Mercurial > repos > recetox > matchms_networking

diff test-data/convert/ms_lima_output.msp @ 25:131baa30af82 draft default tip

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:01:47 +0000
parents 9982b85ff4e7
children
line wrap: on
line diff
--- a/test-data/convert/ms_lima_output.msp	Thu Nov 14 15:14:06 2024 +0000
+++ b/test-data/convert/ms_lima_output.msp	Mon Jun 30 13:01:47 2025 +0000
@@ -1,7 +1,7 @@
+NAME: Acephate
 FORMULA: C4H10NO3PS
 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
 SMILES: COP(=O)(N=C(O)C)SC
-NAME: Acephate
 RETENTIONTIME: 1.232997
 PRECURSORMZ: 184.0194
 PRECURSORTYPE: [M+H]+
@@ -24,10 +24,10 @@
 147.94205 1750.0
 173.5094 2353.0
 
+NAME: Carbaryl
 FORMULA: C12H11NO2
 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1cccc2)O
-NAME: Carbaryl
 RETENTIONTIME: 5.259445
 PRECURSORMZ: 202.0863
 PRECURSORTYPE: [M+H]+
@@ -35,10 +35,10 @@
 NUM PEAKS: 1
 145.06491 1326147.0
 
+NAME: Dicrotophos
 FORMULA: C8H16NO5P
 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
-NAME: Dicrotophos
 RETENTIONTIME: 2.025499
 PRECURSORMZ: 238.0844
 PRECURSORTYPE: [M+H]+
@@ -50,10 +50,10 @@
 193.02605 7897744.0
 238.08437 2973124.0
 
+NAME: Dimethoate
 FORMULA: C5H12NO3PS2
 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=S)(OC)OC)O
-NAME: Dimethoate
 RETENTIONTIME: 2.866696
 PRECURSORMZ: 230.0072
 PRECURSORTYPE: [M+H]+
@@ -68,10 +68,10 @@
 198.96501 5415933.0
 230.00722 497851.0
 
+NAME: Dimethomorph
 FORMULA: C21H22NO4Cl
 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
-NAME: Dimethomorph
 RETENTIONTIME: 7.060486
 PRECURSORMZ: 388.1316
 PRECURSORTYPE: [M+H]+
@@ -100,10 +100,10 @@
 286.03912 483547.0
 301.06311 4060551.0
 
+NAME: Methamidophos
 FORMULA: C2H8NO2PS
 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
 SMILES: COP(=O)(SC)N
-NAME: Methamidophos
 RETENTIONTIME: 1.153307
 PRECURSORMZ: 142.0089
 PRECURSORTYPE: [M+H]+
@@ -114,10 +114,10 @@
 112.01607 2867923.0
 127.99321 75837.0
 
+NAME: Mevinphos
 FORMULA: C7H13O6P
 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
-NAME: Mevinphos
 RETENTIONTIME: 2.876307
 PRECURSORMZ: 225.0525
 PRECURSORTYPE: [M+H]+
@@ -128,10 +128,10 @@
 193.02605 1150190.0
 225.05209 101872.0
 
+NAME: Omethoate
 FORMULA: C5H12NO4PS
 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
 SMILES: CN=C(CSP(=O)(OC)OC)O
-NAME: Omethoate
 RETENTIONTIME: 1.33423
 PRECURSORMZ: 214.0303
 PRECURSORTYPE: [M+H]+
@@ -143,10 +143,10 @@
 128.97701 47970.0
 142.99275 4310988.0
 
+NAME: Temephos
 FORMULA: C16H20O6P2S3
 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
-NAME: Temephos
 RETENTIONTIME: 7.736881
 PRECURSORMZ: 466.9978
 PRECURSORTYPE: [M+H]+
@@ -197,10 +197,10 @@
 357.03922 75786.0
 387.9765 125383.0
 
+NAME: Trichlorfon
 FORMULA: C4H8O4Cl3P
 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
-NAME: Trichlorfon
 RETENTIONTIME: 2.242985
 PRECURSORMZ: 256.9308
 PRECURSORTYPE: [M+H]+
@@ -211,10 +211,10 @@
 112.99994 32292.0
 127.01563 3150219.0
 
+NAME: Vamidothion
 FORMULA: C8H18NO4PS2
 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
-NAME: Vamidothion
 RETENTIONTIME: 2.914602
 PRECURSORMZ: 288.0491
 PRECURSORTYPE: [M+H]+
@@ -224,10 +224,10 @@
 146.06366 10321336.0
 288.04907 1456244.0
 
+NAME: Aldicarb sulfone
 FORMULA: C7H14N2O4S
 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
-NAME: Aldicarb sulfone
 RETENTIONTIME: 1.483623
 PRECURSORMZ: 223.075
 PRECURSORTYPE: [M+H]+
@@ -243,10 +243,10 @@
 223.06381 99297.0
 223.07454 90546.0
 
+NAME: Benfuracarb
 FORMULA: C20H30N2O5S
 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
-NAME: Benfuracarb
 RETENTIONTIME: 7.163228
 PRECURSORMZ: 411.1956
 PRECURSORTYPE: [M+H]+
@@ -275,10 +275,10 @@
 177.03709 172641.0
 195.04765 2265269.0
 
+NAME: Butoxycarboxim
 FORMULA: C7H14N2O4S
 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
-NAME: Butoxycarboxim
 RETENTIONTIME: 1.483623
 PRECURSORMZ: 223.075
 PRECURSORTYPE: [M+H]+
@@ -294,10 +294,10 @@
 223.06381 99297.0
 223.07454 90546.0
 
+NAME: Furathiocarb
 FORMULA: C18H26N2O5S
 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
-NAME: Furathiocarb
 RETENTIONTIME: 7.19165
 PRECURSORMZ: 383.1642
 PRECURSORTYPE: [M+H]+
@@ -353,10 +353,10 @@
 180.02414 213051.0
 195.04765 11849349.0
 
+NAME: Methabenzthiazuron
 FORMULA: C10H11N3OS
 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
-NAME: Methabenzthiazuron
 RETENTIONTIME: 6.711947
 PRECURSORMZ: 222.0702
 PRECURSORTYPE: [M+H]+
@@ -371,10 +371,10 @@
 163.03316 152108.0
 165.04836 9598566.0
 
+NAME: Tebuthiuron
 FORMULA: C9H16N4OS
 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
-NAME: Tebuthiuron
 RETENTIONTIME: 4.241355
 PRECURSORMZ: 229.1121
 PRECURSORTYPE: [M+H]+
@@ -390,10 +390,10 @@
 157.06721 6762498.0
 172.09081 12592908.0
 
+NAME: Thidiazuron
 FORMULA: C9H8N4OS
 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1cnns1
-NAME: Thidiazuron
 RETENTIONTIME: 4.909884
 PRECURSORMZ: 221.0497
 PRECURSORTYPE: [M+H]+
@@ -407,10 +407,10 @@
 120.04464 76344.0
 127.99126 615346.0
 
+NAME: Ethiofencarb
 FORMULA: C11H15NO2S
 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
 SMILES: CCSCc1ccccc1OC(=NC)O
-NAME: Ethiofencarb
 RETENTIONTIME: 5.074083
 PRECURSORMZ: 226.09
 PRECURSORTYPE: [M+H]+
@@ -423,10 +423,10 @@
 134.0966 5759.0
 147.93529 2678.0
 
