view test-data/test2.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: 18
218.962123019909 0.522497733874767
219.965477859909 0.0452095481852623
219.966339899909 0.000597098365645753
219.968399765909 0.000300470751114369
220.959172909909 0.334354410483747
220.966368799909 0.00322118855150998
220.968832699909 0.00171140966293144
221.962527749909 0.028930291658151
221.963389789909 0.000382092512757472
221.965449655909 0.000192275897756397
221.969723639909 0.000278716001222334
222.956222799909 0.053489644338213
222.963418689909 0.00206128855566531
222.965882589909 0.00109515760901421
223.959577639909 0.00462823567709596
223.966773529909 0.000178354695607956
224.960468579909 0.000329762635885211
224.962932479909 0.000175202088453698

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: 10
180.114235677909 0.894221400895406
181.111270637909 0.00980057177905359
181.117590517909 0.0870449013506799
181.118452557909 0.000340631867778957
181.120512423909 0.00143986203957616
182.114625477909 0.000954002893280967
182.118481457909 0.00183761928670227
182.120945357909 0.00376581600910654
182.123867263909 0.000140158409391675
183.121836297909 0.000178876718194106

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: 19
195.912920371909 0.409514855421874
196.909955331909 0.00149607980422299
196.916275211909 0.0221460070404026
196.917137251909 0.000155994712210985
197.909970261909 0.393082369143066
197.917166151909 0.000841550421138207
197.919630051909 0.000479050389835858
198.907005221909 0.00143604703488775
198.913325101909 0.0212573605065744
198.914187141909 0.000149735156705158
199.907020151909 0.125769754857813
199.914216041909 0.000807781766435724
199.916679941909 0.00045982767091953
200.904055111909 0.00045947439447834
200.910374991909 0.00680145747992823
201.904070041909 0.0134136697366833
201.911265931909 0.000258456045649445
201.913729831909 0.00014712543219495
202.907424881909 0.00072539303640206

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: 10
213.055717727909 0.862272901176545
214.059072567909 0.121239422373049
214.059934607909 0.000985385594335497
214.061994473909 0.000892555096553828
215.059963507909 0.0053158959694415
215.062427407909 0.0078677559045282
215.063289447909 0.000138549617074768
215.065349313909 0.000125497234338055
216.063318347909 0.000747438723692826
216.065782247909 0.000312016870502028

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: 10
231.046295895909 0.862372073965051
232.049650735909 0.121253366510198
232.050512775909 0.000985498926712069
232.052572641909 0.00079347355750696
233.050541675909 0.00531650736778879
233.053005575909 0.00786866080052026
233.053867615909 0.000138565552113261
233.055927481909 0.000111565927271018
234.053896515909 0.000747524689032064
234.056360415909 0.000312052756569034

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: 9
138.019666577909 0.926861177685563
139.016701537909 0.00338610009110708
139.023021417909 0.0601480719775732
139.023883457909 0.00105919558783999
139.025943323909 0.000426405178330867
140.020056377909 0.00021973883134446
140.023912357909 0.00571408146071575
140.026376257909 0.00162636300960283
141.027267197909 0.00037081171512984

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: 15
155.985779635909 0.70398146431364
156.982814595909 0.00257185407894903
156.989134475909 0.0456844334468166
156.989996515909 0.000536329192816912
156.992056381909 0.000242901538865175
157.982829525909 0.22524433335484
157.986169435909 0.000166898849558807
157.990025415909 0.00289335485598597
157.992489315909 0.00123527604842044
158.979864485909 0.000822884673623606
158.986184365909 0.0146170890542613
158.987046405909 0.000171602687881229
158.993380255909 0.00018776243986081
159.987075305909 0.000925751342517159
159.989539205909 0.000395236159103901

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: 23
395.164616293909 0.757026298222216
396.161651253909 0.00553128532965769
396.164004103909 0.00597715258097339
396.167971133909 0.155568024288463
396.168833173909 0.00144185367104284
396.170893039909 0.00235083700223524
397.160412433909 0.0338705312921825
397.165006093909 0.00113667270546791
397.167358943909 0.00122829790732022
397.168862073909 0.00777842112009956
397.171325973909 0.0151432333356707
397.172188013909 0.000296299253333681
397.174247879909 0.000483094271256872
398.157447393909 0.000247478288778242
398.163767273909 0.00696035480814789
398.166689179909 0.000105180095373195
398.168360933909 0.000110645488260952
398.170713783909 0.000119564427852963
398.172216913909 0.00159845649824749
398.174680813909 0.000928115550981669
399.164658213909 0.000348018631018245
399.167122113909 0.00067753175783346
399.175571753909 0.000155596240555173

