annotate test-data/test3.msp @ 5:964b4559eb1b draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169

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 0.522497733874767
219.965477859909 0.0452095481852623
220.959172909909 0.334354410483747
221.962527749909 0.028930291658151
222.956222799909 0.053489644338213

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: 2
180.114235677909 0.894221400895406
181.117590517909 0.0870449013506799

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: 5
195.912920371909 0.409514855421874
196.916275211909 0.0221460070404026
197.909970261909 0.393082369143066
198.913325101909 0.0212573605065744
199.907020151909 0.125769754857813

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 0.862272901176545
214.059072567909 0.121239422373049

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 0.862372073965051
232.049650735909 0.121253366510198

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 0.926861177685563
139.023021417909 0.0601480719775732

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: 3
155.985779635909 0.70398146431364
156.989134475909 0.0456844334468166
157.982829525909 0.22524433335484

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: 2
395.164616293909 0.757026298222216
396.167971133909 0.155568024288463

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: 2
395.164616293909 0.757026298222216
396.167971133909 0.155568024288463

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: 2
239.049586541909 0.839597762562577
240.052941381909 0.0908086127506274

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: 1
169.009374979909 0.902236924603131

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: 5
300.056357761909 0.488625306023648
301.059712601909 0.0739877396566688
302.053407651909 0.31267891811017
303.056762491909 0.047345903096031
304.050457541909 0.0500220233301908

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: 3
211.053130913909 0.668860370672033
212.056485753909 0.0795763323846136
213.050180803909 0.21400706685705

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: 5
434.931429685909 0.470925930271005
435.934784525909 0.0611208828937603
436.928479575909 0.301352812823896
437.931834415909 0.0391122017250462
438.925529465909 0.0482100856840762

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: 5
450.926344305909 0.469781580260447
451.929699145909 0.0609723591483285
452.923394195909 0.300620525488734
453.926749035909 0.0390171590748543
454.920444085909 0.0480929351758639

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: 4
322.132778231909 0.626289083545843
323.136133071909 0.108380360965378
324.129828121909 0.200386053130296
325.133182961909 0.0346771376689646

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: 4
395.039133449909 0.630905904516993
396.042488289909 0.10917930946458
397.036183339909 0.201863240832787
398.039538179909 0.0349327674422047

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: 3
213.032395469909 0.674606823518754
214.035750309909 0.0729636410760201
215.029445359909 0.215845689045599

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: 2
170.028122815909 0.872725009190018
171.031477655909 0.0660740960157004

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: 5
286.943886141909 0.380052056320174
287.947240981909 0.049326477339038
288.940936031909 0.364801815411867
289.944290871909 0.0473471677942825
290.937985921909 0.116721172196194

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: 6
462.975974117909 0.350809905638863
463.979328957909 0.0682967631922016
464.973024007909 0.336733056204569
465.976378847909 0.0655562383756191
466.970073897909 0.107740354836309
467.973428737909 0.0209752272732973

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: 5
366.900700731909 0.35838606486982
367.904055571909 0.0465144756184018
368.897750621909 0.34400520904611
369.901105461909 0.0446480024679274
370.894800511909 0.110067136579695

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: 3
207.044297585909 0.677107477201592
208.047652425909 0.0659106944855082
209.041347475909 0.216645792599876