+NAME: Methiocarb
 FORMULA: C11H15NO2S
 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
-NAME: Methiocarb
 RETENTIONTIME: 6.352629
 PRECURSORMZ: 226.0899
 PRECURSORTYPE: [M+H]+
@@ -437,10 +437,10 @@
 169.06853 4882474.0
 226.08951 145633.0
 
+NAME: Carbofuran
 FORMULA: C12H15NO3
 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
-NAME: Carbofuran
 RETENTIONTIME: 4.14677
 PRECURSORMZ: 222.1128
 PRECURSORTYPE: [M+H]+
@@ -457,10 +457,10 @@
 137.05997 448261.0
 147.08089 104307.0
 
+NAME: Chloroxuron
 FORMULA: C15H15N2O2Cl
 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
-NAME: Chloroxuron
 RETENTIONTIME: 6.824893
 PRECURSORMZ: 291.09
 PRECURSORTYPE: [M+H]+
@@ -501,10 +501,10 @@
 246.03224 40845.0
 249.18484 96150.0
 
+NAME: Chlortoluron
 FORMULA: C10H13N2OCl
 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
-NAME: Chlortoluron
 RETENTIONTIME: 5.193264
 PRECURSORMZ: 213.0795
 PRECURSORTYPE: [M+H]+
@@ -525,10 +525,10 @@
 153.02165 91587.0
 168.02145 83345.0
 
+NAME: Cycluron
 FORMULA: C11H22N2O
 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
 SMILES: CN(C(=NC1CCCCCCC1)O)C
-NAME: Cycluron
 RETENTIONTIME: 5.00998
 PRECURSORMZ: 199.1809
 PRECURSORTYPE: [M+H]+
@@ -539,10 +539,10 @@
 147.92079 14411.0
 147.93768 15209.0
 
+NAME: Diethofencarb
 FORMULA: C14H21NO4
 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
-NAME: Diethofencarb
 RETENTIONTIME: 6.124817
 PRECURSORMZ: 268.1547
 PRECURSORTYPE: [M+H]+
@@ -556,10 +556,10 @@
 226.10776 6612320.0
 268.15411 115526.0
 
+NAME: Diflubenzuron
 FORMULA: C14H9N2O2ClF2
 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
-NAME: Diflubenzuron
 RETENTIONTIME: 6.959446
 PRECURSORMZ: 311.0396
 PRECURSORTYPE: [M+H]+
@@ -569,10 +569,10 @@
 158.04167 9035608.0
 311.03952 2283440.0
 
+NAME: Diuron
 FORMULA: C9H10N2OCl2
 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
-NAME: Diuron
 RETENTIONTIME: 5.711479
 PRECURSORMZ: 233.0248
 PRECURSORTYPE: [M+H]+
@@ -587,10 +587,10 @@
 172.96721 73012.0
 187.96654 38425.0
 
+NAME: Dioxacarb
 FORMULA: C11H13NO4
 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
-NAME: Dioxacarb
 RETENTIONTIME: 2.808769
 PRECURSORMZ: 224.092
 PRECURSORTYPE: [M+H]+
@@ -603,10 +603,10 @@
 208.95668 21966.0
 224.12801 18664.0
 
+NAME: Bendiocarb
 FORMULA: C11H13NO4
 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
-NAME: Bendiocarb
 RETENTIONTIME: 4.036841
 PRECURSORMZ: 224.092
 PRECURSORTYPE: [M+H]+
@@ -617,10 +617,10 @@
 224.092 50305.0
 224.12801 22894.0
 
+NAME: Fenobucarb
 FORMULA: C12H17NO2
 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
 SMILES: CCC(c1ccccc1OC(=NC)O)C
-NAME: Fenobucarb
 RETENTIONTIME: 5.279047
 PRECURSORMZ: 208.1339
 PRECURSORTYPE: [M+H]+
@@ -632,10 +632,10 @@
 208.13309 261671.0
 208.15242 67196.0
 
+NAME: Flufenoxuron
 FORMULA: C21H11N2O3ClF6
 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
-NAME: Flufenoxuron
 RETENTIONTIME: 7.258582
 PRECURSORMZ: 489.044
 PRECURSORTYPE: [M+H]+
@@ -651,10 +651,10 @@
 407.68225 401379.0
 409.68002 103253.0
 
+NAME: Fluometuron
 FORMULA: C10H11N2OF3
 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
-NAME: Fluometuron
 RETENTIONTIME: 4.295248
 PRECURSORMZ: 233.0903
 PRECURSORTYPE: [M+H]+
@@ -675,10 +675,10 @@
 188.03226 109696.0
 192.06305 82452.0
 
+NAME: Forchlorfenuron
 FORMULA: C12H10N3OCl
 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
-NAME: Forchlorfenuron
 RETENTIONTIME: 6.068144
 PRECURSORMZ: 248.0593
 PRECURSORTYPE: [M+H]+
@@ -691,10 +691,10 @@
 137.03458 1954463.0
 155.00107 2962225.0
 
+NAME: 3-Hydroxycarbofuran
 FORMULA: C12H15NO4
 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
-NAME: 3-Hydroxycarbofuran
 RETENTIONTIME: 2.534817
 PRECURSORMZ: 238.1075
 PRECURSORTYPE: [M+H]+
@@ -708,10 +708,10 @@
 220.09669 446913.0
 238.10802 398788.0
 
+NAME: Indoxacarb
 FORMULA: C22H17N3O7ClF3
 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
-NAME: Indoxacarb
 RETENTIONTIME: 7.23968
 PRECURSORMZ: 528.0795
 PRECURSORTYPE: [M+H]+
@@ -756,10 +756,10 @@
 219.03232 457473.0
 223.01553 87858.0
 
+NAME: Iprovalicarb
 FORMULA: C18H28N2O3
 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
-NAME: Iprovalicarb
 RETENTIONTIME: 6.291288
 PRECURSORMZ: 321.218
 PRECURSORTYPE: [M+H]+
@@ -775,10 +775,10 @@
 203.13902 3619220.0
 321.21719 658523.0
 
+NAME: Isoproturon
 FORMULA: C12H18N2O
 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
-NAME: Isoproturon
 RETENTIONTIME: 4.953308
 PRECURSORMZ: 207.1494
 PRECURSORTYPE: [M+H]+
@@ -812,10 +812,10 @@
 162.09142 42617.0
 165.10242 74899.0
 
+NAME: Linuron
 FORMULA: C9H10N2O2Cl2
 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
-NAME: Linuron
 RETENTIONTIME: 6.428301
 PRECURSORMZ: 249.0202
 PRECURSORTYPE: [M+H]+
@@ -839,10 +839,10 @@
 182.02429 570846.0
 216.99352 182540.0
 
+NAME: Metobromuron
 FORMULA: C9H11N2O2Br
 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
-NAME: Metobromuron
 RETENTIONTIME: 5.555997
 PRECURSORMZ: 259.0081
 PRECURSORTYPE: [M+H]+
@@ -864,10 +864,10 @@
 183.97557 70285.0
 226.98169 352678.0
 
+NAME: Monolinuron
 FORMULA: C9H11N2O2Cl
 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
-NAME: Monolinuron
 RETENTIONTIME: 5.086284
 PRECURSORMZ: 215.0587
 PRECURSORTYPE: [M+H]+
@@ -890,10 +890,10 @@
 148.06332 1071865.0
 183.03224 448058.0
 