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: 23
395.164616293909 0.757026298222216
396.161651253909 0.00553128532965769
396.164004103909 0.00597715258097339
396.167971133909 0.155568024288463
396.168833173909 0.00144185367104284
396.170893039909 0.00235083700223524
397.160412433909 0.0338705312921825
397.165006093909 0.00113667270546791
397.167358943909 0.00122829790732022
397.168862073909 0.00777842112009956
397.171325973909 0.0151432333356707
397.172188013909 0.000296299253333681
397.174247879909 0.000483094271256872
398.157447393909 0.000247478288778242
398.163767273909 0.00696035480814789
398.166689179909 0.000105180095373195
398.168360933909 0.000110645488260952
398.170713783909 0.000119564427852963
398.172216913909 0.00159845649824749
398.174680813909 0.000928115550981669
399.164658213909 0.000348018631018245
399.167122113909 0.00067753175783346
399.175571753909 0.000155596240555173

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: 19
239.049586541909 0.839597762562577
240.046621501909 0.00613460166150343
240.048974351909 0.00662910118877705
240.052941381909 0.0908086127506274
240.053803421909 0.000959472968635121
240.055863287909 0.00106221332417394
241.045382681909 0.0375649067364033
241.049976341909 0.000663501847549648
241.052329191909 0.000716985572828409
241.053832321909 0.00517610417289999
241.056296221909 0.00441972576967827
241.057158261909 0.000103773989329787
241.059218127909 0.000114886107031852
242.042417641909 0.000274471597656486
242.048737521909 0.00406291824602765
242.057187161909 0.000559833363489638
242.059651061909 0.000127473474808605
243.049628461909 0.000231586932675281
243.052092361909 0.000197745389210787

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: 12
169.009374979909 0.902236924603131
170.008762789909 0.00712367294928254
170.012729819909 0.0390333977287112
170.013591859909 0.00103105555905608
170.015651725909 0.00103769179785035
171.005171119909 0.0403674800459344
171.012117629909 0.000308190844262906
171.013620759909 0.00556227341069725
171.016084659909 0.000633261936263838
172.008525959909 0.00174641478415647
172.016975599909 0.000240640151599962
173.009416899909 0.000248864743609468

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: 26
300.056357761909 0.488625306023648
301.053392721909 0.00178509385556032
301.059712601909 0.0739877396566688
301.060574641909 0.000372259823950172
301.062634507909 0.000899173968089843
302.053407651909 0.31267891811017
302.056747561909 0.000270299261662727
302.060603541909 0.00200824378709961
302.063067441909 0.00520150337927961
302.065989347909 0.000136153098574607
303.050442611909 0.00114230926765528
303.056762491909 0.047345903096031
303.057624531909 0.000238214839824503
303.059684397909 0.000575395379791388
303.063958381909 0.000304088668055718
303.066422281909 0.000225032189056067
304.050457541909 0.0500220233301908
304.053797451909 0.000172968693313213
304.057653431909 0.00128510637273745
304.060117331909 0.00332852275379455
305.047492501909 0.000182745358025106
305.053812381909 0.0075743445818888
305.061008271909 0.000194591058967017
305.063472171909 0.000144001590884875
306.054703321909 0.000205589879059898
306.057167221909 0.000532493344456045

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: 16
211.053130913909 0.668860370672033
212.056485753909 0.0795763323846136
212.057347793909 0.000509572142015843
212.059407659909 0.000923133471876671
213.050180803909 0.21400706685705
213.057376693909 0.00274900760824337
213.059840593909 0.00430337994802065
213.062762499909 0.000109827968907191
214.053535643909 0.0254610651663547
214.054397683909 0.000163041561806548
214.056457549909 0.000295363719090424
214.060731533909 0.000327057713019553
214.063195433909 0.000139632564774551
215.054426583909 0.000879566320272165
215.056890483909 0.00137689981441421
216.057781423909 0.000104644653690522

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: 37
434.931429685909 0.470925930271005
435.928464645909 0.00688173104575237
435.930817495909 0.00371822768400099
435.934784525909 0.0611208828937603
435.935646565909 0.000179387765773812
435.937706431909 0.000162488132078686
436.927225825909 0.0210699568760056
436.928479575909 0.301352812823896
436.931819485909 0.000893171198094213
436.934172335909 0.000482584084328037
436.935675465909 0.000967749789042935
436.938139365909 0.00363586774314949
437.924260785909 0.000307899325660044
437.925514535909 0.00440372651924598
437.927867385909 0.00237935161193727
437.930580665909 0.00273464314452554
437.931834415909 0.0391122017250462
437.932696455909 0.000114793015901722
437.934756321909 0.000103978677972211
437.939030305909 0.000125603025283648
437.941494205909 0.000131081858727382
438.924275715909 0.0134829924676446
438.925529465909 0.0482100856840762
438.928869375909 0.000571554114091967
438.931222225909 0.000308813046571056
438.932725355909 0.000619278112101393
438.933935505909 0.000162674364758241
438.935189255909 0.00232664820733748
439.921310675909 0.000197029557919733
439.922564425909 0.000704503239351389
439.924917275909 0.000380646007611929
439.927630555909 0.00174994059723599
439.928884305909 0.0062571262527397
440.921325605909 0.00215699404313427
440.930985395909 0.000104097851154693
440.932239145909 0.000372214575936249
441.924680445909 0.000279953537994986

