/z 300.159412, Mass diff 0 (0.17 ppm), SMILES O=C1NC3(C(O)=C1C=2C=C(C=CC=2C)C)(CCC(OC)CC3), Annotation [C18H23NO3-H]+, Rule of HR True" -301.1618 1202136 -312.19553 165816 "Theoretical m/z 312.196354, Mass diff 0 (0 ppm), Formula C20H26NO2" -314.17471 5071516 "Theoretical m/z 314.175073, Mass diff 0 (1.16 ppm), SMILES O=C(OC(=CC=1C=C(C=CC=1C)C)C2(N)(CCCCC2))OCC, Annotation [C19H27NO3-3H]+, Rule of HR True" -315.17838 1174670 -327.14618 236512 -328.15353 317644 "Theoretical m/z 328.154346, Mass diff 0.001 (2.49 ppm), SMILES O=COC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C, Annotation [C19H23NO4-H]+, Rule of HR True" -373.18823 5883236 "Theoretical m/z 373.188386, Mass diff 0 (0.42 ppm), SMILES O=C(OC1=C(C(=O)NC12(CCC(OC)CC2))C=3C=C(C=CC=3C)C)OCC, Annotation [C21H27NO5]+, Rule of HR False" -374.19165 1444224 -375.19476 204477 - -NAME: 17-alpha-Ethynylestradiol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2792.7 -PRECURSORMZ: 296.17728 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H24O2 -INCHIKEY: BFPYWIDHMRZLRN-SLHNCBLASA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 101 -67.0543 812371 "Theoretical m/z 67.054226, Mass diff 0 (1.11 ppm), SMILES C#CCCC, Annotation [C5H8-H]+, Rule of HR True" -77.03865 2386695 "Theoretical m/z 77.038578, Mass diff 0 (0.94 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.0465 603246 "Theoretical m/z 78.046403, Mass diff 0 (1.25 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05433 2369773 "Theoretical m/z 79.054228, Mass diff 0 (1.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06998 1645057 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03867 634106 "Theoretical m/z 89.038575, Mass diff 0 (1.06 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05435 4904720 "Theoretical m/z 91.054226, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05772 525503 -93.07003 1043109 "Theoretical m/z 93.069876, Mass diff 0 (1.66 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08564 941358 "Theoretical m/z 95.085525, Mass diff 0 (1.21 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -103.05438 2247082 "Theoretical m/z 103.054229, Mass diff 0 (1.47 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-5H]+, Rule of HR True" -105.07003 2986699 "Theoretical m/z 105.069879, Mass diff 0 (1.44 ppm), SMILES C#CC1CCCC1(C), Annotation [C8H12-3H]+, Rule of HR True" -107.04928 2410829 "Theoretical m/z 107.049141, Mass diff 0 (1.3 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05712 573963 "Theoretical m/z 108.056967, Mass diff 0 (1.41 ppm), SMILES C#CC1(O)(CCCC1), Annotation [C7H10O-2H]+, Rule of HR False" -115.05437 7023509 "Theoretical m/z 115.054227, Mass diff 0 (1.25 ppm), SMILES C#CC1CCCC1(CC), Annotation [C9H14-7H]+, Rule of HR True" -116.06217 2511961 "Theoretical m/z 116.062052, Mass diff 0 (1.02 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-6H]+, Rule of HR False" -117.06999 3493086 "Theoretical m/z 117.069877, Mass diff 0 (0.97 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-5H]+, Rule of HR True" -118.0733 518570 -119.08567 974041 "Theoretical m/z 119.085527, Mass diff 0 (1.2 ppm), SMILES C#CC1CCCC1(C)(C), Annotation [C9H14-3H]+, Rule of HR True" -120.05711 754953 "Theoretical m/z 120.056965, Mass diff 0 (1.21 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-4H]+, Rule of HR False" -121.06491 1790399 "Theoretical m/z 121.06479, Mass diff 0 (0.99 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O-3H]+, Rule of HR True" -124.08841 2228104 "Theoretical m/z 124.088265, Mass diff 0 (1.17 ppm), SMILES C#CC1(O)(CCCC1(C)), Annotation [C8H12O]+, Rule of HR False" -127.05434 1208802 "Theoretical m/z 127.054229, Mass diff 0 (0.88 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.06218 3587378 "Theoretical m/z 128.062054, Mass diff 0 (0.98 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06998 2606229 "Theoretical m/z 129.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07782 486532 -131.04932 6518714 "Theoretical m/z 131.049148, Mass diff 0 (1.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.0571 1938124 "Theoretical m/z 132.056963, Mass diff 0 (1.04 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-6H]+, Rule of HR False" -133.06494 8575894 "Theoretical m/z 133.064788, Mass diff 0 (1.14 ppm), SMILES C#CC1(O)(CCCC1(CC)), Annotation [C9H14O-5H]+, Rule of HR True" -134.06827 1036285 -136.08842 1011606 "Theoretical m/z 136.088263, Mass diff 0 (1.15 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-2H]+, Rule of HR False" -137.09622 607483 "Theoretical m/z 137.096088, Mass diff 0 (0.96 ppm), SMILES C#CC1(O)(CCCC1(C)(C)), Annotation [C9H14O-H]+, Rule of HR True" -141.06998 2135182 "Theoretical m/z 141.069869, Mass diff 0 (0.79 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.0779 542095 -143.08572 711572 "Theoretical m/z 143.085519, Mass diff 0 (1.4 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" -144.05713 4407134 -145.06491 10512822 "Theoretical m/z 145.064798, Mass diff 0 (0.77 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07269 4192040 "Theoretical m/z 146.072623, Mass diff 0 (0.46 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08052 1727038 "Theoretical m/z 147.080448, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06216 1268335 -153.06992 1288428 "Theoretical m/z 153.069877, Mass diff 0 (0.28 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" -155.0605 2697742 -157.0649 8630677 "Theoretical m/z 157.064793, Mass diff 0 (0.68 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07272 4329591 -159.08054 7486106 "Theoretical m/z 159.080438, Mass diff 0 (0.64 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08832 14984176 -161.0917 2553324 -165.06998 1699558 "Theoretical m/z 165.06988, Mass diff 0 (0.61 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" -166.07333 500936 -167.0856 728070 "Theoretical m/z 167.08553, Mass diff 0 (0.42 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06488 1546703 "Theoretical m/z 169.064796, Mass diff 0 (0.5 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" -170.07272 1306596 -171.08052 4306012 "Theoretical m/z 171.080446, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" -172.08827 4167449 -173.09619 2111384 "Theoretical m/z 173.096094, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2CC, Annotation [C12H16O-3H]+, Rule of HR True" -178.07776 535865 "Theoretical m/z 178.077705, Mass diff 0 (0.31 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" -179.08548 776081 "Theoretical m/z 179.08553, Mass diff 0 (0.28 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" -181.0649 1447858 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07278 681280 "Theoretical m/z 182.072624, Mass diff 0 (0.86 