annotate test-data/test8.msp @ 7:06f2d0d6d107 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit aec90552d259748822d040248a9e1265759cc198

NAME: Glyphosate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C3H8N1O5P1
charge: 1
ionization_mode: positive
precursor_mz: 170.021284986
group: QCmix+
Num Peaks: 1
170.021285308091 100

NAME: Chlormequat chloride (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C5H13N1Cl1
charge: 1
ionization_mode: positive
precursor_mz: 123.080928096
group: QCmix+
Num Peaks: 2
123.080928588091 100
125.077978478091 31.9957761351637

NAME: (Aminomethyl)phosphonic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C1H6N1O3P1
charge: 1
ionization_mode: positive
precursor_mz: 112.015805682
group: QCmix+
Num Peaks: 1
112.015806004091 100

NAME: alpha-Fluoro-beta-alanine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C3H6N1O2F1
charge: 1
ionization_mode: positive
precursor_mz: 108.045532652
group: QCmix+
Num Peaks: 1
108.045533094091 100

NAME: 5-fluorouracil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C4H3N2O2F1
charge: 1
ionization_mode: positive
precursor_mz: 131.025131556
group: QCmix+
Num Peaks: 1
131.025132008091 100

NAME: Gemcitabine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H11N3O4F2
charge: 1
ionization_mode: positive
precursor_mz: 264.079038272
retention_time: 1.1
group: QCmix+
Num Peaks: 1
264.079038714091 100

NAME: Cyclophosphamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C7H15N2O2Cl2P1
charge: 1
ionization_mode: positive
precursor_mz: 261.03209571
retention_time: 4.2
group: QCmix+
Num Peaks: 3
261.032096102091 100
263.029145992091 63.9915522703273
265.026195882091 10.2372969049151

NAME: Cytarabine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H13N3O5
charge: 1
ionization_mode: positive
precursor_mz: 244.092796516
retention_time: 0.8
group: QCmix+
Num Peaks: 1
244.092796998091 100

NAME: Ifosfamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C7H15N2O2Cl2P1
charge: 1
ionization_mode: positive
precursor_mz: 261.03209571
retention_time: 3.9
group: QCmix+
Num Peaks: 3
261.032096102091 100
263.029145992091 63.9915522703273
265.026195882091 10.2372969049151

NAME: Paraquat dichloride (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H14N2
charge: 1
ionization_mode: positive
precursor_mz: 187.122974448
group: QCmix+
Num Peaks: 2
187.122974920091 100
188.126329760091 12.9788739512787

NAME: Acetaminophen sulfate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H9N1O5S1
charge: 1
ionization_mode: positive
precursor_mz: 232.027419388
retention_time: 0.5
group: QCmix+
Num Peaks: 1
232.027419580091 100

NAME: Acetaminophen mercapturate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H16N2O5S1
charge: 1
ionization_mode: positive
precursor_mz: 313.085268612
retention_time: 2.3
group: QCmix+
Num Peaks: 2
313.085268814091 100
314.088623654091 14.0604467805519

NAME: Resorcinol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H6O2
charge: 1
ionization_mode: positive
precursor_mz: 111.044055432
group: QCmix+
Num Peaks: 1
111.044055884091 100

NAME: Caffeic acid 3-O-sulfate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H8O7S1
charge: 1
ionization_mode: positive
precursor_mz: 261.006349596
group: QCmix+
Num Peaks: 1
261.006349778091 100

NAME: Omethoate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C5H12N1O4P1S1
charge: 1
ionization_mode: positive
precursor_mz: 214.029741494
retention_time: 1.3
group: QCmix+
Num Peaks: 1
214.029741546091 100

NAME: Malathion dicarboxylic Acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H11O6P1S2
charge: 1
ionization_mode: positive
precursor_mz: 274.980742702
retention_time: 4.3
group: QCmix+
Num Peaks: 1
274.980742474091 100

NAME: 4-Nitrophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H5N1O3
charge: 1
ionization_mode: positive
precursor_mz: 140.03421902
group: QCmix+
Num Peaks: 1
140.034219482091 100

NAME: 2-(diethylamino)-6-methylpyrimidin-4-ol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H15N3O1
charge: 1
ionization_mode: positive
precursor_mz: 182.1287881
retention_time: 1.6
group: QCmix+
Num Peaks: 1
182.128788582091 100

NAME: O,O-Dimethyldithiophosphate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C2H7O2P1S2
charge: 1
ionization_mode: positive
precursor_mz: 158.969784094
retention_time: 4.3
group: QCmix+
Num Peaks: 1
158.969783866091 100

NAME: 1,3-Dichloro-2-propanol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C3H6O1Cl2
charge: 1
ionization_mode: positive
precursor_mz: 128.986846172
group: QCmix+
Num Peaks: 3
128.986846684091 100
130.983896574091 63.9915522703273
132.980946464091 10.2372969049151

NAME: Acetaminophen (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H9N1O2
charge: 1
ionization_mode: positive
precursor_mz: 152.070604528
retention_time: 1.5
group: QCmix+
Num Peaks: 1
152.070604990091 100

NAME: Methylparaben (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H8O3
charge: 1
ionization_mode: positive
precursor_mz: 153.054620116
retention_time: 6.8
group: QCmix+
Num Peaks: 1
153.054620568091 100

NAME: Butylparaben (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C11H14O3
charge: 1
ionization_mode: positive
precursor_mz: 195.101570308
retention_time: 6.8
group: QCmix+
Num Peaks: 2
195.101570760091 100
196.104925600091 11.8973011220055

NAME: Bentazone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H12N2O3S1
charge: 1
ionization_mode: positive
precursor_mz: 241.064139244
group: QCmix+
Num Peaks: 2
241.064139446091 100
242.067494286091 10.8157282927322

NAME: 2,4-Dihydroxybenzophenone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H10O3
charge: 1
ionization_mode: positive
precursor_mz: 215.07027018
retention_time: 7.2
group: QCmix+
Num Peaks: 2
215.070270632091 100
216.073625472091 14.0604467805519