+NAME: Fenoxycarb
 FORMULA: C17H19NO4
 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
-NAME: Fenoxycarb
 RETENTIONTIME: 7.007411
 PRECURSORMZ: 302.1392
 PRECURSORTYPE: [M+H]+
@@ -904,10 +904,10 @@
 256.09756 3714539.0
 302.13986 4154405.0
 
+NAME: Fenuron
 FORMULA: C9H12N2O
 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
 SMILES: CN(C(=Nc1ccccc1)O)C
-NAME: Fenuron
 RETENTIONTIME: 2.603287
 PRECURSORMZ: 165.1026
 PRECURSORTYPE: [M+H]+
@@ -922,10 +922,10 @@
 105.04477 391134.0
 120.04464 89335.0
 
+NAME: Isoprocarb
 FORMULA: C11H15NO2
 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1C(C)C)O
-NAME: Isoprocarb
 RETENTIONTIME: 4.552796
 PRECURSORMZ: 194.1181
 PRECURSORTYPE: [M+H]+
@@ -936,10 +936,10 @@
 152.07103 658146.0
 194.11743 393850.0
 
+NAME: Pyraclostrobin
 FORMULA: C19H18N3O4Cl
 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
-NAME: Pyraclostrobin
 RETENTIONTIME: 7.421628
 PRECURSORMZ: 388.107
 PRECURSORTYPE: [M+H]+
@@ -957,10 +957,10 @@
 357.08807 317478.0
 388.10776 6476718.0
 
+NAME: Siduron_1
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
-NAME: Siduron_1
 RETENTIONTIME: 5.922128
 PRECURSORMZ: 233.1652
 PRECURSORTYPE: [M+H]+
@@ -975,10 +975,10 @@
 120.04464 1602718.0
 137.07117 1760320.0
 
+NAME: Siduron_2
 FORMULA: C14H20N2O
 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
-NAME: Siduron_2
 RETENTIONTIME: 6.048454
 PRECURSORMZ: 233.1654
 PRECURSORTYPE: [M+H]+
@@ -993,10 +993,10 @@
 120.04464 414038.0
 137.07117 494688.0
 
+NAME: Thiobencarb
 FORMULA: C12H16NOClS
 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
-NAME: Thiobencarb
 RETENTIONTIME: 7.094566
 PRECURSORMZ: 258.0717
 PRECURSORTYPE: [M+H]+
@@ -1006,10 +1006,10 @@
 98.99973 585236.0
 125.01533 28327212.0
 
+NAME: Triflumuron
 FORMULA: C15H10N2O3ClF3
 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
-NAME: Triflumuron
 RETENTIONTIME: 6.978649
 PRECURSORMZ: 359.0412
 PRECURSORTYPE: [M+H]+
@@ -1023,10 +1023,10 @@
 156.02116 3353307.0
 178.04784 200379.0
 
+NAME: Propham
 FORMULA: C10H13NO2
 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
 SMILES: CC(OC(=Nc1ccccc1)O)C
-NAME: Propham
 RETENTIONTIME: 6.134321
 PRECURSORMZ: 180.1022
 PRECURSORTYPE: [M+H]+
@@ -1046,10 +1046,10 @@
 134.0237 14609.0
 152.0343 3135.0
 
+NAME: Propoxur
 FORMULA: C11H15NO3
 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccccc1OC(C)C)O
-NAME: Propoxur
 RETENTIONTIME: 3.894733
 PRECURSORMZ: 210.1129
 PRECURSORTYPE: [M+H]+
@@ -1062,10 +1062,10 @@
 199.97662 26875.0
 210.11256 38244.0
 
+NAME: Neburon
 FORMULA: C12H16N2OCl2
 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
-NAME: Neburon
 RETENTIONTIME: 6.834164
 PRECURSORMZ: 275.0721
 PRECURSORTYPE: [M+H]+
@@ -1084,10 +1084,10 @@
 173.50816 20256.0
 187.96652 106090.0
 
+NAME: Pirimicarb
 FORMULA: C11H18N4O2
 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
-NAME: Pirimicarb
 RETENTIONTIME: 2.886323
 PRECURSORMZ: 239.1508
 PRECURSORTYPE: [M+H]+
@@ -1110,10 +1110,10 @@
 182.12914 1046026.0
 195.16029 68565.0
 
+NAME: Promecarb
 FORMULA: C12H17NO2
 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
-NAME: Promecarb
 RETENTIONTIME: 5.65392
 PRECURSORMZ: 208.1339
 PRECURSORTYPE: [M+H]+
@@ -1123,10 +1123,10 @@
 151.1118 3833728.0
 208.13309 173991.0
 
+NAME: Ametryn
 FORMULA: C9H17N5S
 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
-NAME: Ametryn
 RETENTIONTIME: 4.38309
 PRECURSORMZ: 228.1282
 PRECURSORTYPE: [M+H]+
@@ -1148,10 +1148,10 @@
 186.08095 4152044.0
 228.12772 94575.0
 
+NAME: Azoxystrobin
 FORMULA: C22H17N3O5
 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
-NAME: Azoxystrobin
 RETENTIONTIME: 6.9269
 PRECURSORMZ: 404.1249
 PRECURSORTYPE: [M+H]+
@@ -1204,10 +1204,10 @@
 344.10461 2718360.0
 372.10004 167044.0
 
+NAME: Benalaxyl
 FORMULA: C20H23NO3
 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
-NAME: Benalaxyl
 RETENTIONTIME: 7.079875
 PRECURSORMZ: 326.1756
 PRECURSORTYPE: [M+H]+
@@ -1222,10 +1222,10 @@
 133.08878 546024.0
 148.11217 23207426.0
 
+NAME: Boscalid
 FORMULA: C18H12N2OCl2
 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
-NAME: Boscalid
 RETENTIONTIME: 6.811709
 PRECURSORMZ: 343.0408
 PRECURSORTYPE: [M+H]+
@@ -1259,10 +1259,10 @@
 306.05643 72921.0
 307.06335 2958245.0
 
+NAME: Carbetamide
 FORMULA: C12H16N2O3
 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
-NAME: Carbetamide
 RETENTIONTIME: 3.923062
 PRECURSORMZ: 237.1238
 PRECURSORTYPE: [M+H]+
@@ -1281,10 +1281,10 @@
 237.09068 314588.0
 237.12401 187935.0
 
+NAME: Carfentrazone ethyl
 FORMULA: C15H14N3O3Cl2F3
 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
-NAME: Carfentrazone ethyl
 RETENTIONTIME: 6.898515
 PRECURSORMZ: 412.045
 PRECURSORTYPE: [M+H]+
@@ -1366,10 +1366,10 @@
 338.00775 410316.0
 345.99677 2618042.0
 
+NAME: Chlorantraniliprole
 FORMULA: C18H14N5O2BrCl2
 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
-NAME: Chlorantraniliprole
 RETENTIONTIME: 6.589343
 PRECURSORMZ: 481.9785
 PRECURSORTYPE: [M+H]+
@@ -1380,10 +1380,10 @@
 463.96796 71876.0
 481.97949 1501231.0
 
+NAME: Clofentezine
 FORMULA: C14H8N4Cl2
 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
-NAME: Clofentezine
 RETENTIONTIME: 7.397017
 PRECURSORMZ: 303.0207
 PRECURSORTYPE: [M+H]+
@@ -1395,10 +1395,10 @@
 130.04021 2783936.0
 138.01057 2494447.0
 