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: 39
450.926344305909 0.469781580260447
451.923379265909 0.0068650084393112
451.925732115909 0.00370919239072887
451.929699145909 0.0609723591483285
451.930561185909 0.000357903707005964
451.932621051909 0.000162093285917735
452.922140445909 0.0210187568807969
452.923394195909 0.300620525488734
452.926734105909 0.000891000792082844
452.929086955909 0.00048141140500312
452.930590085909 0.00193079631411112
452.933053985909 0.00362703258453364
453.919175405909 0.00030715113029869
453.920429155909 0.00439302546380421
453.922782005909 0.00237356978752027
453.925495285909 0.00272799796168435
453.926749035909 0.0390171590748543
453.927611075909 0.000229028137746161
453.929670941909 0.000103726009784738
453.933944925909 0.000250595619864417
453.936408825909 0.000130763329810674
454.919190335909 0.0134502287959482
454.920444085909 0.0480929351758639
454.923783995909 0.000570165237594724
454.926136845909 0.000308062630867889
454.927639975909 0.00123554653257797
454.928850125909 0.000162279066051879
454.930103875909 0.00232099445219365
455.916225295909 0.000196550776093988
455.917479045909 0.000702791296479765
455.919831895909 0.000379721037813432
455.922545175909 0.0017456882415847
455.923798925909 0.00624192143594554
455.930994815909 0.000160360027072689
456.916240225909 0.00215175254760945
456.924689865909 0.000197661351304713
456.925900015909 0.000103844893376387
456.927153765909 0.000371310094516724
457.919595065909 0.000279273250897658

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: 21
322.132778231909 0.626289083545843
323.129813191909 0.00686406197792023
323.136133071909 0.108380360965378
323.136995111909 0.00047713915163331
323.139054977909 0.00151266209290389
324.129828121909 0.200386053130296
324.133168031909 0.00118783726940255
324.137024011909 0.00257404016012706
324.139487911909 0.00879159402352327
324.142409817909 0.000261768675129027
325.126863081909 0.00219620990423425
325.133182961909 0.0346771376689646
325.134045001909 0.000152664374809813
325.136104867909 0.000483987976927012
325.140378851909 0.000445441903784245
325.142842751909 0.000443741630352703
326.130217921909 0.000380057753568081
326.134073901909 0.000823584127263464
326.136537801909 0.00281293874247893
327.137428741909 0.000142522594347018
327.139892641909 0.000141978578666176

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: 19
395.039133449909 0.630905904516993
396.036168409909 0.00460977456429775
396.042488289909 0.10917930946458
396.043350329909 0.000240328241342921
396.045410195909 0.000725625237096808
397.036183339909 0.201863240832787
397.039523249909 0.000797729106851082
397.043379229909 0.00129650761777102
397.045843129909 0.00885640309767772
397.048765035909 0.000125570646508616
398.033218299909 0.00147493314992843
398.039538179909 0.0349327674422047
398.042460085909 0.000232169426441745
398.046734069909 0.000224362785972302
398.049197969909 0.00044701276459184
399.036573139909 0.000255239619193113
399.040429119909 0.000414827674957359
399.042893019909 0.00283367490876066
400.046247859909 0.000143025203454411

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: 15
213.032395469909 0.674606823518754
214.035750309909 0.0729636410760201
214.036612349909 0.000770925126869673
214.038672215909 0.000775887074060084
215.029445359909 0.215845689045599
215.036641249909 0.0041589381844285
215.039105149909 0.00355119712707001
216.032800199909 0.0233452832587477
216.033662239909 0.000246663477762947
216.035722105909 0.000248251091277936
216.039996089909 0.000449819453890477
216.042459989909 0.000102423421974188
217.033691139909 0.00133068455108958
217.036155039909 0.00113623308289569
218.037045979909 0.000143923225479213

