Mercurial > repos > recetox > isolib

view test-data/test0.msp @ 4:2b1118bce0b1 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit e21ab1b7f16bc0a58b33b8e46f828e150372c307
author recetox
date Fri, 01 Nov 2024 08:45:59 +0000
parents 8a1893635ac0
children
line wrap: on
line source

NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C8H6Cl2O3
charge: -1
ionization_mode: negative
precursor_mz: 218.962123412
retention_time: 484.2
Num Peaks: 5
218.962123019909 100
219.965477859909 8.65258263418579
220.959172909909 63.9915522703273
221.962527749909 5.53692193908827
222.956222799909 10.2372969049151

NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N3O1
charge: -1
ionization_mode: negative
precursor_mz: 180.1142361
retention_time: 451.8
Num Peaks: 3
180.114235677909 100
181.111270637909 1.09598940142117
181.117590517909 9.73415546345901

NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C5H2Cl3N1O1
charge: -1
ionization_mode: negative
precursor_mz: 195.912920724
retention_time: 499.2
Num Peaks: 7
195.912920371909 100
196.916275211909 5.40786414636612
197.909970261909 95.987328405491
198.913325101909 5.19086431789525
199.907020151909 30.7118907147453
200.910374991909 1.66085732663385
201.904070041909 3.27550259998867

NAME: 3-phenoxybenzoic acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C13H10O3
charge: -1
ionization_mode: negative
precursor_mz: 213.05571818
retention_time: 517.8
Num Peaks: 2
213.055717727909 100
214.059072567909 14.0604467805519

NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C13H9F1O3
charge: -1
ionization_mode: negative
precursor_mz: 231.046296368
retention_time: 532.2
Num Peaks: 2
231.046295895909 100
232.049650735909 14.0604467805519

NAME: 4-nitrophenol (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C6H5N1O3
charge: -1
ionization_mode: negative
precursor_mz: 138.01966702
retention_time: 165
Num Peaks: 2
138.019666577909 100
139.023021417909 6.48943697563934

NAME: 6-Chloronicotinic acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C6H4Cl1N1O2
charge: -1
ionization_mode: negative
precursor_mz: 155.985780048
retention_time: 172.2
Num Peaks: 4
155.985779635909 100
156.989134475909 6.48943697563934
157.982829525909 31.9957761351637
158.986184365909 2.0763457271581

NAME: Acetochlor mercapturate (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C19H28N2O5S1
charge: -1
ionization_mode: negative
precursor_mz: 395.164616996
retention_time: 607.2
Num Peaks: 5
395.164616293909 100
396.167971133909 20.5498837561912
397.160412433909 4.47415517422887
397.168862073909 1.02749681726596
397.171325973909 2.00035763238777

NAME: Alachlor mercapturate (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C19H28N2O5S1
charge: -1
ionization_mode: negative
precursor_mz: 395.164616996
retention_time: 607.2
Num Peaks: 5
395.164616293909 100
396.167971133909 20.5498837561912
397.160412433909 4.47415517422887
397.168862073909 1.02749681726596
397.171325973909 2.00035763238777

NAME: Bentazone (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C10H12N2O3S1
charge: -1
ionization_mode: negative
precursor_mz: 239.049587244
retention_time: 747.6
Num Peaks: 3
239.049586541909 100
240.052941381909 10.8157282927322
241.045382681909 4.47415517422887

NAME: Diethylthiophosphate (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C4H11O3P1S1
charge: -1
ionization_mode: negative
precursor_mz: 169.009375842
retention_time: 177
Num Peaks: 3
169.009374979909 100
170.012729819909 4.32629131709289
171.005171119909 4.47415517422887

NAME: Fenhexamid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C14H17Cl2N1O2
charge: -1
ionization_mode: negative
precursor_mz: 300.056358144
retention_time: 689.4
Num Peaks: 7
300.056357761909 100
301.059712601909 15.1420196098251
302.053407651909 63.9915522703273
302.063067441909 1.0645178043701
303.056762491909 9.68961339340446
304.050457541909 10.2372969049151
305.053812381909 1.55013350485826

NAME: Fenvalerate free acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C11H13Cl1O2
charge: -1
ionization_mode: negative
precursor_mz: 211.053131336
retention_time: 585
Num Peaks: 4
211.053130913909 100
212.056485753909 11.8973011220055
213.050180803909 31.9957761351637
214.053535643909 3.80663383312318