+NAME: Cyprodinil
 FORMULA: C14H15N3
 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
-NAME: Cyprodinil
 RETENTIONTIME: 6.669806
 PRECURSORMZ: 226.1346
 PRECURSORTYPE: [M+H]+
@@ -1473,10 +1473,10 @@
 224.1181 912227.0
 226.13422 16374867.0
 
+NAME: Cyromazine_1
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
-NAME: Cyromazine_1
 RETENTIONTIME: 0.7250975
 PRECURSORMZ: 167.1043
 PRECURSORTYPE: [M+H]+
@@ -1492,10 +1492,10 @@
 151.07292 35146.0
 167.10403 54669.0
 
+NAME: Cyromazine_2
 FORMULA: C6H10N6
 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
-NAME: Cyromazine_2
 RETENTIONTIME: 1.057777
 PRECURSORMZ: 167.1043
 PRECURSORTYPE: [M+H]+
@@ -1514,10 +1514,10 @@
 155.01868 3272.0
 167.10403 33800.0
 
+NAME: Dimoxystrobin
 FORMULA: C19H22N2O3
 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
-NAME: Dimoxystrobin
 RETENTIONTIME: 7.042906
 PRECURSORMZ: 327.1716
 PRECURSORTYPE: [M+H]+
@@ -1549,10 +1549,10 @@
 222.10396 66419.0
 223.09956 719508.0
 
+NAME: Fenazaquin
 FORMULA: C20H22N2O
 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
-NAME: Fenazaquin
 RETENTIONTIME: 7.977267
 PRECURSORMZ: 307.1813
 PRECURSORTYPE: [M+H]+
@@ -1573,10 +1573,10 @@
 147.05551 4215618.0
 161.13255 3701806.0
 
+NAME: Fenhexamid
 FORMULA: C14H17NO2Cl2
 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
-NAME: Fenhexamid
 RETENTIONTIME: 6.679342
 PRECURSORMZ: 302.0717
 PRECURSORTYPE: [M+H]+
@@ -1589,10 +1589,10 @@
 177.98218 162637.0
 302.0708 49250.0
 
+NAME: Fenpyroximate
 FORMULA: C24H27N3O4
 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
-NAME: Fenpyroximate
 RETENTIONTIME: 7.825895
 PRECURSORMZ: 422.2081
 PRECURSORTYPE: [M+H]+
@@ -1689,10 +1689,10 @@
 231.10078 772223.0
 366.14682 271014.0
 
+NAME: Flonicamid
 FORMULA: C9H6N3OF3
 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
-NAME: Flonicamid
 RETENTIONTIME: 1.603478
 PRECURSORMZ: 230.054
 PRECURSORTYPE: [M+H]+
@@ -1721,10 +1721,10 @@
 183.0369 1014810.0
 203.04269 761411.0
 
+NAME: Fluoxastrobin
 FORMULA: C21H16N4O5ClF
 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
-NAME: Fluoxastrobin
 RETENTIONTIME: 7.061409
 PRECURSORMZ: 459.0882
 PRECURSORTYPE: [M+H]+
@@ -1816,10 +1816,10 @@
 367.03973 216560.0
 383.03424 104628.0
 
+NAME: Flutolanil
 FORMULA: C17H16NO2F3
 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
-NAME: Flutolanil
 RETENTIONTIME: 6.193638
 PRECURSORMZ: 324.1214
 PRECURSORTYPE: [M+H]+
@@ -1838,10 +1838,10 @@
 242.06139 15929322.0
 262.06796 878870.0
 
+NAME: Furalaxyl
 FORMULA: C17H19NO4
 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
-NAME: Furalaxyl
 RETENTIONTIME: 6.193638
 PRECURSORMZ: 302.1392
 PRECURSORTYPE: [M+H]+
@@ -1849,10 +1849,10 @@
 NUM PEAKS: 1
 95.01299 22120298.0
 
+NAME: Imazalil
 FORMULA: C14H14N2OCl2
 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
-NAME: Imazalil
 RETENTIONTIME: 3.913752
 PRECURSORMZ: 297.0566
 PRECURSORTYPE: [M+H]+
@@ -1876,10 +1876,10 @@
 200.98682 142186.0
 255.00883 411510.0
 
+NAME: Imidacloprid
 FORMULA: C9H10N5O2Cl
 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
-NAME: Imidacloprid
 RETENTIONTIME: 3.079668
 PRECURSORMZ: 256.0602
 PRECURSORTYPE: [M+H]+
@@ -1922,10 +1922,10 @@
 209.05724 1316587.0
 209.05885 3531093.0
 
+NAME: Mandipropamid
 FORMULA: C23H22NO4Cl
 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
-NAME: Mandipropamid
 RETENTIONTIME: 6.964275
 PRECURSORMZ: 412.1314
 PRECURSORTYPE: [M+H]+
@@ -1937,10 +1937,10 @@
 412.04471 215694.0
 412.13226 2828841.0
 
+NAME: Mepanipyrim
 FORMULA: C14H13N3
 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
-NAME: Mepanipyrim
 RETENTIONTIME: 6.936112
 PRECURSORMZ: 224.1185
 PRECURSORTYPE: [M+H]+
@@ -2049,10 +2049,10 @@
 223.11121 2054946.0
 224.119 13923746.0
 
+NAME: Dinotefuran
 FORMULA: C7H14N4O3
 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
 SMILES: CN=C(NN(=O)=O)NCC1COCC1
-NAME: Dinotefuran
 RETENTIONTIME: 1.502809
 PRECURSORMZ: 203.1141
 PRECURSORTYPE: [M+H]+
@@ -2072,10 +2072,10 @@
 173.11627 46987.0
 203.11415 399504.0
 
+NAME: Metaflumizone
 FORMULA: C24H16N4O2F6
 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
-NAME: Metaflumizone
 RETENTIONTIME: 7.19479
 PRECURSORMZ: 507.1251
 PRECURSORTYPE: [M+H]+
@@ -2115,10 +2115,10 @@
 288.0871 575359.0
 330.08609 207585.0
 
+NAME: Metalaxyl
 FORMULA: C15H21NO4
 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
-NAME: Metalaxyl
 RETENTIONTIME: 5.550616
 PRECURSORMZ: 280.1547
 PRECURSORTYPE: [M+H]+
@@ -2149,10 +2149,10 @@
 192.13879 614235.0
 220.13348 136200.0
 
+NAME: Myclobutanil
 FORMULA: C15H17N4Cl
 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
-NAME: Myclobutanil
 RETENTIONTIME: 6.259462
 PRECURSORMZ: 289.1221
 PRECURSORTYPE: [M+H]+
@@ -2177,10 +2177,10 @@
 175.03131 41390.0
 178.04208 93247.0
 
+NAME: Oxadixyl
 FORMULA: C14H18N2O4
 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
-NAME: Oxadixyl
 RETENTIONTIME: 4.402048
 PRECURSORMZ: 279.1344
 PRECURSORTYPE: [M+H]+
@@ -2194,10 +2194,10 @@
 219.11325 4470994.0
 279.13367 216370.0
 
+NAME: Prochloraz
 FORMULA: C15H16N3O2Cl3
 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
-NAME: Prochloraz
 RETENTIONTIME: 7.089308
 PRECURSORMZ: 376.0388
 PRECURSORTYPE: [M+H]+
@@ -2207,10 +2207,10 @@
 308.00125 53942956.0
 376.03964 3704219.0
 