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" -183.0805 2302296 "Theoretical m/z 183.080449, Mass diff 0 (0.28 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08841 1305660 -185.09619 3621199 "Theoretical m/z 185.096099, Mass diff 0 (0.49 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" -186.10403 1593680 -194.07277 522593 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" -195.08058 1397507 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" -196.08838 788522 -197.09621 2103396 "Theoretical m/z 197.096099, Mass diff 0 (0.56 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -198.10405 1340195 -199.11185 2097232 "Theoretical m/z 199.111749, Mass diff 0 (0.51 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -200.1197 1511539 -207.08064 1217334 "Theoretical m/z 207.08099, Mass diff 0 (0 ppm), Formula C15H11O" -208.08846 1730656 -209.09631 1494972 "Theoretical m/z 209.09664, Mass diff 0 (0 ppm), Formula C15H13O" -210.10423 1064882 -211.11195 3304900 "Theoretical m/z 211.111739, Mass diff 0 (1 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11989 1112349 -213.12752 48634956 "Theoretical m/z 213.127389, Mass diff 0 (0.61 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.1308 7828743 -215.13434 792142 -221.09625 1056559 "Theoretical m/z 221.096089, Mass diff 0 (0.73 ppm), SMILES C#CCC(C)CC2CC=1C=CC(O)=CC=1CC2, Annotation [C16H20O-7H]+, Rule of HR True" -222.10448 504607 -223.11191 575046 "Theoretical m/z 223.111745, Mass diff 0 (0.74 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)C3CCCC3(C), Annotation [C16H22O-7H]+, Rule of HR True" -224.11987 1037325 -225.12804 854599 "Theoretical m/z 225.127395, Mass diff 0.001 (2.87 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" -226.13541 1788593 -228.15106 2435418 -235.11198 1327423 "Theoretical m/z 235.111739, Mass diff 0 (1.02 ppm), SMILES C#CC1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C17H20O-5H]+, Rule of HR True" -236.12041 696731 -237.12802 606560 -239.1432 1505515 "Theoretical m/z 239.143045, Mass diff 0 (0.65 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" -249.12769 966565 "Theoretical m/z 249.127395, Mass diff 0 (1.19 ppm), SMILES C#CC1CCC(C1(C))C3CC=2C=CC(O)=CC=2CC3, Annotation [C18H22O-5H]+, Rule of HR True" -250.13553 3811475 -251.13844 715389 -253.12248 1096238 "Theoretical m/z 253.122308, Mass diff 0 (0.68 ppm), SMILES C#CC1(O)(CCC(C1)C3CC=2C=CC(O)=CC=2CC3), Annotation [C17H20O2-3H]+, Rule of HR True" -263.14322 1165916 "Theoretical m/z 263.14303, Mass diff 0 (0.72 ppm), SMILES C#CC4CCC3C4(CCC2C=1C=CC(O)=CC=1CCC23), Annotation [C19H22O-3H]+, Rule of HR True" -268.14615 2026303 -270.16174 620687 -278.16684 658494 -281.15381 492552 "Theoretical m/z 281.153614, Mass diff 0 (0.7 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23)), Annotation [C19H22O2-H]+, Rule of HR True" -296.17728 11064023 "Theoretical m/z 296.177094, Mass diff 0 (0.63 ppm), SMILES C#CC3(O)(CCC2C4CCC=1C=C(O)C=CC=1C4(CCC23(C))), Annotation [C20H24O2]+, Rule of HR False" -297.1806 2248035 - -NAME: Bisphenol A -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2195.2 -PRECURSORMZ: 228.1147 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C15H16O2 -INCHIKEY: IISBACLAFKSPIT-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 29 -77.0387 1880098 "Theoretical m/z 77.038578, Mass diff 0 (1.59 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -89.03872 1227746 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05438 9032927 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -107.04931 2419231 "Theoretical m/z 107.049141, Mass diff 0 (1.58 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.0544 2366195 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -119.04932 14996684 "Theoretical m/z 119.049142, Mass diff 0 (1.49 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -120.05267 1513505 -128.06223 1283906 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -135.08061 1545468 "Theoretical m/z 135.080448, Mass diff 0 (1.2 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -139.05441 1203706 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" -141.07004 1432280 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -152.06221 2248303 -153.07001 1342392 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -157.06497 1037737 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" -165.07008 4076314 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -166.07784 1013549 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" -167.08569 2453811 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -169.06494 2727470 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -177.06999 1145742 "Theoretical m/z 177.069869, Mass diff 0 (0.68 ppm), SMILES C1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14-5H]+, Rule of HR True" -181.06497 1087908 "Theoretical m/z 181.064798, Mass diff 0 (0.95 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-3H]+, Rule of HR True" -183.08063 1188955 "Theoretical m/z 183.080448, Mass diff 0 (1 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=CC=C2, Annotation [C13H12O-H]+, Rule of HR True" -195.08067 4052835 "Theoretical m/z 195.080438, Mass diff 0 (1.19 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=CC=C2)C, Annotation [C14H14O-3H]+, Rule of HR True" -197.05992 3255444 "Theoretical m/z 197.059701, Mass diff 0 (1.11 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-3H]+, Rule of HR True" -198.06775 3135455 "Theoretical m/z 198.067526, Mass diff 0 (1.13 ppm), SMILES OC1=CC=C(C=C1)CC2=CC=C(O)C=C2, Annotation [C13H12O2-2H]+, Rule of HR False" -213.0912 90417720 "Theoretical m/z 213.091007, Mass diff 0 (0.91 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)C, Annotation [C14H14O2-H]+, Rule of HR True" -214.09441 14115771 -215.09814 939247 -228.1147 7438710 "Theoretical m/z 228.114487, Mass diff 0 (0.93 ppm), SMILES OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C, Annotation [C15H16O2]+, Rule of HR False" -229.11807 1393385 - -NAME: 4-tert-Octylphenol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1601.6 -PRECURSORMZ: 206.1664 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H22O -INCHIKEY: ISAVYTVYFVQUDY-UHFFFAOYSA-N -INCHI: -SMILES: CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 13 -77.03854 12261367 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05421 5624870 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -91.05421 21404478 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" -95.04912 16794878 "Theoretical m/z 95.049141, Mass diff 0 (-0.22 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" -107.0491 109753656 "Theoretical m/z 107.049141, Mass diff 0 (-0.38 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -108.05241 6539952 -115.05418 3842612 "Theoretical