NAME: 2,6-Diethylaniline (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H15N1
charge: 1
ionization_mode: positive
precursor_mz: 150.12772548
retention_time: 5.1
group: QCmix+
Num Peaks: 2
150.127725942091 100
151.131080782091 10.8157282927322

NAME: DEET (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H17N1O1
charge: 1
ionization_mode: positive
precursor_mz: 192.138290164
retention_time: 5.8
group: QCmix+
Num Peaks: 2
192.138290626091 100
193.141645466091 12.9788739512787

NAME: 2,4-Dichlorophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H4O1Cl2
charge: 1
ionization_mode: positive
precursor_mz: 162.971196108
retention_time: 0.8
group: QCmix+
Num Peaks: 3
162.971196620091 100
164.968246510091 63.9915522703273
166.965296400091 10.2372969049151

NAME: 3-Phenoxybenzoic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H10O3
charge: 1
ionization_mode: positive
precursor_mz: 215.07027018
retention_time: 7.16
group: QCmix+
Num Peaks: 2
215.070270632091 100
216.073625472091 14.0604467805519

NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C5H2N1O1Cl3
charge: 1
ionization_mode: positive
precursor_mz: 197.927472724
retention_time: 6.8
group: QCmix+
Num Peaks: 3
197.927473276091 100
199.924523166091 95.987328405491
201.921573056091 30.7118907147453

NAME: Perfluorohexanesulfonic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H1O3F13S1
charge: 1
ionization_mode: positive
precursor_mz: 400.951157752
group: QCmix+
Num Peaks: 1
400.951157674091 100

NAME: 2,4-Dibromophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H4O1Br2
charge: 1
ionization_mode: positive
precursor_mz: 250.870164948
group: QCmix+
Num Peaks: 3
250.870167000091 51.3993104846887
252.868120100091 100
254.866073200091 48.6387847701716

NAME: Bisphenol A (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H16O2
charge: 1
ionization_mode: positive
precursor_mz: 229.122305752
retention_time: 7.1
group: QCmix+
Num Peaks: 2
229.122306204091 100
230.125661044091 16.2235924390984

NAME: Benzophenone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H10O1
charge: 1
ionization_mode: positive
precursor_mz: 183.08044094
retention_time: 7.2
group: QCmix+
Num Peaks: 2
183.080441392091 100
184.083796232091 14.0604467805519

NAME: Tris(1,3-dichloro-2-propyl) phosphate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H15O4Cl6P1
charge: 1
ionization_mode: positive
precursor_mz: 428.89118767
retention_time: 7.4
group: QCmix+
Num Peaks: 4
428.891188162091 52.0902090209021
430.888238052091 100
432.885287942091 79.9894403379092
434.882337832091 34.1243230163836

NAME: Ibuprofen (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H18O2
charge: 1
ionization_mode: positive
precursor_mz: 207.137955816
group: QCmix+
Num Peaks: 2
207.137956268091 100
208.141311108091 14.0604467805519

NAME: Ipconazole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H24N3O1Cl1
charge: 1
ionization_mode: positive
precursor_mz: 334.168066068
retention_time: 7.6
group: QCmix+
Num Peaks: 3
334.168066580091 100
335.171421420091 19.468310926918
336.165116470091 31.9957761351637

NAME: Chlorfenvinphos (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H14O4Cl3P1
charge: 1
ionization_mode: positive
precursor_mz: 358.976804598
retention_time: 7.4
group: QCmix+
Num Peaks: 5
358.976805000091 100
359.980159840091 12.9788739512787
360.973854890091 95.987328405491
361.977209730091 12.4580743629486
362.970904780091 30.7118907147453

NAME: Fipronil sulfone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4N4O2Cl2F6S1
charge: 1
ionization_mode: positive
precursor_mz: 452.940897048
retention_time: 7.24
group: QCmix+
Num Peaks: 4
452.940897210091 100
453.944252050091 12.9788739512787
454.937947100091 63.9915522703273
456.934996990091 10.2372969049151

NAME: 2,3,4,5-Tetrachlorophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H2O1Cl4
charge: 1
ionization_mode: positive
precursor_mz: 230.893251404
group: QCmix+
Num Peaks: 4
230.893251976091 78.1353135313531
232.890301866091 100
234.887351756091 47.9936642027455
236.884401646091 10.2372969049151

NAME: Tris(2,3-dibromopropyl) phosphate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H15O4Br6P1
charge: 1
ionization_mode: positive
precursor_mz: 692.58809419
group: QCmix+
Num Peaks: 5
694.586052402091 31.7026694196172
696.584005502091 77.0989657270331
698.581958602091 100
700.579911702091 72.9581771552574
702.577864802091 28.388776607029

NAME: Mono-2-ethylhexyl phthalate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H22O4
charge: 1
ionization_mode: positive
precursor_mz: 279.159085184
retention_time: 8.04
group: QCmix+
Num Peaks: 2
279.159085636091 100
280.162440476091 17.3051652683716

NAME: Fipronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4N4O1Cl2F6S1
charge: 1
ionization_mode: positive
precursor_mz: 436.945982428
retention_time: 7.07
group: QCmix+
Num Peaks: 4
436.945982590091 100
437.949337430091 12.9788739512787
438.943032480091 63.9915522703273
440.940082370091 10.2372969049151

NAME: Fipronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4N4O1Cl2F6S1
charge: 1
ionization_mode: positive
precursor_mz: 436.945982428
retention_time: 7.07
group: PM5+
Num Peaks: 4
436.945982590091 100
437.949337430091 12.9788739512787
438.943032480091 63.9915522703273
440.940082370091 10.2372969049151

NAME: Perfluorooctanesulfonic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H1O3F17S1
charge: 1
ionization_mode: positive
precursor_mz: 500.944770632
group: QCmix+
Num Peaks: 1
500.944770474091 100