+NAME: Prometon_1
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometon_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2233,10 +2233,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Prometon_2
 FORMULA: C10H19N5O
 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometon_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2265,10 +2265,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Pymetrozine
 FORMULA: C10H11N5O
 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
-NAME: Pymetrozine
 RETENTIONTIME: 1.373368
 PRECURSORMZ: 218.1044
 PRECURSORTYPE: [M+H]+
@@ -2277,10 +2277,10 @@
 96.04461 383408.0
 105.04506 15166273.0
 
+NAME: Pyracarbolid
 FORMULA: C13H15NO2
 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
-NAME: Pyracarbolid
 RETENTIONTIME: 4.72542
 PRECURSORMZ: 218.1182
 PRECURSORTYPE: [M+H]+
@@ -2295,10 +2295,10 @@
 115.03907 949155.0
 125.05998 14590636.0
 
+NAME: Pyrimethanil
 FORMULA: C12H13N3
 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
-NAME: Pyrimethanil
 RETENTIONTIME: 5.598423
 PRECURSORMZ: 200.1186
 PRECURSORTYPE: [M+H]+
@@ -2348,10 +2348,10 @@
 199.11044 154902.0
 200.11862 13352280.0
 
+NAME: Pyriproxyfen
 FORMULA: C20H19NO3
 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
-NAME: Pyriproxyfen
 RETENTIONTIME: 7.483148
 PRECURSORMZ: 322.1441
 PRECURSORTYPE: [M+H]+
@@ -2379,10 +2379,10 @@
 194.07315 653455.0
 199.07576 804230.0
 
+NAME: Mepronil
 FORMULA: C17H19NO2
 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
-NAME: Mepronil
 RETENTIONTIME: 6.63015
 PRECURSORMZ: 270.1492
 PRECURSORTYPE: [M+H]+
@@ -2397,10 +2397,10 @@
 119.0592 353581.0
 136.03949 166339.0
 
+NAME: Spiroxamine_2
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
-NAME: Spiroxamine_2
 RETENTIONTIME: 4.628222
 PRECURSORMZ: 298.2747
 PRECURSORTYPE: [M+H]+
@@ -2411,10 +2411,10 @@
 126.12786 286929.0
 144.13857 10367585.0
 
+NAME: Tebufenpyrad
 FORMULA: C18H24N3OCl
 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
-NAME: Tebufenpyrad
 RETENTIONTIME: 7.223254
 PRECURSORMZ: 334.1692
 PRECURSORTYPE: [M+H]+
@@ -2438,10 +2438,10 @@
 200.05861 396435.0
 334.16821 933979.0
 
+NAME: Terbumeton_1
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
-NAME: Terbumeton_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2464,10 +2464,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Terbumeton_2
 FORMULA: C10H19N5O
 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
-NAME: Terbumeton_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2496,10 +2496,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Triadimefon
 FORMULA: C14H16N3O2Cl
 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
-NAME: Triadimefon
 RETENTIONTIME: 6.495691
 PRECURSORMZ: 294.101
 PRECURSORTYPE: [M+H]+
@@ -2540,10 +2540,10 @@
 190.09877 46793.0
 197.073 124633.0
 
+NAME: Trifloxystrobin
 FORMULA: C20H19N2O4F3
 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
-NAME: Trifloxystrobin
 RETENTIONTIME: 7.117416
 PRECURSORMZ: 409.1378
 PRECURSORTYPE: [M+H]+
@@ -2570,10 +2570,10 @@
 186.05302 16153518.0
 206.08214 362046.0
 
+NAME: Zoxamide
 FORMULA: C14H16Cl3NO2
 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
-NAME: Zoxamide
 RETENTIONTIME: 7.042906
 PRECURSORMZ: 336.0327
 PRECURSORTYPE: [M+H]+
@@ -2587,10 +2587,10 @@
 186.98138 1310863.0
 203.99802 105210.0
 
+NAME: Quinoxyfen
 FORMULA: C15H8NOCl2F
 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
-NAME: Quinoxyfen
 RETENTIONTIME: 7.693292
 PRECURSORMZ: 308.0046
 PRECURSORTYPE: [M+H]+
@@ -2625,10 +2625,10 @@
 287.99789 1053238.0
 308.00415 16622164.0
 
+NAME: Rotenone
 FORMULA: C23H22O6
 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
-NAME: Rotenone
 RETENTIONTIME: 7.674882
 PRECURSORMZ: 395.1498
 PRECURSORTYPE: [M+H]+
@@ -2753,10 +2753,10 @@
 349.10764 9303.0
 377.13797 5836.0
 
+NAME: Secbumeton_1
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
-NAME: Secbumeton_1
 RETENTIONTIME: 3.185351
 PRECURSORMZ: 226.1667
 PRECURSORTYPE: [M+H]+
@@ -2779,10 +2779,10 @@
 170.10394 12296676.0
 184.11964 1858746.0
 
+NAME: Secbumeton_2
 FORMULA: C10H19N5O
 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
-NAME: Secbumeton_2
 RETENTIONTIME: 3.288845
 PRECURSORMZ: 226.1663
 PRECURSORTYPE: [M+H]+
@@ -2811,10 +2811,10 @@
 184.11964 137608.0
 226.16615 243943.0
 
+NAME: Spiroxamine_1
 FORMULA: C18H35NO2
 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
-NAME: Spiroxamine_1
 RETENTIONTIME: 4.508498
 PRECURSORMZ: 298.2746
 PRECURSORTYPE: [M+H]+
@@ -2825,10 +2825,10 @@
 126.12786 85740.0
 144.13857 3215019.0
 
+NAME: Acibenzolar-S-methyl
 FORMULA: C8H6N2OS2
 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
 SMILES: CSC(=O)c1cccc2c1snn2
-NAME: Acibenzolar-S-methyl
 RETENTIONTIME: 7.209623
 PRECURSORMZ: 210.9997
 PRECURSORTYPE: [M+H]+
@@ -2854,10 +2854,10 @@
 167.97003 464522.0
 210.99977 327401.0
 
+NAME: Bupirimate
 FORMULA: C13H24N4O3S
 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
-NAME: Bupirimate
 RETENTIONTIME: 6.076324
 PRECURSORMZ: 317.1649
 PRECURSORTYPE: [M+H]+
@@ -2919,10 +2919,10 @@
 262.08615 349666.0
 272.10626 143082.0
 
+NAME: Buprofezin
 FORMULA: C16H23N3OS
 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
-NAME: Buprofezin
 RETENTIONTIME: 7.028851
 PRECURSORMZ: 306.1638
 PRECURSORTYPE: [M+H]+
@@ -2936,10 +2936,10 @@
 145.04333 786651.0
 208.05412 1036458.0
 
+NAME: Carboxin
 FORMULA: C12H13NO2S
 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
-NAME: Carboxin
 RETENTIONTIME: 5.514598
 PRECURSORMZ: 236.0745
 PRECURSORTYPE: [M+H]+
@@ -2967,10 +2967,10 @@
 165.02444 140508.0
 166.03207 97516.0
 
+NAME: Clethodim_1
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
-NAME: Clethodim_1
 RETENTIONTIME: 6.687163
 PRECURSORMZ: 360.1401
 PRECURSORTYPE: [M+H]+
@@ -3070,10 +3070,10 @@
 212.11047 16431.0
 240.10542 8682.0
 