m/z 115.054229, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -119.04912 11775989 "Theoretical m/z 119.049142, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-3H]+, Rule of HR True" -121.06477 3301394 "Theoretical m/z 121.064792, Mass diff 0 (0.18 ppm), SMILES OC1=CC=C(C=C1)CC, Annotation [C8H10O-H]+, Rule of HR True" -133.06488 6097127 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -134.07269 10438494 "Theoretical m/z 134.072623, Mass diff 0 (0.5 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" -135.08035 306380768 "Theoretical m/z 135.080448, Mass diff 0 (0.72 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" -136.08359 24557076 - -NAME: Estrone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2701.2 -PRECURSORMZ: 270.1616 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H22O2 -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 88 -67.05427 683975 "Theoretical m/z 67.054229, Mass diff 0 (0.61 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -77.03861 2302298 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -78.04645 550167 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" -79.05428 2240844 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" -81.06993 691513 "Theoretical m/z 81.069878, Mass diff 0 (0.65 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -89.03863 801725 "Theoretical m/z 89.038575, Mass diff 0 (0.61 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" -91.05431 4140004 "Theoretical m/z 91.054226, Mass diff 0 (0.93 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -92.05764 476997 -93.06998 700835 "Theoretical m/z 93.069876, Mass diff 0 (1.12 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" -95.08559 611946 "Theoretical m/z 95.085525, Mass diff 0 (0.69 ppm), SMILES CCCC(C)CC, Annotation [C7H16-5H]+, Rule of HR True" -97.06488 1130648 "Theoretical m/z 97.064789, Mass diff 0 (0.94 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -102.04644 463408 "Theoretical m/z 102.046398, Mass diff 0 (0.41 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" -103.05429 2125023 "Theoretical m/z 103.054223, Mass diff 0 (0.65 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" -105.06998 2344289 "Theoretical m/z 105.069873, Mass diff 0 (1.01 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04919 2266236 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05428 7487014 "Theoretical m/z 115.054229, Mass diff 0 (0.44 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.0621 2775394 "Theoretical m/z 116.062054, Mass diff 0 (0.4 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-4H]+, Rule of HR False" -117.06992 3495941 "Theoretical m/z 117.069879, Mass diff 0 (0.35 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" -119.08557 768805 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.05703 3422720 "Theoretical m/z 120.056967, Mass diff 0 (0.52 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -121.06481 1207905 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-H]+, Rule of HR True" -123.08048 753063 "Theoretical m/z 123.080442, Mass diff 0 (0.31 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O+H]+, Rule of HR True" -127.05425 1264030 "Theoretical m/z 127.054229, Mass diff 0 (0.17 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.0621 4185512 "Theoretical m/z 128.062054, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06992 2947506 "Theoretical m/z 129.069879, Mass diff 0 (0.32 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07774 629410 -131.04922 6492254 "Theoretical m/z 131.049148, Mass diff 0 (0.55 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.05702 1542788 "Theoretical m/z 132.056963, Mass diff 0 (0.43 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-6H]+, Rule of HR False" -133.06483 4761770 "Theoretical m/z 133.064788, Mass diff 0 (0.32 ppm), SMILES O=C1CCC2CCCCC12, Annotation [C9H14O-5H]+, Rule of HR True" -134.06819 574526 -139.05426 529736 "Theoretical m/z 139.054224, Mass diff 0 (0.26 ppm), SMILES C=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16-9H]+, Rule of HR True" -141.06992 2249328 "Theoretical m/z 141.069869, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.07773 653306 -143.08557 821121 "Theoretical m/z 143.085519, Mass diff 0 (0.36 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-3H]+, Rule of HR True" -144.05704 5153879 -145.06482 9896741 "Theoretical m/z 145.064798, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07262 11536129 "Theoretical m/z 146.072623, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08041 2568538 "Theoretical m/z 147.080448, Mass diff 0 (0.26 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06206 1439690 -153.06987 1510400 "Theoretical m/z 153.069877, Mass diff 0 (0.05 ppm), SMILES C=1C=CC(=C(C=1)C)CCCCC, Annotation [C12H17-8H]+, Rule of HR False" -154.07759 464133 -155.06041 2763812 -157.06482 11343033 "Theoretical m/z 157.064793, Mass diff 0 (0.17 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07263 6637496 -159.08041 6000005 "Theoretical m/z 159.080438, Mass diff 0 (0.18 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08821 4947925 -161.09163 738848 -165.06987 1859916 "Theoretical m/z 165.06988, Mass diff 0 (0.06 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-9H]+, Rule of HR True" -166.07777 506829 "Theoretical m/z 166.077708, Mass diff 0 (0.37 ppm), SMILES C=1C=CC(=C(C=1)CCCC)CCC, Annotation [C13H19-9H]+, Rule of HR True" -167.08551 948036 "Theoretical m/z 167.08553, Mass diff 0 (0.12 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06477 1696229 "Theoretical m/z 169.064796, Mass diff 0 (0.15 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-8H]+, Rule of HR False" -170.07263 5420782 -171.08037 4911812 "Theoretical m/z 171.080446, Mass diff 0 (0.45 ppm), SMILES OC=1C=CC(=C(C=1)CCCCC)C, Annotation [C12H17O-6H]+, Rule of HR False" -172.08821 11196996 -173.09161 2669757 -174.10396 632813 -178.0777 460839 "Theoretical m/z 178.077705, Mass diff 0 (0.03 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-8H]+, Rule of HR False" -179.08537 615489 "Theoretical m/z 179.08553, Mass diff 0 (0.89 ppm), SMILES C=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18-7H]+, Rule of HR True" -181.06476 1392090 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -182.07272 546996 "Theoretical m/z 182.072624, Mass diff 0 (0.53 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-8H]+, Rule of HR False" -183.08044 1812460 "Theoretical m/z 183.080449, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08833 1245943 -185.09608 19620568 "Theoretical m/z 185.096099, Mass diff 0 (0.1 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-5H]+, Rule of HR True" -186.10391 5483656 -187.10727 649983 -195.08043 1109540 "Theoretical m/z 195.080449, Mass diff 0 (0.1 ppm), SMILES O=CC(C)CC2CC=1C=CC=CC=1CC2, Annotation [C14H18O-7H]+, Rule of HR True" -196.08838 459505 -197.0961 1364196 "Theoretical m/z 197.096099, Mass diff 0 (0.01 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -198.10394 1063571 -199.11174 3626621 "Theoretical m/z 199.111749, Mass diff 0 (0.05 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -200.11502 900291 -209.09615 989184 "Theoretical m/z 209.096099, Mass diff 0 (0.24 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC=CC=2CC3, Annotation [C15H18O-5H]+, Rule of HR True" -210.10406 660558 -211.11182 3365535 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11508 892147 -213.12743 7861306 "Theoretical m/z 213.127389, Mass diff 0 (0.19 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.13536 2482040 -223.1118 630997 "Theoretical m/z 223.111739, Mass diff 0 (0.27 ppm), SMILES O=C1CCC(C1C)C3CC=2C=CC=CC=2CC3, Annotation [C16H20O-5H]+, Rule of HR True" -226.13527 3092314 -227.10666 1245392 "Theoretical m/z 227.106653, Mass diff 0 (0.03 ppm), SMILES O=C1CCC(C1)C3CC=2C=CC(O)=CC=2CC3, Annotation [C15H18O2-3H]+, Rule of HR True" -237.12744 2199444 "Theoretical m/z 237.127389, Mass diff 0 (0.21 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC=CC=2CCC34, Annotation [C17H20O-3H]+, Rule of HR True" -241.12241 532615 "Theoretical m/z 241.122308, Mass diff 0 (0.42 ppm), SMILES O=CC3CCC2C=1C=CC(O)=CC=1CCC2C3(C), Annotation [C16H20O2-3H]+, Rule of HR True" -242.13022 2025161 -255.13792 694335 "Theoretical m/z 255.137958, Mass diff 0 (0.15 ppm), SMILES O=C1CCC4C1CCC3C=2C=CC(O)=CC=2CCC34, Annotation [C17H20O2-H]+, Rule of HR True" -269.15387 549016 "Theoretical m/z 269.153619, Mass diff 0 (0.93 ppm), SMILES O=C2C(C)C(CCCC=1C=C(O)C=CC=1CCC)CC2, Annotation [C18H24O2-3H]+, Rule of HR True" -270.16156 45830856 "Theoretical m/z 270.161439, Mass diff 0 (0.45 ppm), SMILES O=C2CCC3C4CCC=1C=C(O)C=CC=1C4(CCC23(C)), Annotation [C18H22O2]+, Rule of HR False" -271.16489 8883971 -272.16809 849365 - -NAME: 17-beta-Estradiol -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2723 -PRECURSORMZ: 272.1771 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C18H24O2 -INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 67 -71.08553 28874 "Theoretical m/z 71.085529, Mass diff 0 (0.01 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" -77.03857 55819 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" -79.05424 63883 "Theoretical m/z 79.054229, Mass diff 0 (0.14 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -91.05425 126310 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" -105.0699 87737 "Theoretical m/z 105.069873, Mass diff 0 (0.25 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" -107.04913 75790 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -115.05422 197269 "Theoretical m/z 115.054229, Mass diff 0 (0.08 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" -116.06205 84489 "Theoretical m/z 116.06205, Mass diff 0 (0 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-8H]+, Rule of HR False" -117.06985 105415 "Theoretical m/z 117.069875, Mass diff 0 (0.21 ppm), SMILES C1CCC2CCCC2(C1), Annotation [C9H16-7H]+, Rule of HR True" -119.08553 27591 "Theoretical m/z 119.08553, Mass diff 0 (0 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.05697 43216 "Theoretical m/z 120.056967, Mass diff 0 (0.02 ppm), SMILES OC=1C=CC=C(C=1)CC, Annotation [C8H10O-2H]+, Rule of HR False" -127.05421 23989 "Theoretical m/z 127.054229, Mass diff 0 (0.15 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-5H]+, Rule of HR True" -128.06201 102039 "Theoretical m/z 128.062054, Mass diff 0 (0.34 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-4H]+, Rule of HR False" -129.06984 73989 "Theoretical m/z 129.069879, Mass diff 0 (0.3 ppm), SMILES C=1C=CC2=C(C=1)CCCC2, Annotation [C10H12-3H]+, Rule of HR True" -130.07761 14442 -131.04916 193737 "Theoretical m/z 131.049148, Mass diff 0 (0.09 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" -132.05693 61577 "Theoretical m/z 132.056973, Mass diff 0 (0.32 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-4H]+, Rule of HR False" -133.06477 208280 "Theoretical m/z 133.064798, Mass diff 0 (0.21 ppm), SMILES OC1=CC=C(C=C1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" -141.06984 65519 "Theoretical m/z 141.069869, Mass diff 0 (0.21 ppm), SMILES C=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14-5H]+, Rule of HR True" -142.07771 16097 -144.05695 162468 -145.06474 371110 "Theoretical m/z 145.064798, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-3H]+, Rule of HR True" -146.07256 306835 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-2H]+, Rule of HR False" -147.08032 74653 "Theoretical m/z 147.080448, Mass diff 0 (0.87 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2, Annotation [C10H12O-H]+, Rule of HR True" -152.06197 36550 -153.06978 48850 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -155.06027 95127 -157.06473 293275 "Theoretical m/z 157.064793, Mass diff 0 (0.4 ppm), SMILES OC=1C=CC(=C(C=1)C)C(C)CC, Annotation [C11H16O-7H]+, Rule of HR True" -158.07253 188640 -159.08034 262162 "Theoretical m/z 159.080438, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC2=C(C=1)CCCC2C, Annotation [C11H14O-3H]+, Rule of HR True" -160.08814 78488 -166.07318 14745 -167.08542 21991 "Theoretical m/z 167.08553, Mass diff 0 (0.66 ppm), SMILES C=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18-7H]+, Rule of HR True" -169.06473 48623 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" -170.07251 65606 -171.08031 153728 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" -172.08812 92363 -173.09148 88919 -175.07524 46658 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" -181.06467 33803 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" -183.08032 68826 "Theoretical m/z 183.080449, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CCC, Annotation [C13H18O-7H]+, Rule of HR True" -184.08812 43161 -186.10374 229197 -187.10709 51054 -188.08302 123730 -189.08632 34245 -195.0804 14680 "Theoretical m/z 195.080439, Mass diff 0 (0.2 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)C, Annotation [C14H20O-9H]+, Rule of HR True" -197.09596 67388 "Theoretical m/z 197.096099, Mass diff 0 (0.7 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-5H]+, Rule of HR True" -199.1116 60669 "Theoretical m/z 199.111749, Mass diff 0 (0.75 ppm), SMILES OC=1C=CC2=C(C=1)CCC3CCCCC23, Annotation [C14H18O-3H]+, Rule of HR True" -201.09087 26028 "Theoretical m/z 201.091555, Mass diff 0 (0 ppm), Formula C13H13O2" -209.0115 18221 -211.11166 81835 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-5H]+, Rule of HR True" -212.11998 34647 -213.12729 