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: 15
170.028122815909 0.872725009190018
171.025157775909 0.00318832453475819
171.027510625909 0.00689065961567021
171.031477655909 0.0660740960157004
171.032339695909 0.000664886681620752
171.034399561909 0.000802999353380455
172.023918955909 0.0390470711554645
172.028512615909 0.000241388363138975
172.030865465909 0.000521692515125542
172.032368595909 0.00358688867716458
172.034832495909 0.00214391840908115
173.020953915909 0.000142650587143092
173.027273795909 0.00295625758571141
173.035723435909 0.000271563693439429
174.028164735909 0.000160482965343189

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: 22
286.943886141909 0.380052056320174
287.947240981909 0.049326477339038
287.948103021909 0.000289543152664306
287.950162887909 0.000262266079460058
288.940936031909 0.364801815411867
288.948131921909 0.00156200911305744
288.950595821909 0.00293425977095157
289.944290871909 0.0473471677942825
289.945152911909 0.0002779247368235
289.947212777909 0.000251742202987532
289.951486761909 0.000202731193891211
289.953950661909 0.000105787188076356
290.937985921909 0.116721172196194
290.945181811909 0.00149933081707414
290.947645711909 0.00281651756261349
291.941340761909 0.0151490938137989
291.948536651909 0.00019459625686073
291.951000551909 0.000101542295629787
292.935035811909 0.0124486149860777
292.942231701909 0.000479722531756563
292.944695601909 0.000901166654141381
293.938390651909 0.00161569004772301

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: 33
462.975974117909 0.350809905638863
463.979328957909 0.0682967631922016
463.980190997909 0.00106905992876905
463.982250863909 0.00056486890800299
464.973024007909 0.336733056204569
464.980219897909 0.00576729698414884
464.982683797909 0.00627877348865939
464.983545837909 0.000208127910927848
464.985605703909 0.000109970435339509
465.976378847909 0.0655562383756191
465.977240887909 0.00102616206467906
465.979300753909 0.000542202573785341
465.983574737909 0.00112279530895286
465.986038637909 0.000362184043013069
466.970073897909 0.107740354836309
466.977269787909 0.00553587429629493
466.979733687909 0.0060268269283964
466.980595727909 0.000199776421365801
466.982655593909 0.000105557682918282
466.986929577909 0.000103222716414902
467.973428737909 0.0209752272732973
467.974290777909 0.000328328516998685
467.976350643909 0.000173481921707453
467.980624627909 0.00107774122052603
467.983088527909 0.00034765078679924
468.967123787909 0.0114907875802188
468.974319677909 0.00177124594696659
468.976783577909 0.00192833005206347
469.970478627909 0.00223706225406867
469.977674517909 0.00034483166823589
469.980138417909 0.00011123356747642
470.971369567909 0.000188907962664864
470.973833467909 0.000205661388868438

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: 40
366.900700731909 0.35838606486982
367.900088541909 0.00282966152913322
367.904055571909 0.0465144756184018
367.904917611909 0.000682592222352976
367.906977477909 0.000247314825965162
368.896496871909 0.0160347486650883
368.897750621909 0.34400520904611
368.903443381909 0.000367258203114026
368.904946511909 0.00368240541006211
368.907410411909 0.00276698361482154
369.897138431909 0.00271611650473295
369.899851711909 0.00208112981764615
369.901105461909 0.0446480024679274
369.901967501909 0.00065520203814029
369.904027367909 0.000237390894194648
369.908301351909 0.000477934756547028
370.893546761909 0.0153913268601534
370.894800511909 0.110067136579695
370.900493271909 0.000352521337519166
370.900742651909 0.000164756532190377
370.901996401909 0.00353464257417788
370.903206551909 0.000123799140572603
370.904460301909 0.00265595364928487
371.894188321909 0.000869042556424586
371.896901601909 0.0019976209126086
371.898155351909 0.0142854749184604
371.899017391909 0.000209636977356397
371.905351241909 0.000458756804330779
372.890596651909 0.00492457448640599
372.891850401909 0.011738944872808
372.897543161909 0.000112791937981317
372.897792541909 0.000158145393623076
372.899046291909 0.00113093632521214
372.900256441909 0.0001188314876246
372.901510191909 0.000849792983878898
373.893951491909 0.000639154315227463
373.895205241909 0.00152358285825185
373.902401131909 0.000146782800118507
374.887646541909 0.000525218609426615
374.896096181909 0.000120617284948708

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: 12
207.044297585909 0.677107477201592
208.041332545909 0.00989470158181298
208.047652425909 0.0659106944855082
208.050574331909 0.000623010525235867
209.041347475909 0.216645792599876
209.044687385909 0.000963165634619013
209.051007265909 0.00285148865256217
210.038382435909 0.00316588656735938
210.044702315909 0.0210886382567149
210.047624221909 0.000199337052952975
211.041737275909 0.000308172320263528
211.048057155909 0.000912355925793386