NAME: 2,3,4,5-Tetrabromophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H2O1Br4
charge: 1
ionization_mode: positive
precursor_mz: 406.691189084
group: QCmix+
Num Peaks: 5
406.691192736091 17.6125941220095
408.689145836091 68.5324139795849
410.687098936091 100
412.685052036091 64.8517130268955
414.683005136091 15.7715425594605

NAME: Perfluorooctanoic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H1O2F15
charge: 1
ionization_mode: positive
precursor_mz: 414.980978572
group: QCmix+
Num Peaks: 1
414.980978724091 100

NAME: Triclosan (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H7O2Cl3
charge: 1
ionization_mode: positive
precursor_mz: 288.958438504
retention_time: 5.65
group: QCmix+
Num Peaks: 5
288.958439046091 100
289.961793886091 12.9788739512787
290.955488936091 95.987328405491
291.958843776091 12.4580743629486
292.952538826091 30.7118907147453

NAME: Perfluorononanoic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H1O2F17
charge: 1
ionization_mode: positive
precursor_mz: 464.977785012
group: QCmix+
Num Peaks: 1
464.977785124091 100

NAME: Paclitaxel (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C47H51N1O14
charge: 1
ionization_mode: positive
precursor_mz: 854.338231312
retention_time: 8
group: QCmix+
Num Peaks: 3
854.338231774091 100
855.341586614091 50.8339229758415
856.344941454091 12.6455356760887

NAME: Acetaminophen glucuronide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H17N1O8
charge: 1
ionization_mode: positive
precursor_mz: 328.102692504
retention_time: 3
group: QCmix+
Num Peaks: 2
328.102692966091 100
329.106047806091 15.1420196098251

NAME: Lidocaine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H22N2O1
charge: 1
ionization_mode: positive
precursor_mz: 235.180489324
retention_time: 1.7
group: QCmix+
Num Peaks: 2
235.180489796091 100
236.183844636091 15.1420196098251

NAME: Bis(1,3-dichloro-2-propyl) phosphate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H11O4Cl4P1
charge: 1
ionization_mode: positive
precursor_mz: 318.922182182
retention_time: 6.3
group: QCmix+
Num Peaks: 4
318.922182614091 78.1353135313531
320.919232504091 100
322.916282394091 47.9936642027455
324.913332284091 10.2372969049151

NAME: Irinotecan Hydrochloride Trihydrate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C33H38N4O6
charge: 1
ionization_mode: positive
precursor_mz: 587.286410936
retention_time: 6.8
group: QCmix+
Num Peaks: 2
587.286411428091 100
588.289766268091 35.6919033660164

NAME: 5-Azacytidine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H12N4O5
charge: 1
ionization_mode: positive
precursor_mz: 245.088045484
group: QCmix+
Num Peaks: 1
245.088045976091 100

NAME: Dacarbazine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H10N6O1
charge: 1
ionization_mode: positive
precursor_mz: 183.09888494
retention_time: 1
group: QCmix+
Num Peaks: 1
183.098885452091 100

NAME: 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C4H3O1F7
charge: 1
ionization_mode: positive
precursor_mz: 201.014488256
group: QCmix+
Num Peaks: 1
201.014488568091 100

NAME: Tamoxifen Citrate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C26H29N1O1
charge: 1
ionization_mode: positive
precursor_mz: 372.232190548
retention_time: 7.1
group: QCmix+
Num Peaks: 2
372.232191010091 100
373.235545850091 28.1208935611038

NAME: Amoxicillin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H19N3O5S1
charge: 1
ionization_mode: positive
precursor_mz: 366.111817708
retention_time: 1.2
group: QCmix+
Num Peaks: 2
366.111817920091 100
367.115172760091 17.3051652683716

NAME: Bisphenol S Bis-b-d-Glucuronide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H26O16S1
charge: 1
ionization_mode: positive
precursor_mz: 603.101431752
group: QCmix+
Num Peaks: 2
603.101431934091 100
604.104786774091 25.9577479025574

NAME: Pentafluoroethanesulfonic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C2H1O3F5S1
charge: 1
ionization_mode: positive
precursor_mz: 200.963931992
group: QCmix+
Num Peaks: 1
200.963932074091 100

NAME: Crotetamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H22N2O2
charge: 1
ionization_mode: positive
precursor_mz: 227.175403944
retention_time: 4.2
group: QCmix+
Num Peaks: 2
227.175404416091 100
228.178759256091 12.9788739512787

NAME: Deoxynivalenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H20O6
charge: 1
ionization_mode: positive
precursor_mz: 297.13326436
retention_time: 2.2
group: QCmix+
Num Peaks: 2
297.133264812091 100
298.136619652091 16.2235924390984

NAME: Cotinine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H12N2O1
charge: 1
ionization_mode: positive
precursor_mz: 177.102239004
retention_time: 1
group: QCmix+
Num Peaks: 2
177.102239476091 100
178.105594316091 10.8157282927322

NAME: Hydroxycotinine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H12N2O2
charge: 1
ionization_mode: positive
precursor_mz: 193.097153624
retention_time: 0.9
group: QCmix+
Num Peaks: 2
193.097154096091 100
194.100508936091 10.8157282927322

NAME: Bisphenol A b-D-Glucuronide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C21H24O8
charge: 1
ionization_mode: positive
precursor_mz: 405.154393728
group: QCmix+
Num Peaks: 2
405.154394180091 100
406.157749020091 22.7130294147377

NAME: Fumonisin b1 (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C34H59N1O15
charge: 1
ionization_mode: positive
precursor_mz: 722.395746188
retention_time: 6
group: QCmix+
Num Peaks: 2
722.395746650091 100
723.399101490091 36.7734761952896

NAME: Vincristine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C46H56N4O10
charge: 1
ionization_mode: positive
precursor_mz: 825.406919992
retention_time: 5.6
group: QCmix+
Num Peaks: 3
825.406920484091 100
826.410275324091 49.7523501465683
827.413630164091 12.1074277749786