620781 "Theoretical m/z 213.127389, Mass diff 0 (0.47 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(C), Annotation [C15H20O-3H]+, Rule of HR True" -214.13045 97876 -215.10651 45912 "Theoretical m/z 215.106658, Mass diff 0 (0.69 ppm), SMILES OC=1C=CC2=C(C=1)CCC(C2)CC(C)CO, Annotation [C14H20O2-5H]+, Rule of HR True" -225.12732 19510 "Theoretical m/z 225.127395, Mass diff 0 (0.33 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCCC3(CC), Annotation [C16H22O-5H]+, Rule of HR True" -226.13534 68204 -228.15085 19345 -239.14293 37294 "Theoretical m/z 239.143045, Mass diff 0 (0.48 ppm), SMILES OC=1C=CC2=C(C=1)CCC4C2CCC3CCCC34, Annotation [C17H22O-3H]+, Rule of HR True" -244.14577 51387 -253.15872 48593 "Theoretical m/z 253.15924, Mass diff 0 (0 ppm), Formula C18H21O" -254.16688 65945 -270.16147 51935 -272.17706 1407329 "Theoretical m/z 272.177094, Mass diff 0 (0.13 ppm), SMILES OC=1C=CC2=C(C=1)CCC3C2CCC4(C)(C(O)CCC34), Annotation [C18H24O2]+, Rule of HR False" -273.18039 240543 -274.18369 24790 - -NAME: Progesterone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2892.7 -PRECURSORMZ: 314.22427 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C21H30O2 -INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N -INCHI: -SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 168 -67.0543 4706838 "Theoretical m/z 67.054229, Mass diff 0 (1.06 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -69.03355 1920143 "Theoretical m/z 69.033493, Mass diff 0 (0.83 ppm), SMILES CC(=C)C#[O+], Annotation [C4H5O]+, Rule of HR True" -71.04922 870797 "Theoretical m/z 71.049144, Mass diff 0 (1.06 ppm), SMILES O=C(C)CC, Annotation [C4H8O-H]+, Rule of HR True" -77.03865 9082381 "Theoretical m/z 77.038579, Mass diff 0 (0.92 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" -78.0465 2276272 "Theoretical m/z 78.046404, Mass diff 0 (1.23 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05431 17480260 "Theoretical m/z 79.054229, Mass diff 0 (1.03 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.05766 1872998 -81.06998 6834459 "Theoretical m/z 81.069878, Mass diff 0 (1.26 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07328 673585 -83.08559 1227651 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -84.05705 967224 "Theoretical m/z 84.056969, Mass diff 0 (0.97 ppm), SMILES [H][O+]\C=C(/C)C=C, Annotation [C5H8O-H]+, Rule of HR True" -85.06488 2154674 "Theoretical m/z 85.064792, Mass diff 0 (1.03 ppm), SMILES O=C(C)CCC, Annotation [C5H10O-H]+, Rule of HR True" -89.03869 426212 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" -91.05434 30172472 "Theoretical m/z 91.054227, Mass diff 0 (1.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" -92.05768 3644166 -93.07001 12394172 "Theoretical m/z 93.069877, Mass diff 0 (1.43 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -94.07784 2836142 "Theoretical m/z 94.077702, Mass diff 0 (1.47 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-4H]+, Rule of HR False" -95.08564 9735490 "Theoretical m/z 95.085527, Mass diff 0 (1.19 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -96.05705 4317624 "Theoretical m/z 96.056969, Mass diff 0 (0.84 ppm), SMILES O=C1C=CCCC1, Annotation [C6H8O]+, Rule of HR False" -97.06493 2405049 "Theoretical m/z 97.064789, Mass diff 0 (1.45 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" -99.0806 330719 "Theoretical m/z 99.080444, Mass diff 0 (1.57 ppm), SMILES [OH+]=C1CCCCC1, Annotation [C6H11O]+, Rule of HR True" -103.05436 2280108 "Theoretical m/z 103.054227, Mass diff 0 (1.29 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" -104.06211 972282 "Theoretical m/z 104.06205, Mass diff 0 (0.58 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-8H]+, Rule of HR False" -105.07001 17867894 "Theoretical m/z 105.069875, Mass diff 0 (1.29 ppm), SMILES C=C(CC)C(C)CC, Annotation [C8H16-7H]+, Rule of HR True" -106.07337 2970521 -107.08565 9712474 "Theoretical m/z 107.085525, Mass diff 0 (1.17 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" -108.09342 2278074 "Theoretical m/z 108.09335, Mass diff 0 (0.65 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-4H]+, Rule of HR False" -109.06493 13632199 "Theoretical m/z 109.064792, Mass diff 0 (1.26 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" -110.07274 1689873 "Theoretical m/z 110.072617, Mass diff 0 (1.11 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O]+, Rule of HR False" -111.08051 1319528 "Theoretical m/z 111.080442, Mass diff 0 (0.61 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O+H]+, Rule of HR True" -115.05434 5655394 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06215 1686210 "Theoretical m/z 116.06205, Mass diff 0 (0.87 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" -117.07 9334418 "Theoretical m/z 117.069875, Mass diff 0 (1.07 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" -118.07778 1789934 -119.08566 10475654 "Theoretical m/z 119.08553, Mass diff 0 (1.09 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.09345 3580969 -121.10129 8350776 "Theoretical m/z 121.10118, Mass diff 0 (0.91 ppm), SMILES CCC1CCCCC1(C), Annotation [C9H18-5H]+, Rule of HR True" -122.07272 4354648 "Theoretical m/z 122.072615, Mass diff 0 (0.86 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-2H]+, Rule of HR False" -122.10906 1032203 -123.08056 5443409 "Theoretical m/z 123.08044, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" -124.08839 30894080 "Theoretical m/z 124.088265, Mass diff 0 (1.01 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O]+, Rule of HR False" -125.09177 4542248 -128.06215 4104763 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06999 6252674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.0779 1872756 -131.08568 12466266 "Theoretical m/z 131.08553, Mass diff 0 (1.14 ppm), SMILES C=C1CCCC(C)C1(C)C, Annotation [C10H18-7H]+, Rule of HR True" -132.09349 3601278 "Theoretical m/z 132.093355, Mass diff 0 (1.02 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-6H]+, Rule of HR False" -133.10132 11588746 "Theoretical m/z 133.10118, Mass diff 0 (1.05 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" -134.1091 5955518 "Theoretical m/z 134.109005, Mass diff 0 (0.71 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-4H]+, Rule of HR False" -135.11696 6720575 "Theoretical m/z 135.116821, Mass diff 0 (1.03 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.08841 3704024 "Theoretical m/z 136.088271, Mass diff 0 (1.02 ppm), SMILES O=C(C)C(CC)CCCC, Annotation [C9H17O-5H]+, Rule of HR True" -137.09621 3830869 "Theoretical m/z 137.096094, Mass diff 0 (0.85 ppm), SMILES O=C(C)C1CCCC1(C)(C), Annotation [C9H16O-3H]+, Rule of HR True" -138.104 986821 -141.06995 2812046 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07781 