+NAME: Clethodim_2
 FORMULA: C17H26NO3ClS
 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
-NAME: Clethodim_2
 RETENTIONTIME: 7.277172
 PRECURSORMZ: 360.1401
 PRECURSORTYPE: [M+H]+
@@ -3148,10 +3148,10 @@
 212.11047 103531.0
 240.10542 87328.0
 
+NAME: Clothianidin
 FORMULA: C6H8N5O2ClS
 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
-NAME: Clothianidin
 RETENTIONTIME: 2.767634
 PRECURSORMZ: 250.0162
 PRECURSORTYPE: [M+H]+
@@ -3170,10 +3170,10 @@
 220.01871 34828.0
 250.01668 782407.0
 
+NAME: Cyazofamid
 FORMULA: C13H13N4O2ClS
 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
-NAME: Cyazofamid
 RETENTIONTIME: 6.824718
 PRECURSORMZ: 325.0526
 PRECURSORTYPE: [M+H]+
@@ -3194,10 +3194,10 @@
 325.14325 121241.0
 325.23611 85648.0
 
+NAME: Ethiprole
 FORMULA: C13H9N4OCl2F3S
 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
-NAME: Ethiprole
 RETENTIONTIME: 5.828761
 PRECURSORMZ: 396.991
 PRECURSORTYPE: [M+H]+
@@ -3215,10 +3215,10 @@
 323.93817 233169.0
 350.94952 1933706.0
 
+NAME: Ethofumesate
 FORMULA: C13H18O5S
 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
-NAME: Ethofumesate
 RETENTIONTIME: 6.01901
 PRECURSORMZ: 287.0957
 PRECURSORTYPE: [M+H]+
@@ -3235,10 +3235,10 @@
 277.07498 105295.0
 287.09497 1000737.0
 
+NAME: Fenamidone
 FORMULA: C17H17N3OS
 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
-NAME: Fenamidone
 RETENTIONTIME: 6.626915
 PRECURSORMZ: 312.1172
 PRECURSORTYPE: [M+H]+
@@ -3268,10 +3268,10 @@
 236.11884 5452674.0
 237.04855 688489.0
 
+NAME: Fipronil
 FORMULA: C12H4N4OCl2F6S
 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
-NAME: Fipronil
 RETENTIONTIME: 6.367518
 PRECURSORMZ: 436.9474
 PRECURSORTYPE: [M+H]+
@@ -3322,10 +3322,10 @@
 350.94775 6206.0
 367.95102 6446.0
 
+NAME: Flufenacet
 FORMULA: C14H13N3O2F4S
 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
-NAME: Flufenacet
 RETENTIONTIME: 6.476889
 PRECURSORMZ: 364.0744
 PRECURSORTYPE: [M+H]+
@@ -3337,10 +3337,10 @@
 194.09782 19271964.0
 364.07422 2107439.0
 
+NAME: Hexythiazox
 FORMULA: C17H21N2O2ClS
 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
-NAME: Hexythiazox
 RETENTIONTIME: 7.46046
 PRECURSORMZ: 353.1096
 PRECURSORTYPE: [M+H]+
@@ -3365,10 +3365,10 @@
 210.01369 101590.0
 228.02509 203533.0
 
+NAME: Mefenacet
 FORMULA: C16H14N2O2S
 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
-NAME: Mefenacet
 RETENTIONTIME: 7.143147
 PRECURSORMZ: 299.0857
 PRECURSORTYPE: [M+H]+
@@ -3385,10 +3385,10 @@
 148.0759 2833957.0
 152.01669 272045.0
 
+NAME: Mesotrione
 FORMULA: C14H13NO7S
 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
-NAME: Mesotrione
 RETENTIONTIME: 4.438974
 PRECURSORMZ: 340.0492
 PRECURSORTYPE: [M+H]+
@@ -3416,10 +3416,10 @@
 293.04776 19676.0
 294.05606 18376.0
 
+NAME: Methoprotryne
 FORMULA: C11H21N5OS
 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
-NAME: Methoprotryne
 RETENTIONTIME: 4.953537
 PRECURSORMZ: 272.1545
 PRECURSORTYPE: [M+H]+
@@ -3441,10 +3441,10 @@
 230.10741 452827.0
 240.1284 1276547.0
 
+NAME: Metribuzin
 FORMULA: C8H14N4OS
 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
-NAME: Metribuzin
 RETENTIONTIME: 4.458099
 PRECURSORMZ: 215.0965
 PRECURSORTYPE: [M+H]+
@@ -3513,10 +3513,10 @@
 187.10153 1851092.0
 215.09644 112225.0
 
+NAME: Prometryne
 FORMULA: C10H19N5S
 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
-NAME: Prometryne
 RETENTIONTIME: 4.990861
 PRECURSORMZ: 242.1439
 PRECURSORTYPE: [M+H]+
@@ -3538,10 +3538,10 @@
 186.08095 16656961.0
 200.09659 2036050.0
 
+NAME: Pyridaben
 FORMULA: C19H25N2OClS
 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
-NAME: Pyridaben
 RETENTIONTIME: 7.556859
 PRECURSORMZ: 365.1459
 PRECURSORTYPE: [M+H]+
@@ -3551,10 +3551,10 @@
 309.0834 39061400.0
 365.14478 6893662.0
 
+NAME: Simetryn
 FORMULA: C8H15N5S
 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
-NAME: Simetryn
 RETENTIONTIME: 3.75983
 PRECURSORMZ: 214.1124
 PRECURSORTYPE: [M+H]+
@@ -3573,10 +3573,10 @@
 186.08095 411980.0
 214.11266 506708.0
 
+NAME: Sulfentrazone
 FORMULA: C11H10N4O3Cl2F2S
 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
-NAME: Sulfentrazone
 RETENTIONTIME: 4.825635
 PRECURSORMZ: 386.99
 PRECURSORTYPE: [M+H]+
@@ -3631,10 +3631,10 @@
 308.00412 68794.0
 336.99271 19232.0
 
+NAME: Terbutryn
 FORMULA: C10H19N5S
 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
-NAME: Terbutryn
 RETENTIONTIME: 4.990861
 PRECURSORMZ: 242.1439
 PRECURSORTYPE: [M+H]+
@@ -3656,10 +3656,10 @@
 186.08095 16656961.0
 200.09659 2036050.0
 
+NAME: Thiabendazole
 FORMULA: C10H7N3S
 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
-NAME: Thiabendazole
 RETENTIONTIME: 2.44406
 PRECURSORMZ: 202.0437
 PRECURSORTYPE: [M+H]+
@@ -3673,10 +3673,10 @@
 175.03255 9873992.0
 202.04396 3731232.0
 
+NAME: Thiacloprid
 FORMULA: C10H9N4ClS
 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
-NAME: Thiacloprid
 RETENTIONTIME: 4.159843
 PRECURSORMZ: 253.0315
 PRECURSORTYPE: [M+H]+
@@ -3689,10 +3689,10 @@
 126.01085 11655971.0
 144.02113 633179.0
 
+NAME: Thiamethoxam
 FORMULA: C8H10N5O3ClS
 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
-NAME: Thiamethoxam
 RETENTIONTIME: 2.35524
 PRECURSORMZ: 292.0273
 PRECURSORTYPE: [M+H]+
@@ -3709,10 +3709,10 @@
 248.02554 112237.0
 292.02722 584625.0
 