NAME: alpha-Hexabromocyclododecane (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H18Br6
charge: 1
ionization_mode: positive
precursor_mz: 636.658149176
group: QCmix+
Num Peaks: 7
638.656107528091 31.7026694196172
640.654060628091 77.0989657270331
641.657415468091 10.0065775794512
642.652013728091 100
643.655368568091 12.9788739512787
644.649966828091 72.9581771552574
646.647919928091 28.388776607029

NAME: Etoposide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C29H32O13
charge: 1
ionization_mode: positive
precursor_mz: 589.191567084
retention_time: 7.3
group: QCmix+
Num Peaks: 2
589.191567536091 100
590.194922376091 31.3656120489235

NAME: Methotrexate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H22N8O5
charge: 1
ionization_mode: positive
precursor_mz: 455.178591804
retention_time: 3.3
group: QCmix+
Num Peaks: 2
455.178592336091 100
456.181947176091 21.6314565854645

NAME: Aminopterin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H20N8O5
charge: 1
ionization_mode: positive
precursor_mz: 441.16294174
retention_time: 2.6
group: QCmix+
Num Peaks: 2
441.162942272091 100
442.166297112091 20.5498837561912

NAME: Bisphenol A sulfate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H16O5S1
charge: 1
ionization_mode: positive
precursor_mz: 309.079120612
group: QCmix+
Num Peaks: 2
309.079120794091 100
310.082475634091 16.2235924390984

NAME: Ciprofloxacin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H18N3O3F1
charge: 1
ionization_mode: positive
precursor_mz: 332.140495656
retention_time: 4.3
group: QCmix+
Num Peaks: 2
332.140496118091 100
333.143850958091 18.3867380976448

NAME: Benzo[a]anthracene (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H12
charge: 1
ionization_mode: positive
precursor_mz: 229.101176384
group: QCmix+
Num Peaks: 2
229.101176836091 100
230.104531676091 19.468310926918

NAME: Dibutyl decanedioate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H34O4
charge: 1
ionization_mode: positive
precursor_mz: 315.252985568
retention_time: 7.7
group: QCmix+
Num Peaks: 2
315.252986020091 100
316.256340860091 19.468310926918

NAME: Benzo[a]pyrene (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H12
charge: 1
ionization_mode: positive
precursor_mz: 253.101176384
group: QCmix+
Num Peaks: 2
253.101176836091 100
254.104531676091 21.6314565854645

NAME: Indeno[1,2,3-cd]pyrene (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C22H12
charge: 1
ionization_mode: positive
precursor_mz: 277.101176384
group: QCmix+
Num Peaks: 2
277.101176836091 100
278.104531676091 23.7946022440109

NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4Cl6
charge: 1
ionization_mode: positive
precursor_mz: 358.851692208
group: QCmix+
Num Peaks: 6
358.851692840091 52.0902090209021
360.848742730091 100
361.852097570091 12.9788739512787
362.845792620091 79.9894403379092
363.849147460091 10.3817286357905
364.842842510091 34.1243230163836

NAME: Bis(2-ethylhexyl) terephthalate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H38O4
charge: 1
ionization_mode: positive
precursor_mz: 391.284285696
retention_time: 8
group: QCmix+
Num Peaks: 2
391.284286148091 100
392.287640988091 25.9577479025574

NAME: Bis(2-ethylhexyl) phthalate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H38O4
charge: 1
ionization_mode: positive
precursor_mz: 391.284285696
retention_time: 8.04
group: QCmix+
Num Peaks: 2
391.284286148091 100
392.287640988091 25.9577479025574

NAME: Tris(2-ethylhexyl) trimellitate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C33H54O6
charge: 1
ionization_mode: positive
precursor_mz: 547.399315448
retention_time: 9.9
group: QCmix+
Num Peaks: 2
547.399315900091 100
548.402670740091 35.6919033660164

NAME: Bis(2-ethylhexyl) tetrabromophthalate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H34O4Br4
charge: 1
ionization_mode: positive
precursor_mz: 702.926333968
group: QCmix+
Num Peaks: 8
702.926337620091 17.6125941220095
704.924290720091 68.5324139795849
705.927645560091 17.7894712523576
706.922243820091 100
707.925598660091 25.9577479025574
708.920196920091 64.8517130268955
709.923551760091 16.8340441780115
710.918150020091 15.7715425594605

NAME: Abamectin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C48H72O14
charge: 1
ionization_mode: positive
precursor_mz: 873.499482984
group: PM4+
Num Peaks: 3
873.499483436091 100
874.502838276091 51.9154958051147
875.506193116091 13.1953415750491

NAME: Acetamiprid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H11N4Cl1
charge: 1
ionization_mode: positive
precursor_mz: 223.074500032
retention_time: 4.13
group: PM4+
Num Peaks: 3
223.074500554091 100
224.077855394091 10.8157282927322
225.071550444091 31.9957761351637

NAME: Ametryn (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H17N5S1
charge: 1
ionization_mode: positive
precursor_mz: 228.127742544
retention_time: 5.66
group: PM4+
Num Peaks: 1
228.127742776091 100

NAME: Amitraz (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H23N3
charge: 1
ionization_mode: positive
precursor_mz: 294.196473736
retention_time: 7.97
group: PM4+
Num Peaks: 2
294.196474218091 100
295.199829058091 20.5498837561912

NAME: Azoxystrobin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C22H17N3O5
charge: 1
ionization_mode: positive
precursor_mz: 404.124096644
retention_time: 7.51
group: PM4+
Num Peaks: 2
404.124097126091 100
405.127451966091 23.7946022440109

NAME: Benalaxyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H23N1O3
charge: 1
ionization_mode: positive
precursor_mz: 326.175069596
retention_time: 7.6
group: PM4+
Num Peaks: 2
326.175070058091 100
327.178424898091 21.6314565854645