1842119 -143.08563 6137528 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09344 2623429 "Theoretical m/z 144.093345, Mass diff 0 (0.66 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" -145.10129 10397736 "Theoretical m/z 145.10117, Mass diff 0 (0.82 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" -146.10906 3220469 "Theoretical m/z 146.108995, Mass diff 0 (0.44 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-6H]+, Rule of HR False" -147.11691 14317601 "Theoretical m/z 147.11682, Mass diff 0 (0.61 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-5H]+, Rule of HR True" -148.12021 3712501 -149.13255 5008493 "Theoretical m/z 149.13247, Mass diff 0 (0.53 ppm), SMILES CC1CCCC2(C)(CCCC12), Annotation [C11H20-3H]+, Rule of HR True" -150.10403 888246 -152.06197 512629 -153.06999 863573 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" -154.07765 543832 -155.08556 4877182 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09338 1462931 -157.10126 4909689 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" -158.10907 1936286 "Theoretical m/z 158.109001, Mass diff 0 (0.44 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-8H]+, Rule of HR False" -159.11691 8483583 "Theoretical m/z 159.116826, Mass diff 0 (0.53 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" -160.12025 2342230 -161.09619 3247856 "Theoretical m/z 161.096094, Mass diff 0 (0.6 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-3H]+, Rule of HR True" -162.10397 1427393 -163.11175 2354286 "Theoretical m/z 163.111744, Mass diff 0 (0.04 ppm), SMILES O=C2C=C1CCCCC1(C)CC2, Annotation [C11H16O-H]+, Rule of HR True" -165.06993 643148 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" -167.08556 776990 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" -168.09316 468822 -169.10124 3181799 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -170.10907 1264079 -171.1169 5111482 "Theoretical m/z 171.116826, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" -172.12471 4345068 -173.13257 11346660 "Theoretical m/z 173.132476, Mass diff 0 (0.54 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" -174.10396 3766609 -175.11174 2557527 "Theoretical m/z 175.111749, Mass diff 0 (0.05 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" -176.11954 1153921 "Theoretical m/z 176.119572, Mass diff 0 (0.18 ppm), SMILES O=C(C)C(CCCCCC)C(C)C, Annotation [C12H23O-7H]+, Rule of HR True" -177.12738 1241740 "Theoretical m/z 177.127389, Mass diff 0 (0.05 ppm), SMILES O=C(C)C1CCC2CCCCC12(C), Annotation [C12H20O-3H]+, Rule of HR True" -178.1353 483037 -181.10121 812935 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" -182.10899 453155 -183.11693 3345987 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" -184.12474 1531015 -185.13254 5685228 "Theoretical m/z 185.132481, Mass diff 0 (0.32 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" -186.14041 2056560 -187.14819 9190062 "Theoretical m/z 187.148131, Mass diff 0 (0.31 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-5H]+, Rule of HR True" -188.15154 2569452 -189.12743 1523168 "Theoretical m/z 189.127389, Mass diff 0 (0.22 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" -190.13528 5287614 -191.14308 21571112 "Theoretical m/z 191.143045, Mass diff 0 (0.18 ppm), SMILES O=C(C)C1CCC2C(C)CCCC12(C), Annotation [C13H22O-3H]+, Rule of HR True" -192.14642 2898046 -193.10144 413053 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" -195.11685 659974 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -196.12494 464037 -197.13254 3113478 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" -198.14038 1261766 -199.14821 2891552 "Theoretical m/z 199.148122, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-7H]+, Rule of HR True" -200.15601 1487700 -201.1639 4265708 "Theoretical m/z 201.163772, Mass diff 0 (0.64 ppm), SMILES C=C1CCC2C(CC)C(C)CCC2(C1C), Annotation [C15H26-5H]+, Rule of HR True" -202.17169 1631623 -203.14302 457063 "Theoretical m/z 203.143045, Mass diff 0 (0.12 ppm), SMILES O=CC=C1CCC2CC(C)CCC2(C1C), Annotation [C14H22O-3H]+, Rule of HR True" -207.117 585761 "Theoretical m/z 207.117375, Mass diff 0 (0 ppm), Formula C16H15" -209.13261 892196 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -210.14044 527375 -211.14825 11012962 "Theoretical m/z 211.148132, Mass diff 0 (0.56 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -212.15155 2466447 -213.1639 3682189 "Theoretical m/z 213.163773, Mass diff 0 (0.6 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.17177 1783062 -215.14323 2625698 "Theoretical m/z 215.143045, Mass diff 0 (0.86 ppm), SMILES O=C2C=C1CCC3CC(C)CCC3(C1CC2), Annotation [C15H22O-3H]+, Rule of HR True" -216.1512 1318209 -221.13263 338782 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" -223.14827 1001033 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" -225.16391 4152523 "Theoretical m/z 225.164326, Mass diff 0 (0 ppm), Formula C17H21" -226.1722 2069912 -227.17972 5423840 "Theoretical m/z 227.179427, Mass diff 0 (1.29 ppm), SMILES C=C3CCC1C(CCC2(C)(CCCC12))C3(C)C, Annotation [C17H28-5H]+, Rule of HR True" -228.18791 2914893 -229.15888 32360466 "Theoretical m/z 229.158685, Mass diff 0 (0.85 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-3H]+, Rule of HR True" -230.16203 6384102 -231.1749 1289341 "Theoretical m/z 231.174335, Mass diff 0.001 (2.44 ppm), SMILES O=C3C=C2CCC1CC(C)CCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" -232.18314 332775 -237.16412 482606 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" -238.172 1003913 -239.17972 4289875 "Theoretical m/z 239.179976, Mass diff 0 (0 ppm), Formula C18H23" -240.18282 790788 -241.15898 818792 "Theoretical m/z 241.158696, Mass diff 0 (1.18 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-7H]+, Rule of HR True" -243.17453 1942474 "Theoretical m/z 243.174346, Mass diff 0 (0.76 ppm), SMILES O=CC=C2CCC1C(CC)C(C)CCC1C2(C)C, Annotation [C17H28O-5H]+, Rule of HR True" -244.18245 6361220 -245.18564 1031445 -249.16392 573775 "Theoretical m/z 249.164326, Mass diff 0 (0 ppm), Formula C19H21" -251.17975 407893 "Theoretical m/z 251.179976, Mass diff 0 (0 ppm), Formula C19H23" -252.18788 671025 -253.19528 4724411 "Theoretical m/z 253.195084, Mass diff 0 (0.78 ppm), SMILES CC12CCC3C(CC=C4C=CCCC34C)C1CC=[C+]2, Annotation [C19H25]+, Rule of HR True" -254.20363 4511072 -255.20648 1121372 -256.18237 1013544 -257.19034 3573622 "Theoretical m/z 257.190002, Mass diff 0 (1.31 ppm), SMILES CC12CCC3C(CCC4C=[C+]CCC34)C1CCC2=O, Annotation [C18H25O]+, Rule of HR True" -258.19263 594380 -263.17984 1236644 "Theoretical m/z 263.179976, Mass diff 0 (0 ppm), Formula C20H23" -267.17474 902087 "Theoretical m/z 267.17489, Mass diff 0 (0 ppm), Formula C19H23O" -269.19067 