NAME: Fipronil (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C12H4Cl2F6N4O1S1
charge: -1
ionization_mode: negative
precursor_mz: 434.931430428
retention_time: 750
Num Peaks: 9
434.931429685909 100
435.928464645909 1.4613192018949
435.934784525909 12.9788739512787
436.927225825909 4.47415517422887
436.928479575909 63.9915522703273
437.931834415909 8.3053829086324
438.924275715909 2.86308134697222
438.925529465909 10.2372969049151
439.928884305909 1.32868586130708

NAME: Fipronil sulfone (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C12H4Cl2F6N4O2S1
charge: -1
ionization_mode: negative
precursor_mz: 450.926345048
retention_time: 771
Num Peaks: 9
450.926344305909 100
451.923379265909 1.4613192018949
451.929699145909 12.9788739512787
452.922140445909 4.47415517422887
452.923394195909 63.9915522703273
453.926749035909 8.3053829086324
454.919190335909 2.86308134697222
454.920444085909 10.2372969049151
455.923798925909 1.32868586130708

NAME: Hydroxy-tebuconazole (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C16H22Cl1N3O2
charge: -1
ionization_mode: negative
precursor_mz: 322.132778624
retention_time: 696.6
Num Peaks: 6
322.132778231909 100
323.129813191909 1.09598940142117
323.136133071909 17.3051652683716
324.129828121909 31.9957761351637
324.139487911909 1.4037597420265
325.133182961909 5.53692193908827

NAME: Fluopyram (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C16H11Cl1F6N2O1
charge: -1
ionization_mode: negative
precursor_mz: 395.039133972
retention_time: 725.4
Num Peaks: 5
395.039133449909 100
396.042488289909 17.3051652683716
397.036183339909 31.9957761351637
397.045843129909 1.4037597420265
398.039538179909 5.53692193908827

NAME: Mecoprop (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C10H11Cl1O3
charge: -1
ionization_mode: negative
precursor_mz: 213.032395892
retention_time: 544.8
Num Peaks: 4
213.032395469909 100
214.035750309909 10.8157282927322
215.029445359909 31.9957761351637
216.032800199909 3.46057621193017

NAME: p-Toluenesulfonamide (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C7H9N1O2S1
charge: -1
ionization_mode: negative
precursor_mz: 170.028123528
retention_time: 362.4
Num Peaks: 3
170.028122815909 100
171.031477655909 7.57100980491256
172.023918955909 4.47415517422887

NAME: Triclosan (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C12H7Cl3O2
charge: -1
ionization_mode: negative
precursor_mz: 286.943886504
retention_time: 811.8
Num Peaks: 7
286.943886141909 100
287.947240981909 12.9788739512787
288.940936031909 95.987328405491
289.944290871909 12.4580743629486
290.937985921909 30.7118907147453
291.941340761909 3.98605758392125
292.935035811909 3.27550259998867

NAME: Triclosan glucuronide (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C18H15Cl3O8
charge: -1
ionization_mode: negative
precursor_mz: 462.97597448
retention_time: 665.4
Num Peaks: 11
462.975974117909 100
463.979328957909 19.468310926918
464.973024007909 95.987328405491
464.980219897909 1.64399490762553
464.982683797909 1.78979367108379
465.976378847909 18.6871115444229
466.970073897909 30.7118907147453
466.977269787909 1.57802679095207
466.979733687909 1.71797512884389
467.973428737909 5.97908637588188
468.967123787909 3.27550259998867

NAME: Triclosan sulfate (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C12H7Cl3O5S1
charge: -1
ionization_mode: negative
precursor_mz: 366.900701364
retention_time: 695.4
Num Peaks: 11
366.900700731909 100
367.904055571909 12.9788739512787
368.896496871909 4.47415517422887
368.897750621909 95.987328405491
368.904946511909 1.02749681726596
369.901105461909 12.4580743629486
370.893546761909 4.29462202045833
370.894800511909 30.7118907147453
371.898155351909 3.98605758392125
372.890596651909 1.37409764751729
372.891850401909 3.27550259998867

NAME: acetamiprid-N-desmethyl (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C9H9N4Cl1
charge: -1
ionization_mode: negative
precursor_mz: 207.044297968
retention_time: 402.6
Num Peaks: 5
207.044297585909 100
208.041332545909 1.4613192018949
208.047652425909 9.73415546345901
209.041347475909 31.9957761351637
210.044702315909 3.11451859073715