NAME: Benzoximate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H18N1O5Cl1
charge: 1
ionization_mode: positive
precursor_mz: 364.094626356
retention_time: 7.68
group: PM4+
Num Peaks: 3
364.094626848091 100
365.097981688091 19.468310926918
366.091676738091 31.9957761351637

NAME: Boscalid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H12N2O1Cl2
charge: 1
ionization_mode: positive
precursor_mz: 343.039944364
retention_time: 7.4
group: PM4+
Num Peaks: 5
343.039944896091 100
344.043299736091 19.468310926918
345.036994786091 63.9915522703273
346.040349626091 12.4580743629486
347.034044676091 10.2372969049151

NAME: Butafenacil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H18N2O6Cl1F3
charge: 1
ionization_mode: positive
precursor_mz: 475.087824636
retention_time: 7.31
group: PM4+
Num Peaks: 3
475.087825078091 100
476.091179918091 21.6314565854645
477.084874968091 31.9957761351637

NAME: Carbetamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H16N2O3
charge: 1
ionization_mode: positive
precursor_mz: 237.123368372
retention_time: 4.92
group: PM4+
Num Peaks: 2
237.123368844091 100
238.126723684091 12.9788739512787

NAME: Carfentrazone ethyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H14N3O3Cl2F3
charge: 1
ionization_mode: positive
precursor_mz: 412.043707328
retention_time: 7.43
group: PM4+
Num Peaks: 5
412.043707810091 100
413.047062650091 16.2235924390984
414.040757700091 63.9915522703273
415.044112540091 10.3817286357905
416.037807590091 10.2372969049151

NAME: Chlorantraniliprole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H14N5O2Br1Cl2
charge: 1
ionization_mode: positive
precursor_mz: 481.978068148
retention_time: 7.3
group: PM4+
Num Peaks: 9
481.978069510091 100
482.981424350091 19.468310926918
483.975119400091 63.9915522703273
483.976022610091 97.2775695403433
484.978474240091 12.4580743629486
484.979377450091 18.9382997002629
485.972169290091 10.2372969049151
485.973072500091 62.2494267597128
486.976427340091 12.118911951805

NAME: Clofentezine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H8N4Cl2
charge: 1
ionization_mode: positive
precursor_mz: 303.019877616
retention_time: 7.93
group: PM4+
Num Peaks: 4
303.019878168091 100
304.023233008091 15.1420196098251
305.016928058091 63.9915522703273
307.013977948091 10.2372969049151

NAME: Cymoxanil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C7H10N4O3
charge: 1
ionization_mode: positive
precursor_mz: 199.08256618
retention_time: 3.61
group: PM4+
Num Peaks: 1
199.082566672091 100

NAME: Cyprodinil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H15N3
charge: 1
ionization_mode: positive
precursor_mz: 226.13387348
retention_time: 7.39
group: PM4+
Num Peaks: 2
226.133873962091 100
227.137228802091 15.1420196098251

NAME: Cyromazine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H10N6
charge: 1
ionization_mode: positive
precursor_mz: 167.10397032
retention_time: 0.81
group: PM4+
Num Peaks: 1
167.103970832091 100

NAME: Dimoxystrobin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H22N2O3
charge: 1
ionization_mode: positive
precursor_mz: 327.170318564
retention_time: 7.58
group: PM4+
Num Peaks: 2
327.170319036091 100
328.173673876091 20.5498837561912

NAME: Dinotefuran (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C7H14N4O3
charge: 1
ionization_mode: positive
precursor_mz: 203.113866308
retention_time: 1.54
group: PM4+
Num Peaks: 1
203.113866800091 100

NAME: Doramectin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C50H74O14
charge: 1
ionization_mode: positive
precursor_mz: 899.515133048
group: PM4+
Num Peaks: 3
899.515133500091 100
900.518488340091 54.0786414636612
901.521843180091 14.3300473665205

NAME: Eprinomectin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C49H73N1O14
charge: 1
ionization_mode: positive
precursor_mz: 900.510382016
group: PM4+
Num Peaks: 3
900.510382478091 100
901.513737318091 52.997068634388
902.517092158091 13.7568454718597

NAME: Famoxadon (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C22H18N2O4
charge: 1
ionization_mode: positive
precursor_mz: 375.133933056
group: PM4+
Num Peaks: 2
375.133933528091 100
376.137288368091 23.7946022440109

NAME: Fenazaquin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H22N2O1
charge: 1
ionization_mode: positive
precursor_mz: 307.180489324
retention_time: 9.68
group: PM4+
Num Peaks: 2
307.180489796091 100
308.183844636091 21.6314565854645

NAME: Fenhexamid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H17N1O2Cl2
charge: 1
ionization_mode: positive
precursor_mz: 302.070910144
retention_time: 7.28
group: PM4+
Num Peaks: 4
302.070910666091 100
303.074265506091 15.1420196098251
304.067960556091 63.9915522703273
306.065010446091 10.2372969049151

NAME: Fenpyroximate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H27N3O4
charge: 1
ionization_mode: positive
precursor_mz: 422.207432344
retention_time: 8.51
group: PM4+
Num Peaks: 2
422.207432826091 100
423.210787666091 25.9577479025574

NAME: Flonicamid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H6N3O1F3
charge: 1
ionization_mode: positive
precursor_mz: 230.053572472
retention_time: 1.75
group: PM4+
Num Peaks: 1
230.053572894091 100

NAME: Fluazinam (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H4N4O4Cl2F6
charge: 1
ionization_mode: positive
precursor_mz: 464.958655288
group: PM4+
Num Peaks: 4
464.958655720091 100
465.962010560091 14.0604467805519
466.955705610091 63.9915522703273
468.952755500091 10.2372969049151

NAME: Fludioxonil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H6N2O2F2
charge: 1
ionization_mode: positive
precursor_mz: 249.047009872
retention_time: 7.07
group: PM4+
Num Peaks: 2
249.047010304091 100
250.050365144091 12.9788739512787