+NAME: Tricyclazole
 FORMULA: C9H7N3S
 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
 SMILES: Cc1cccc2c1n1cnnc1s2
-NAME: Tricyclazole
 RETENTIONTIME: 5.514598
 PRECURSORMZ: 190.0439
 PRECURSORTYPE: [M+H]+
@@ -3729,10 +3729,10 @@
 163.03258 14491751.0
 190.04391 4390148.0
 
+NAME: Fenarimol
 FORMULA: C17H12N2OCl2
 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
-NAME: Fenarimol
 RETENTIONTIME: 6.876775
 PRECURSORMZ: 331.0412
 PRECURSORTYPE: [M+H]+
@@ -3799,10 +3799,10 @@
 278.06161 515869.0
 279.06857 114232.0
 
+NAME: Fenbuconazole
 FORMULA: C19H17N4Cl
 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
-NAME: Fenbuconazole
 RETENTIONTIME: 7.045859
 PRECURSORMZ: 337.1223
 PRECURSORTYPE: [M+H]+
@@ -3818,10 +3818,10 @@
 155.06064 335216.0
 163.0309 736285.0
 
+NAME: Fluquinconazole
 FORMULA: C16H8N5OCl2F
 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
-NAME: Fluquinconazole
 RETENTIONTIME: 7.093534
 PRECURSORMZ: 376.0173
 PRECURSORTYPE: [M+H]+
@@ -3850,10 +3850,10 @@
 349.00613 731296.0
 349.98984 271485.0
 
+NAME: Flutriafol
 FORMULA: C16H13N3OF2
 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
-NAME: Flutriafol
 RETENTIONTIME: 5.240544
 PRECURSORMZ: 302.1111
 PRECURSORTYPE: [M+H]+
@@ -3871,10 +3871,10 @@
 214.05884 311976.0
 215.0668 353163.0
 
+NAME: Fuberidazole
 FORMULA: C11H8N2O
 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
-NAME: Fuberidazole
 RETENTIONTIME: 2.456748
 PRECURSORMZ: 185.0715
 PRECURSORTYPE: [M+H]+
@@ -3896,10 +3896,10 @@
 157.07619 39653584.0
 185.0714 6790632.0
 
+NAME: Cyproconazole_1
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
-NAME: Cyproconazole_1
 RETENTIONTIME: 6.138374
 PRECURSORMZ: 292.122
 PRECURSORTYPE: [M+H]+
@@ -3910,10 +3910,10 @@
 138.99483 329090.0
 139.00581 166501.0
 
+NAME: Cyproconazole_2
 FORMULA: C15H18N3OCl
 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
-NAME: Cyproconazole_2
 RETENTIONTIME: 6.36811
 PRECURSORMZ: 292.1225
 PRECURSORTYPE: [M+H]+
@@ -3924,10 +3924,10 @@
 138.99483 403028.0
 139.00581 198856.0
 
+NAME: Diclobutrazol
 FORMULA: C15H19N3OCl2
 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
-NAME: Diclobutrazol
 RETENTIONTIME: 6.830443
 PRECURSORMZ: 328.0983
 PRECURSORTYPE: [M+H]+
@@ -3945,10 +3945,10 @@
 190.96622 746907.0
 199.00793 579087.0
 
+NAME: Difenoconazole
 FORMULA: C19H17N3O3Cl2
 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
-NAME: Difenoconazole
 RETENTIONTIME: 7.351549
 PRECURSORMZ: 406.0727
 PRECURSORTYPE: [M+H]+
@@ -3968,10 +3968,10 @@
 251.0031 32513990.0
 264.98291 3756956.0
 
+NAME: Diniconazole
 FORMULA: C15H17N3OCl2
 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
-NAME: Diniconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 326.0832
 PRECURSORTYPE: [M+H]+
@@ -4030,10 +4030,10 @@
 270.01987 48934.0
 278.02554 102202.0
 
+NAME: Epoxiconazole
 FORMULA: C17H13N3OClF
 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
-NAME: Epoxiconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 330.0806
 PRECURSORTYPE: [M+H]+
@@ -4052,10 +4052,10 @@
 138.99483 468356.0
 141.01048 1219612.0
 
+NAME: Etaconazole
 FORMULA: C14H15N3O2Cl2
 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
-NAME: Etaconazole
 RETENTIONTIME: 6.802904
 PRECURSORMZ: 328.0626
 PRECURSORTYPE: [M+H]+
@@ -4072,10 +4072,10 @@
 190.96622 527039.0
 199.00793 567443.0
 
+NAME: Ethirimol
 FORMULA: C11H19N3O
 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
-NAME: Ethirimol
 RETENTIONTIME: 2.246086
 PRECURSORMZ: 210.1608
 PRECURSORTYPE: [M+H]+
@@ -4114,10 +4114,10 @@
 193.13402 1554662.0
 210.15997 2414378.0
 
+NAME: Hexaconazole
 FORMULA: C14H17N3OCl2
 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
-NAME: Hexaconazole
 RETENTIONTIME: 6.793731
 PRECURSORMZ: 314.0833
 PRECURSORTYPE: [M+H]+
@@ -4140,10 +4140,10 @@
 184.99236 690533.0
 188.98734 151249.0
 
+NAME: Ipconazole
 FORMULA: C18H24N3OCl
 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
-NAME: Ipconazole
 RETENTIONTIME: 7.112235
 PRECURSORMZ: 334.1694
 PRECURSORTYPE: [M+H]+
@@ -4168,10 +4168,10 @@
 177.04655 269267.0
 191.06258 291856.0
 
+NAME: Metconazole
 FORMULA: C17H22N3OCl
 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
-NAME: Metconazole
 RETENTIONTIME: 7.017605
 PRECURSORMZ: 320.1538
 PRECURSORTYPE: [M+H]+
@@ -4191,10 +4191,10 @@
 177.04655 645875.0
 191.06258 194319.0
 
+NAME: Nuarimol
 FORMULA: C17H12N2OClF
 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
-NAME: Nuarimol
 RETENTIONTIME: 6.452959
 PRECURSORMZ: 315.0705
 PRECURSORTYPE: [M+H]+
@@ -4260,10 +4260,10 @@
 269.04013 16405.0
 270.04846 16960.0
 
+NAME: Paclobutrazol
 FORMULA: C15H20N3OCl
 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
-NAME: Paclobutrazol
 RETENTIONTIME: 6.358851
 PRECURSORMZ: 294.1362
 PRECURSORTYPE: [M+H]+
@@ -4292,10 +4292,10 @@
 165.04663 986782.0
 173.50876 86407.0
 
+NAME: Penconazole
 FORMULA: C13H15N3Cl2
 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
-NAME: Penconazole
 RETENTIONTIME: 6.747501
 PRECURSORMZ: 284.0724
 PRECURSORTYPE: [M+H]+
@@ -4307,10 +4307,10 @@
 158.97626 62049868.0
 172.99223 3885430.0
 
+NAME: Propiconazole
 FORMULA: C15H17N3O2Cl2
 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
-NAME: Propiconazole
 RETENTIONTIME: 6.999194
 PRECURSORMZ: 342.0777
 PRECURSORTYPE: [M+H]+
@@ -4322,10 +4322,10 @@
 186.97108 391981.0
 190.96622 431621.0
 