342232 "Theoretical m/z 269.190002, Mass diff 0.001 (2.48 ppm), SMILES O=CC1CCC2C3CCC(=C)C(C)(CC)C3(CCC12(C)), Annotation [C19H30O-5H]+, Rule of HR True" -270.19833 656479 -271.20621 2697450 "Theoretical m/z 271.205646, Mass diff 0.001 (2.08 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(CCCC12))C3(C)CC4, Annotation [C19H28O-H]+, Rule of HR True" -272.21378 25275140 -273.21713 5337242 -274.22037 493519 -278.20316 723267 -281.19022 3078032 "Theoretical m/z 281.19054, Mass diff 0 (0 ppm), Formula C20H25O" -282.19333 636564 -285.18503 445716 "Theoretical m/z 285.1849, Mass diff 0 (0.46 ppm), SMILES O=CC=C3CCC1C(CCC2(C)(C(C=O)CCC12))C3(C)C, Annotation [C19H28O2-3H]+, Rule of HR True" -286.19318 505550 -296.21365 3914332 -297.21619 834583 -299.20071 17845166 "Theoretical m/z 299.20055, Mass diff 0 (0.54 ppm), SMILES O=CC2CCC3C4CCC1=CC(=O)CCC1(C)C4(CCC23(C)), Annotation [C20H28O2-H]+, Rule of HR True" -300.20407 3927878 -301.20691 386280 -314.22427 14435122 "Theoretical m/z 314.22403, Mass diff 0 (0.76 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(C(=O)C)CCC12))C3(C)CC4, Annotation [C21H30O2]+, Rule of HR False" -315.22732 3171411 -316.23056 354527 -447.34674 509682 - -NAME: Testosterone -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2733 -PRECURSORMZ: 288.20841 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C19H28O2 -INCHIKEY: MUMGGOZAMZWBJJ-DYKIIFRCSA-N -INCHI: -SMILES: CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 130 -67.05424 425856 "Theoretical m/z 67.054229, Mass diff 0 (0.17 ppm), SMILES CCCCC, Annotation [C5H12-5H]+, Rule of HR True" -68.05758 32423 -69.06989 40720 "Theoretical m/z 69.069879, Mass diff 0 (0.16 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" -77.0386 701107 "Theoretical m/z 77.038579, Mass diff 0 (0.28 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" -78.04644 206546 "Theoretical m/z 78.046404, Mass diff 0 (0.46 ppm), SMILES CC1CCCC1, Annotation [C6H12-6H]+, Rule of HR False" -79.05425 1677740 "Theoretical m/z 79.054229, Mass diff 0 (0.27 ppm), SMILES CC1CCCC1, Annotation [C6H12-5H]+, Rule of HR True" -80.06205 212420 "Theoretical m/z 80.062054, Mass diff 0 (0.05 ppm), SMILES CC1CCCC1, Annotation [C6H12-4H]+, Rule of HR False" -81.06992 591913 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" -82.07324 87864 -83.08553 132100 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES CC1CCCC1, Annotation [C6H12-H]+, Rule of HR True" -91.05427 2712295 "Theoretical m/z 91.054227, Mass diff 0 (0.48 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" -92.05762 347222 -93.06994 1165998 "Theoretical m/z 93.069877, Mass diff 0 (0.68 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-5H]+, Rule of HR True" -94.07777 348187 "Theoretical m/z 94.077704, Mass diff 0 (0.7 ppm), SMILES C(C)CCCCC, Annotation [C7H15-5H]+, Rule of HR True" -95.08556 843191 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-3H]+, Rule of HR True" -96.05698 438830 "Theoretical m/z 96.056965, Mass diff 0 (0.16 ppm), SMILES OC1CCCC1(C), Annotation [C6H12O-4H]+, Rule of HR False" -97.10123 225039 "Theoretical m/z 97.101177, Mass diff 0 (0.55 ppm), SMILES CC1(C)(CCCC1), Annotation [C7H14-H]+, Rule of HR True" -103.05426 164013 "Theoretical m/z 103.054227, Mass diff 0 (0.32 ppm), SMILES C=C1CCCCC1C, Annotation [C8H14-7H]+, Rule of HR True" -104.06209 107889 "Theoretical m/z 104.062052, Mass diff 0 (0.36 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-9H]+, Rule of HR True" -105.06992 1641197 "Theoretical m/z 105.069875, Mass diff 0 (0.43 ppm), SMILES CC1CCCCC1(C), Annotation [C8H16-7H]+, Rule of HR True" -106.07773 362834 "Theoretical m/z 106.077702, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-7H]+, Rule of HR True" -107.04917 231952 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" -107.08556 791873 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-5H]+, Rule of HR True" -108.09338 226494 "Theoretical m/z 108.093352, Mass diff 0 (0.26 ppm), SMILES C(CC)CCCCC, Annotation [C8H17-5H]+, Rule of HR True" -109.06484 1377189 "Theoretical m/z 109.064792, Mass diff 0 (0.44 ppm), SMILES O=C1C=CC(C)CC1, Annotation [C7H10O-H]+, Rule of HR True" -110.07266 295897 "Theoretical m/z 110.072616, Mass diff 0 (0.4 ppm), SMILES OC(CC)CCCC, Annotation [C7H15O-5H]+, Rule of HR True" -111.11686 89809 "Theoretical m/z 111.116825, Mass diff 0 (0.32 ppm), SMILES CCC1(C)(CCCC1), Annotation [C8H16-H]+, Rule of HR True" -115.05426 293808 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" -116.06208 54416 "Theoretical m/z 116.06205, Mass diff 0 (0.26 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-8H]+, Rule of HR False" -117.0699 705440 "Theoretical m/z 117.069875, Mass diff 0 (0.22 ppm), SMILES C=C1CCCCC1(C)C, Annotation [C9H16-7H]+, Rule of HR True" -118.07771 180876 -119.08557 1042378 "Theoretical m/z 119.08553, Mass diff 0 (0.34 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-7H]+, Rule of HR True" -120.09339 283969 -121.10119 622111 "Theoretical m/z 121.10118, Mass diff 0 (0.08 ppm), SMILES CC1CCCC(C)C1(C), Annotation [C9H18-5H]+, Rule of HR True" -122.07263 346341 "Theoretical m/z 122.072621, Mass diff 0 (0.07 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-7H]+, Rule of HR True" -123.08047 632087 "Theoretical m/z 123.08044, Mass diff 0 (0.24 ppm), SMILES O=C1C=C(C)C(C)CC1, Annotation [C8H12O-H]+, Rule of HR True" -124.0883 3096347 "Theoretical m/z 124.088271, Mass diff 0 (0.23 ppm), SMILES OC(CC)CCCCC, Annotation [C8H17O-5H]+, Rule of HR True" -125.09164 287870 -128.06206 220792 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" -129.06988 580911 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" -130.07767 146160 -131.08559 960647 "Theoretical m/z 131.08553, Mass diff 0 (0.46 ppm), SMILES C=C1CCCC(CC)C1C, Annotation [C10H18-7H]+, Rule of HR True" -132.09337 265447 "Theoretical m/z 132.093348, Mass diff 0 (0.17 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-9H]+, Rule of HR True" -133.10121 554432 "Theoretical m/z 133.10118, Mass diff 0 (0.22 ppm), SMILES CC12(CCCCC2(CCC1)), Annotation [C10H18-5H]+, Rule of HR True" -134.10901 403802 "Theoretical m/z 134.108998, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)C, Annotation [C10H21-7H]+, Rule of HR True" -135.11685 343774 "Theoretical m/z 135.116821, Mass diff 0 (0.21 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" -136.1247 198902 -137.0961 277512 "Theoretical m/z 137.096088, Mass diff 0 (0.09 ppm), SMILES O=C1C=C(CC)C(C)CC1, Annotation [C9H14O-H]+, Rule of HR True" -138.1039 57211 -141.06987 131615 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" -142.07773 123164 -143.08554 501343 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" -144.09331 66154 "Theoretical m/z 