NAME: Fluoxastrobin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C21H16N4O5Cl1F1
charge: 1
ionization_mode: positive
precursor_mz: 459.086601512
retention_time: 7.62
group: PM4+
Num Peaks: 3
459.086602014091 100
460.089956854091 22.7130294147377
461.083651904091 31.9957761351637

NAME: Flutolanil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H16N1O2F3
charge: 1
ionization_mode: positive
precursor_mz: 324.120589412
retention_time: 7.01
group: PM4+
Num Peaks: 2
324.120589814091 100
325.123944654091 18.3867380976448

NAME: Furalaxyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H19N1O4
charge: 1
ionization_mode: positive
precursor_mz: 302.138684088
retention_time: 7.04
group: PM4+
Num Peaks: 2
302.138684550091 100
303.142039390091 18.3867380976448

NAME: Halofenozide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H19N2O2Cl1
charge: 1
ionization_mode: positive
precursor_mz: 331.120781528
retention_time: 7.09
group: PM4+
Num Peaks: 3
331.120782030091 100
332.124136870091 19.468310926918
333.117831920091 31.9957761351637

NAME: Imazalil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H14N2O1Cl2
charge: 1
ionization_mode: positive
precursor_mz: 297.055594428
retention_time: 5.14
group: PM4+
Num Peaks: 4
297.055594960091 100
298.058949800091 15.1420196098251
299.052644850091 63.9915522703273
301.049694740091 10.2372969049151

NAME: Imidacloprid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H10N5O2Cl1
charge: 1
ionization_mode: positive
precursor_mz: 256.05957824
retention_time: 3.88
group: PM4+
Num Peaks: 2
256.059578772091 100
258.056628662091 31.9957761351637

NAME: Ivermectin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C48H74O14
charge: 1
ionization_mode: positive
precursor_mz: 875.515133048
group: PM4+
Num Peaks: 3
875.515133500091 100
876.518488340091 51.9154958051147
877.521843180091 13.1953415750491

NAME: Kresoxim methyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H19N1O4
charge: 1
ionization_mode: positive
precursor_mz: 314.138684088
retention_time: 7.6
group: PM4+
Num Peaks: 2
314.138684550091 100
315.142039390091 19.468310926918

NAME: Mandipropamid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C23H22N1O4Cl1
charge: 1
ionization_mode: positive
precursor_mz: 412.131011864
retention_time: 7.54
group: PM4+
Num Peaks: 3
412.131012356091 100
413.134367196091 24.8761750732841
414.128062246091 31.9957761351637

NAME: Mepanipyrim (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H13N3
charge: 1
ionization_mode: positive
precursor_mz: 224.118223416
retention_time: 7.5
group: PM4+
Num Peaks: 2
224.118223898091 100
225.121578738091 15.1420196098251

NAME: Mepronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H19N1O2
charge: 1
ionization_mode: positive
precursor_mz: 270.148854848
retention_time: 7.26
group: PM4+
Num Peaks: 2
270.148855310091 100
271.152210150091 18.3867380976448

NAME: Metaflumizone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C24H16N4O2F6
charge: 1
ionization_mode: positive
precursor_mz: 507.125021072
retention_time: 7.64
group: PM4+
Num Peaks: 2
507.125021444091 100
508.128376284091 25.9577479025574

NAME: Metalaxyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H21N1O4
charge: 1
ionization_mode: positive
precursor_mz: 280.154334152
retention_time: 6.64
group: PM4+
Num Peaks: 2
280.154334614091 100
281.157689454091 16.2235924390984

NAME: Methoxyfenozide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C22H28N2O3
charge: 1
ionization_mode: positive
precursor_mz: 369.217268756
retention_time: 7.21
group: PM4+
Num Peaks: 2
369.217269228091 100
370.220624068091 23.7946022440109

NAME: Moxidectin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C37H53N1O8
charge: 1
ionization_mode: positive
precursor_mz: 640.384393656
retention_time: 8.67
group: PM4+
Num Peaks: 2
640.384394118091 100
641.387748958091 40.0181946831093

NAME: Myclobutanil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H17N4Cl1
charge: 1
ionization_mode: positive
precursor_mz: 289.121450224
retention_time: 7.08
group: PM4+
Num Peaks: 3
289.121450746091 100
290.124805586091 16.2235924390984
291.118500636091 31.9957761351637

NAME: Nitenpyram (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C11H15N4O2Cl1
charge: 1
ionization_mode: positive
precursor_mz: 271.0956294
retention_time: 1.69
group: PM4+
Num Peaks: 3
271.095629922091 100
272.098984762091 11.8973011220055
273.092679812091 31.9957761351637

NAME: Oxadixyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H18N2O4
charge: 1
ionization_mode: positive
precursor_mz: 279.133933056
retention_time: 5.4
group: PM4+
Num Peaks: 2
279.133933528091 100
280.137288368091 15.1420196098251

NAME: Picoxystrobin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H16N1O4F3
charge: 1
ionization_mode: positive
precursor_mz: 368.110418652
retention_time: 7.33
group: PM4+
Num Peaks: 2
368.110419054091 100
369.113773894091 19.468310926918

NAME: Piperonyl butoxide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H30O5
charge: 1
ionization_mode: positive
precursor_mz: 339.21660006
group: PM4+
Num Peaks: 2
339.216600512091 100
340.219955352091 20.5498837561912

NAME: Prochloraz (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H16N3O2Cl3
charge: 1
ionization_mode: positive
precursor_mz: 376.038085792
retention_time: 7.67
group: PM4+
Num Peaks: 5
376.038086364091 100
377.041441204091 16.2235924390984
378.035136254091 95.987328405491
379.038491094091 15.5725929536857
380.032186144091 30.7118907147453

NAME: Prometon (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H19N5O1
charge: 1
ionization_mode: positive
precursor_mz: 226.166236228
retention_time: 4.22
group: PM4+
Num Peaks: 2
226.166236730091 100
227.169591570091 10.8157282927322