+NAME: Tebuconazole
 FORMULA: C16H22N3OCl
 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
-NAME: Tebuconazole
 RETENTIONTIME: 6.933391
 PRECURSORMZ: 308.1532
 PRECURSORTYPE: [M+H]+
@@ -4347,10 +4347,10 @@
 165.04663 474739.0
 179.0621 93619.0
 
+NAME: Tetraconazole
 FORMULA: C13H11N3OCl2F4
 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
-NAME: Tetraconazole
 RETENTIONTIME: 6.434036
 PRECURSORMZ: 372.0302
 PRECURSORTYPE: [M+H]+
@@ -4363,10 +4363,10 @@
 176.96693 301907.0
 184.99236 249943.0
 
+NAME: Triflumizole
 FORMULA: C15H15N3OClF3
 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
-NAME: Triflumizole
 RETENTIONTIME: 6.821252
 PRECURSORMZ: 346.094
 PRECURSORTYPE: [M+H]+
@@ -4375,10 +4375,10 @@
 278.05542 29552484.0
 346.09351 955540.0
 
+NAME: Triticonazole
 FORMULA: C17H20N3OCl
 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
-NAME: Triticonazole
 RETENTIONTIME: 6.793731
 PRECURSORMZ: 318.1369
 PRECURSORTYPE: [M+H]+
@@ -4444,10 +4444,10 @@
 191.06258 581232.0
 196.12456 74697.0
 
+NAME: Spinetoram L
 FORMULA: C43H69NO10
 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
-NAME: Spinetoram L
 RETENTIONTIME: 6.970665
 PRECURSORMZ: 760.5021
 PRECURSORTYPE: [M+H]+
@@ -4475,10 +4475,10 @@
 211.11166 121662.0
 213.09132 89441.0
 
+NAME: Emamectin benzoate
 FORMULA: C49H75NO13
 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
-NAME: Emamectin benzoate
 RETENTIONTIME: 6.999389
 PRECURSORMZ: 886.5328
 PRECURSORTYPE: [M+H]+
@@ -4496,10 +4496,10 @@
 158.11794 18414448.0
 173.50876 230972.0
 
+NAME: Fenpropimorph
 FORMULA: C20H33NO
 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
-NAME: Fenpropimorph
 RETENTIONTIME: 4.613603
 PRECURSORMZ: 304.2642
 PRECURSORTYPE: [M+H]+
@@ -4520,10 +4520,10 @@
 161.13254 881881.0
 304.26379 2555976.0
 
+NAME: Spirodiclofen
 FORMULA: C21H24O4Cl2
 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
-NAME: Spirodiclofen
 RETENTIONTIME: 7.279784
 PRECURSORMZ: 411.1127
 PRECURSORTYPE: [M+H]+
@@ -4533,10 +4533,10 @@
 313.03952 12618725.0
 411.11246 2380661.0
 
+NAME: Spinosad
 FORMULA: C41H65NO10
 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
-NAME: Spinosad
 RETENTIONTIME: 6.884336
 PRECURSORMZ: 732.4695
 PRECURSORTYPE: [M+H]+
@@ -4567,10 +4567,10 @@
 201.0916 354498.0
 225.09103 339682.0
 
+NAME: Spirotetramat
 FORMULA: C21H27NO5
 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
-NAME: Spirotetramat
 RETENTIONTIME: 6.637813
 PRECURSORMZ: 374.1972
 PRECURSORTYPE: [M+H]+
@@ -4602,10 +4602,10 @@
 270.14972 5260680.0
 302.17508 467268.0
 
+NAME: Spinetoram J
 FORMULA: C42H69NO10
 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
-NAME: Spinetoram J
 RETENTIONTIME: 6.875065
 PRECURSORMZ: 748.4996
 PRECURSORTYPE: [M+H]+
@@ -4631,10 +4631,10 @@
 203.10715 581698.0
 217.12222 236328.0
 
+NAME: Hydramethylnon
 FORMULA: C25H24N4F6
 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
-NAME: Hydramethylnon
 RETENTIONTIME: 6.67979
 PRECURSORMZ: 495.1986
 PRECURSORTYPE: [M+H]+
@@ -4689,10 +4689,10 @@
 368.08932 5815862.0
 495.20059 2433116.0
 
+NAME: Aminocarb_1
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
-NAME: Aminocarb_1
 RETENTIONTIME: 0.8035756
 PRECURSORMZ: 209.129
 PRECURSORTYPE: [M+H]+
@@ -4704,10 +4704,10 @@
 137.08363 8823033.0
 152.10725 186336.0
 
+NAME: Aminocarb_2
 FORMULA: C11H16N2O2
 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
-NAME: Aminocarb_2
 RETENTIONTIME: 1.13997
 PRECURSORMZ: 209.129
 PRECURSORTYPE: [M+H]+
@@ -4719,10 +4719,10 @@
 137.08363 12201258.0
 152.10725 242082.0
 
+NAME: Propamocarb_1
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
-NAME: Propamocarb_1
 RETENTIONTIME: 0.7535679
 PRECURSORMZ: 189.1603
 PRECURSORTYPE: [M+H]+
@@ -4731,10 +4731,10 @@
 86.0966 201548.0
 102.05516 5038638.0
 
+NAME: Propamocarb_2
 FORMULA: C9H20N2O2
 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
 SMILES: CCCOC(=NCCCN(C)C)O
-NAME: Propamocarb_2
 RETENTIONTIME: 1.081971
 PRECURSORMZ: 189.1603
 PRECURSORTYPE: [M+H]+
@@ -4743,10 +4743,10 @@
 86.0966 107829.0
 102.05516 2507023.0
 
+NAME: Formetanate_1
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
-NAME: Formetanate_1
 RETENTIONTIME: 0.7730471
 PRECURSORMZ: 222.1239
 PRECURSORTYPE: [M+H]+
@@ -4766,10 +4766,10 @@
 200.05632 2056.0
 208.52768 2170.0
 
+NAME: Formetanate_2
 FORMULA: C11H15N3O2
 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
-NAME: Formetanate_2
 RETENTIONTIME: 1.13043
 PRECURSORMZ: 222.1239
 PRECURSORTYPE: [M+H]+
@@ -4791,10 +4791,10 @@
 164.95049 3848.0
 165.1024 263802.0
 
+NAME: Mexacarbate
 FORMULA: C12H18N2O2
 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
-NAME: Mexacarbate
 RETENTIONTIME: 1.682191
 PRECURSORMZ: 223.1443
 PRECURSORTYPE: [M+H]+
@@ -4806,10 +4806,10 @@
 151.09932 54847764.0
 166.12282 1541928.0
 
+NAME: Monceren
 FORMULA: C19H21N2OCl
 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
-NAME: Monceren
 RETENTIONTIME: 7.14553
 PRECURSORMZ: 329.1426
 PRECURSORTYPE: [M+H]+
@@ -4821,10 +4821,10 @@
 125.01307 512150.0
 125.01532 37442116.0
 
+NAME: Desmedipham
 FORMULA: C16H16N2O4
 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
-NAME: Desmedipham
 RETENTIONTIME: 6.430396
 PRECURSORMZ: 301.1192
 PRECURSORTYPE: [M+H]+
@@ -4834,10 +4834,10 @@
 154.04993 1002798.0
 182.08162 6480130.0
 
+NAME: Phenmedipham
 FORMULA: C16H16N2O4
 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
-NAME: Phenmedipham
 RETENTIONTIME: 6.570995
 PRECURSORMZ: 301.1185
 PRECURSORTYPE: [M+H]+