144.093345, Mass diff 0 (0.24 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-8H]+, Rule of HR False" -145.10117 268116 "Theoretical m/z 145.10117, Mass diff 0 (0 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-7H]+, Rule of HR True" -146.10899 254486 "Theoretical m/z 146.109004, Mass diff 0 (0.09 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-9H]+, Rule of HR True" -147.0804 95276 "Theoretical m/z 147.080438, Mass diff 0 (0.26 ppm), SMILES O=C2C=C1CCCCC1CC2, Annotation [C10H14O-3H]+, Rule of HR True" -147.11679 1285762 "Theoretical m/z 147.11682, Mass diff 0 (0.21 ppm), SMILES C=C1CCCC(CC)C1(C)C, Annotation [C11H20-5H]+, Rule of HR True" -148.12456 421900 "Theoretical m/z 148.124654, Mass diff 0 (0.63 ppm), SMILES C(CCC)CCCC(C)CC, Annotation [C11H23-7H]+, Rule of HR True" -149.09608 321248 "Theoretical m/z 149.096099, Mass diff 0 (0.13 ppm), SMILES OC1CCC2C(C)CCCC12, Annotation [C10H18O-5H]+, Rule of HR True" -150.10381 153636 -151.11175 129271 "Theoretical m/z 151.111749, Mass diff 0 (0.01 ppm), SMILES OC1CCC2CCCCC12(C), Annotation [C10H18O-3H]+, Rule of HR True" -152.062 37808 -155.08546 103204 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" -156.09323 64215 -158.07256 141873 -159.11679 250012 "Theoretical m/z 159.116826, Mass diff 0 (0.23 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-7H]+, Rule of HR True" -160.08816 145963 -161.13245 257830 "Theoretical m/z 161.132476, Mass diff 0 (0.16 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-5H]+, Rule of HR True" -162.10376 195492 -163.14809 122973 "Theoretical m/z 163.148126, Mass diff 0 (0.22 ppm), SMILES C=C1CCCC(CC)C1(C)CC, Annotation [C12H22-3H]+, Rule of HR True" -164.11951 206339 -165.12733 237526 "Theoretical m/z 165.127389, Mass diff 0 (0.36 ppm), SMILES OC1CCC2C(C)CCCC12(C), Annotation [C11H20O-3H]+, Rule of HR True" -169.10114 92813 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" -171.11676 144863 "Theoretical m/z 171.116826, Mass diff 0 (0.38 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-7H]+, Rule of HR True" -172.08818 132181 -173.1324 250167 "Theoretical m/z 173.132476, Mass diff 0 (0.44 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-5H]+, Rule of HR True" -174.10378 253404 -175.11162 210353 "Theoretical m/z 175.111749, Mass diff 0 (0.74 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-3H]+, Rule of HR True" -176.11943 88738 "Theoretical m/z 176.119574, Mass diff 0 (0.82 ppm), SMILES O=C2C=C1CCCC(C)C1(C)CC2, Annotation [C12H18O-2H]+, Rule of HR False" -177.1637 38439 "Theoretical m/z 177.163776, Mass diff 0 (0.43 ppm), SMILES C=C1CCC2CC(C)CCC2(C1C), Annotation [C13H22-H]+, Rule of HR True" -183.11676 46215 "Theoretical m/z 183.116831, Mass diff 0 (0.39 ppm), SMILES C=C1CCC(CC1C)C2CCCC2(C), Annotation [C14H24-9H]+, Rule of HR True" -185.13243 817797 "Theoretical m/z 185.132481, Mass diff 0 (0.28 ppm), SMILES C=C2CCC1CC(C)CCC1C2(C)C, Annotation [C14H24-7H]+, Rule of HR True" -187.14806 422332 "Theoretical m/z 187.148122, Mass diff 0 (0.33 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-7H]+, Rule of HR True" -188.1559 151252 "Theoretical m/z 188.155947, Mass diff 0 (0.25 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-6H]+, Rule of HR False" -189.12735 68862 "Theoretical m/z 189.127389, Mass diff 0 (0.21 ppm), SMILES O=C2C=C1CCCC(CC)C1(C)CC2, Annotation [C13H20O-3H]+, Rule of HR True" -189.16364 163919 "Theoretical m/z 189.163772, Mass diff 0 (0.7 ppm), SMILES CC2CCC1C(CCCC1(C)(C))C2(C), Annotation [C14H26-5H]+, Rule of HR True" -190.13504 97146 -195.11685 57370 "Theoretical m/z 195.117375, Mass diff 0 (0 ppm), Formula C15H15" -197.13249 50230 "Theoretical m/z 197.132481, Mass diff 0 (0.04 ppm), SMILES C=C3CCC2C(CCC1CCCC12)C3C, Annotation [C15H24-7H]+, Rule of HR True" -199.14803 221936 "Theoretical m/z 199.148122, Mass diff 0 (0.46 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-7H]+, Rule of HR True" -200.15579 108028 -201.16364 216321 "Theoretical m/z 201.163772, Mass diff 0 (0.65 ppm), SMILES C=C2CCC1C(C)C(C)CCC1C2(C)C, Annotation [C15H26-5H]+, Rule of HR True" -202.17162 208618 -203.14304 1200123 "Theoretical m/z 203.143035, Mass diff 0 (0.02 ppm), SMILES OC3CCC2C3(CCC1C(C)CCCC12), Annotation [C14H24O-5H]+, Rule of HR True" -204.14627 283454 -206.16646 32118 -209.13243 45976 "Theoretical m/z 209.133026, Mass diff 0 (0 ppm), Formula C16H17" -211.14809 272618 "Theoretical m/z 211.148132, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" -212.15134 57168 -213.16373 355360 "Theoretical m/z 213.163773, Mass diff 0 (-0.2 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)CC2)C=C1, Annotation [C16H21]+, Rule of HR True" -214.16698 92310 -215.143 60304 "Theoretical m/z 215.143035, Mass diff 0 (0.16 ppm), SMILES OC3CCC2C3(CCC1C(C(=C)CCC12)C), Annotation [C15H24O-5H]+, Rule of HR True" -216.15102 55312 -217.15874 113508 "Theoretical m/z 217.158691, Mass diff 0 (0.23 ppm), SMILES OC3CCC2C3(CCC1C2(CCCC1(C)(C))), Annotation [C15H26O-5H]+, Rule of HR True" -218.16704 51076 -226.17177 37673 -227.1797 204277 "Theoretical m/z 227.179433, Mass diff 0 (1.18 ppm), SMILES C=C2CCC1C(CC)C(C)CCC1C2(C)CC, Annotation [C17H30-7H]+, Rule of HR True" -228.1873 842856 -229.1588 359919 "Theoretical m/z 229.158691, Mass diff 0 (0.48 ppm), SMILES OC3CCC2C3(CCC1C2(CCC(=C)C1(C)(C))), Annotation [C16H26O-5H]+, Rule of HR True" -230.16186 41138 -231.17433 428563 "Theoretical m/z 231.174335, Mass diff 0 (0.02 ppm), SMILES O=C3C=C2CCC1C(C)CCCC1C2(C)CC3, Annotation [C16H24O-H]+, Rule of HR True" -232.17703 61957 -237.16373 184777 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" -238.16693 38109 -241.15854 66162 "Theoretical m/z 241.158691, Mass diff 0 (0.62 ppm), SMILES O=C3C=C2CCC1C(CC)CCCC1C2(C)CC3, Annotation [C17H26O-5H]+, Rule of HR True" -242.16649 51489 -245.19052 102650 "Theoretical m/z 245.189996, Mass diff 0.001 (2.14 ppm), SMILES OC1CCC2C3CCC(=C)C(C)(C)C3(CCC12(C)), Annotation [C17H28O-3H]+, Rule of HR True" -246.19786 1126362 -247.2011 212107 -252.18724 143505 -255.17436 288345 "Theoretical m/z 255.174341, Mass diff 0 (0.08 ppm), SMILES O=C3C=C2CCC1C4CCCC4(CCC1C2(C)CC3), Annotation [C18H26O-3H]+, Rule of HR True" -256.17764 54890 -259.16943 50245 "Theoretical m/z 259.169244, Mass diff 0 (0.72 ppm), SMILES O=C3C=C2CCC1C(C)C(CO)CCC1C2(C)CC3, Annotation [C17H26O2-3H]+, Rule of HR True" -260.17758 70396 -270.19791 397018 -271.20062 89701 -273.18549 199263 "Theoretical m/z 273.184894, Mass diff 0.001 (2.18 ppm), SMILES O=C3C=C2CCC1C4CCC(O)C4(CCC1C2(C)CC3), Annotation [C18H26O2-H]+, Rule of HR True" -274.18863 88305 -288.20841 1123316 "Theoretical m/z 288.208375, Mass diff 0 (0.12 ppm), SMILES O=C4C=C3CCC1C(CCC2(C)(C(O)CCC12))C3(C)CC4, Annotation [C19H28O2]+, Rule of HR False" -289.21173 220898 - -