NAME: Pymetrozine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H11N5O1
charge: 1
ionization_mode: positive
precursor_mz: 218.103635972
retention_time: 1.47
group: PM4+
Num Peaks: 2
218.103636474091 100
219.106991314091 10.8157282927322

NAME: Pyracarbolid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H15N1O2
charge: 1
ionization_mode: positive
precursor_mz: 218.11755472
retention_time: 5.83
group: PM4+
Num Peaks: 2
218.117555182091 100
219.120910022091 14.0604467805519

NAME: Pyrimethanil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H13N3
charge: 1
ionization_mode: positive
precursor_mz: 200.118223416
retention_time: 6.88
group: PM4+
Num Peaks: 2
200.118223898091 100
201.121578738091 12.9788739512787

NAME: Pyriproxyfen (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H19N1O3
charge: 1
ionization_mode: positive
precursor_mz: 322.143769468
retention_time: 8.01
group: PM4+
Num Peaks: 2
322.143769930091 100
323.147124770091 21.6314565854645

NAME: Quinoxyfen (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C15H8N1O1Cl2F1
charge: 1
ionization_mode: positive
precursor_mz: 308.003973456
retention_time: 8.34
group: PM4+
Num Peaks: 5
308.003973958091 100
309.007328798091 16.2235924390984
310.001023848091 63.9915522703273
311.004378688091 10.3817286357905
311.998073738091 10.2372969049151

NAME: Rotenone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C23H22O6
charge: 1
ionization_mode: positive
precursor_mz: 395.148914424
retention_time: 8.44
group: PM4+
Num Peaks: 2
395.148914876091 100
396.152269716091 24.8761750732841

NAME: Secbumeton (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H19N5O1
charge: 1
ionization_mode: positive
precursor_mz: 226.166236228
retention_time: 4.22
group: PM4+
Num Peaks: 2
226.166236730091 100
227.169591570091 10.8157282927322

NAME: Spiroxamine (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H35N1O2
charge: 1
ionization_mode: positive
precursor_mz: 298.27405536
retention_time: 5.76
group: PM4+
Num Peaks: 2
298.274055822091 100
299.277410662091 19.468310926918

NAME: Tebufenozide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C22H28N2O2
charge: 1
ionization_mode: positive
precursor_mz: 353.222354136
retention_time: 7.29
group: PM4+
Num Peaks: 2
353.222354608091 100
354.225709448091 23.7946022440109

NAME: Tebufenpyrad (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H24N3O1Cl1
charge: 1
ionization_mode: positive
precursor_mz: 334.168066068
retention_time: 7.71
group: PM4+
Num Peaks: 3
334.168066580091 100
335.171421420091 19.468310926918
336.165116470091 31.9957761351637

NAME: Terbumeton (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H19N5O1
charge: 1
ionization_mode: positive
precursor_mz: 226.166236228
retention_time: 4.22
group: PM4+
Num Peaks: 2
226.166236730091 100
227.169591570091 10.8157282927322

NAME: Triadimefon (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H16N3O2Cl1
charge: 1
ionization_mode: positive
precursor_mz: 294.100380432
retention_time: 7.19
group: PM4+
Num Peaks: 3
294.100380944091 100
295.103735784091 15.1420196098251
296.097430834091 31.9957761351637

NAME: Trifloxystrobin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C20H19N2O4F3
charge: 1
ionization_mode: positive
precursor_mz: 409.136967748
retention_time: 7.58
group: PM4+
Num Peaks: 2
409.136968160091 100
410.140323000091 21.6314565854645

NAME: Zoxamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H16N1O2Cl3
charge: 1
ionization_mode: positive
precursor_mz: 336.031937792
retention_time: 7.57
group: PM4+
Num Peaks: 5
336.031938344091 100
337.035293184091 15.1420196098251
338.028988234091 95.987328405491
339.032343074091 14.5344200901067
340.026038124091 30.7118907147453

NAME: Acibenzolar-S-methyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H6N2O1S2
charge: 1
ionization_mode: positive
precursor_mz: 210.999430812
retention_time: 7.84
group: PM5+
Num Peaks: 1
210.999430744091 100

NAME: Bupirimate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H24N4O3S1
charge: 1
ionization_mode: positive
precursor_mz: 317.164187628
retention_time: 7.1
group: PM5+
Num Peaks: 2
317.164187850091 100
318.167542690091 14.0604467805519

NAME: Buprofezin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H23N3O1S1
charge: 1
ionization_mode: positive
precursor_mz: 306.163459356
retention_time: 7.55
group: PM5+
Num Peaks: 2
306.163459568091 100
307.166814408091 17.3051652683716

NAME: Carboxin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H13N1O2S1
charge: 1
ionization_mode: positive
precursor_mz: 236.073975656
retention_time: 6.69
group: PM5+
Num Peaks: 2
236.073975848091 100
237.077330688091 12.9788739512787

NAME: Clethodim (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H26N1O3Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 360.139468372
retention_time: 7.81
group: PM5+
Num Peaks: 3
360.139468594091 100
361.142823434091 18.3867380976448
362.136518484091 31.9957761351637

NAME: Clothianidin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H8N5O2Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 250.015999176
retention_time: 3.5
group: PM5+
Num Peaks: 2
250.015999438091 100
252.013049328091 31.9957761351637

NAME: Cyazofamid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H13N4O2Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 325.052050336
retention_time: 7.4
group: PM5+
Num Peaks: 3
325.052050588091 100
326.055405428091 14.0604467805519
327.049100478091 31.9957761351637

NAME: Ethiprole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H9N4O1Cl2F3S1
charge: 1
ionization_mode: positive
precursor_mz: 396.989897928
retention_time: 6.87
group: PM5+
Num Peaks: 4
396.989898150091 100
397.993252990091 14.0604467805519
398.986948040091 63.9915522703273
400.983997930091 10.2372969049151

NAME: Ethofumesate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H18O5S1
charge: 1
ionization_mode: positive
precursor_mz: 287.094770676
retention_time: 6.95
group: PM5+
Num Peaks: 2
287.094770858091 100
288.098125698091 14.0604467805519

NAME: Fenamidone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H17N3O1S1
charge: 1
ionization_mode: positive
precursor_mz: 312.116509164
retention_time: 7.28
group: PM5+
Num Peaks: 2
312.116509376091 100
313.119864216091 18.3867380976448

NAME: Fipronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4N4O1Cl2F6S1
charge: 1
ionization_mode: positive
precursor_mz: 436.945982428
retention_time: 7.08
group: QCmix+
Num Peaks: 4
436.945982590091 100
437.949337430091 12.9788739512787
438.943032480091 63.9915522703273
440.940082370091 10.2372969049151

NAME: Fipronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4N4O1Cl2F6S1
charge: 1
ionization_mode: positive
precursor_mz: 436.945982428
retention_time: 7.08
group: PM5+
Num Peaks: 4
436.945982590091 100
437.949337430091 12.9788739512787
438.943032480091 63.9915522703273
440.940082370091 10.2372969049151

NAME: Flubendiamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C23H22N2O4F7I1S1
charge: 1
ionization_mode: positive
precursor_mz: 683.030599724
retention_time: 7.31
group: PM5+
Num Peaks: 2
683.030599786091 100
684.033954626091 24.8761750732841

NAME: Flufenacet (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H13N3O2F4S1
charge: 1
ionization_mode: positive
precursor_mz: 364.073736536
retention_time: 7.14
group: PM5+
Num Peaks: 2
364.073736668091 100
365.077091508091 15.1420196098251

NAME: Hexythiazox (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C17H21N2O2Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 353.108502592
retention_time: 8.01
group: PM5+
Num Peaks: 3
353.108502824091 100
354.111857664091 18.3867380976448
355.105552714091 31.9957761351637

NAME: Mefenacet (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H14N2O2S1
charge: 1
ionization_mode: positive
precursor_mz: 299.084874688
retention_time: 7.73
group: PM5+
Num Peaks: 2
299.084874890091 100
300.088229730091 17.3051652683716

NAME: Mesotrione (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H13N1O7S1
charge: 1
ionization_mode: positive
precursor_mz: 340.048548756
group: PM5+
Num Peaks: 2
340.048548948091 100
341.051903788091 15.1420196098251

NAME: Methoprotryne (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C11H21N5O1S1
charge: 1
ionization_mode: positive
precursor_mz: 272.153957292
retention_time: 6.34
group: PM5+
Num Peaks: 2
272.153957524091 100
273.157312364091 11.8973011220055

NAME: Metribuzin (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H14N4O1S1
charge: 1
ionization_mode: positive
precursor_mz: 215.096108068
retention_time: 5.56
group: PM5+
Num Peaks: 1
215.096108290091 100

NAME: Prometryne (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H19N5S1
charge: 1
ionization_mode: positive
precursor_mz: 242.143392608
retention_time: 6.31
group: PM5+
Num Peaks: 2
242.143392840091 100
243.146747680091 10.8157282927322

NAME: Propargite (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H26O4S1
charge: 1
ionization_mode: positive
precursor_mz: 351.162456312
retention_time: 7.69
group: PM5+
Num Peaks: 2
351.162456494091 100
352.165811334091 20.5498837561912

NAME: Prothioconazole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H15N3O1Cl2S1
charge: 1
ionization_mode: positive
precursor_mz: 344.03856446
group: PM5+
Num Peaks: 4
344.038564732091 100
345.041919572091 15.1420196098251
346.035614622091 63.9915522703273
348.032664512091 10.2372969049151

NAME: Pyridaben (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H25N2O1Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 365.1448881
retention_time: 8.08
group: PM5+
Num Peaks: 3
365.144888332091 100
366.148243172091 20.5498837561912
367.141938222091 31.9957761351637

NAME: Simetryn (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H15N5S1
charge: 1
ionization_mode: positive
precursor_mz: 214.11209248
retention_time: 4.97
group: PM5+
Num Peaks: 1
214.112092712091 100

NAME: Sulfentrazone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C11H10N4O3Cl2F2S1
charge: 1
ionization_mode: positive
precursor_mz: 386.98914898
retention_time: 5.92
group: PM5+
Num Peaks: 4
386.989149222091 100
387.992504062091 11.8973011220055
388.986199112091 63.9915522703273
390.983249002091 10.2372969049151

NAME: Terbutryn (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H19N5S1
charge: 1
ionization_mode: positive
precursor_mz: 242.143392608
retention_time: 6.31
group: PM5+
Num Peaks: 2
242.143392840091 100
243.146747680091 10.8157282927322

NAME: Thiabendazole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H7N3S1
charge: 1
ionization_mode: positive
precursor_mz: 202.043344224
retention_time: 3.3
group: PM5+
Num Peaks: 2
202.043344436091 100
203.046699276091 10.8157282927322

NAME: Thiacloprid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H9N4Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 253.030920968
retention_time: 5.32
group: PM5+
Num Peaks: 3
253.030921220091 100
254.034276060091 10.8157282927322
255.027971110091 31.9957761351637

NAME: Thiamethoxam (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H10N5O3Cl1S1
charge: 1
ionization_mode: positive
precursor_mz: 292.02656386
retention_time: 2.88
group: PM5+
Num Peaks: 2
292.026564122091 100
294.023614012091 31.9957761351637

NAME: Thiofanox (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H18N2O2S1
charge: 1
ionization_mode: positive
precursor_mz: 219.116174816
group: PM5+
Num Peaks: 1
219.116175018091 100

NAME: Tricyclazole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H7N3S1
charge: 1
ionization_mode: positive
precursor_mz: 190.043344224
group: PM5+
Num Peaks: 1
190.043344436091 100