Mercurial > repos > recetox > isolib
comparison test-data/test2.msp @ 5:964b4559eb1b draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
| author | recetox |
|---|---|
| date | Thu, 15 May 2025 16:42:56 +0000 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| 4:2b1118bce0b1 | 5:964b4559eb1b |
|---|---|
| 1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) | |
| 2 msLevel: MS1 | |
| 3 PRECURSORTYPE: [M-H]- | |
| 4 FORMULA: C8H6Cl2O3 | |
| 5 charge: -1 | |
| 6 ionization_mode: negative | |
| 7 precursor_mz: 218.962123412 | |
| 8 retention_time: 484.2 | |
| 9 Num Peaks: 18 | |
| 10 218.962123019909 0.522497733874767 | |
| 11 219.965477859909 0.0452095481852623 | |
| 12 219.966339899909 0.000597098365645753 | |
| 13 219.968399765909 0.000300470751114369 | |
| 14 220.959172909909 0.334354410483747 | |
| 15 220.966368799909 0.00322118855150998 | |
| 16 220.968832699909 0.00171140966293144 | |
| 17 221.962527749909 0.028930291658151 | |
| 18 221.963389789909 0.000382092512757472 | |
| 19 221.965449655909 0.000192275897756397 | |
| 20 221.969723639909 0.000278716001222334 | |
| 21 222.956222799909 0.053489644338213 | |
| 22 222.963418689909 0.00206128855566531 | |
| 23 222.965882589909 0.00109515760901421 | |
| 24 223.959577639909 0.00462823567709596 | |
| 25 223.966773529909 0.000178354695607956 | |
| 26 224.960468579909 0.000329762635885211 | |
| 27 224.962932479909 0.000175202088453698 | |
| 28 | |
| 29 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) | |
| 30 msLevel: MS1 | |
| 31 PRECURSORTYPE: [M-H]- | |
| 32 FORMULA: C9H15N3O1 | |
| 33 charge: -1 | |
| 34 ionization_mode: negative | |
| 35 precursor_mz: 180.1142361 | |
| 36 retention_time: 451.8 | |
| 37 Num Peaks: 10 | |
| 38 180.114235677909 0.894221400895406 | |
| 39 181.111270637909 0.00980057177905359 | |
| 40 181.117590517909 0.0870449013506799 | |
| 41 181.118452557909 0.000340631867778957 | |
| 42 181.120512423909 0.00143986203957616 | |
| 43 182.114625477909 0.000954002893280967 | |
| 44 182.118481457909 0.00183761928670227 | |
| 45 182.120945357909 0.00376581600910654 | |
| 46 182.123867263909 0.000140158409391675 | |
| 47 183.121836297909 0.000178876718194106 | |
| 48 | |
| 49 NAME: 3,5,6-Trichloro-2-pyridinol (M-H) | |
| 50 msLevel: MS1 | |
| 51 PRECURSORTYPE: [M-H]- | |
| 52 FORMULA: C5H2Cl3N1O1 | |
| 53 charge: -1 | |
| 54 ionization_mode: negative | |
| 55 precursor_mz: 195.912920724 | |
| 56 retention_time: 499.2 | |
| 57 Num Peaks: 19 | |
| 58 195.912920371909 0.409514855421874 | |
| 59 196.909955331909 0.00149607980422299 | |
| 60 196.916275211909 0.0221460070404026 | |
| 61 196.917137251909 0.000155994712210985 | |
| 62 197.909970261909 0.393082369143066 | |
| 63 197.917166151909 0.000841550421138207 | |
| 64 197.919630051909 0.000479050389835858 | |
| 65 198.907005221909 0.00143604703488775 | |
| 66 198.913325101909 0.0212573605065744 | |
| 67 198.914187141909 0.000149735156705158 | |
| 68 199.907020151909 0.125769754857813 | |
| 69 199.914216041909 0.000807781766435724 | |
| 70 199.916679941909 0.00045982767091953 | |
| 71 200.904055111909 0.00045947439447834 | |
| 72 200.910374991909 0.00680145747992823 | |
| 73 201.904070041909 0.0134136697366833 | |
| 74 201.911265931909 0.000258456045649445 | |
| 75 201.913729831909 0.00014712543219495 | |
| 76 202.907424881909 0.00072539303640206 | |
| 77 | |
| 78 NAME: 3-phenoxybenzoic acid (M-H) | |
| 79 msLevel: MS1 | |
| 80 PRECURSORTYPE: [M-H]- | |
| 81 FORMULA: C13H10O3 | |
| 82 charge: -1 | |
| 83 ionization_mode: negative | |
| 84 precursor_mz: 213.05571818 | |
| 85 retention_time: 517.8 | |
| 86 Num Peaks: 10 | |
| 87 213.055717727909 0.862272901176545 | |
| 88 214.059072567909 0.121239422373049 | |
| 89 214.059934607909 0.000985385594335497 | |
| 90 214.061994473909 0.000892555096553828 | |
| 91 215.059963507909 0.0053158959694415 | |
| 92 215.062427407909 0.0078677559045282 | |
| 93 215.063289447909 0.000138549617074768 | |
| 94 215.065349313909 0.000125497234338055 | |
| 95 216.063318347909 0.000747438723692826 | |
| 96 216.065782247909 0.000312016870502028 | |
| 97 | |
| 98 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H) | |
| 99 msLevel: MS1 | |
| 100 PRECURSORTYPE: [M-H]- | |
| 101 FORMULA: C13H9F1O3 | |
| 102 charge: -1 | |
| 103 ionization_mode: negative | |
| 104 precursor_mz: 231.046296368 | |
| 105 retention_time: 532.2 | |
| 106 Num Peaks: 10 | |
| 107 231.046295895909 0.862372073965051 | |
| 108 232.049650735909 0.121253366510198 | |
| 109 232.050512775909 0.000985498926712069 | |
| 110 232.052572641909 0.00079347355750696 | |
| 111 233.050541675909 0.00531650736778879 | |
| 112 233.053005575909 0.00786866080052026 | |
| 113 233.053867615909 0.000138565552113261 | |
| 114 233.055927481909 0.000111565927271018 | |
| 115 234.053896515909 0.000747524689032064 | |
| 116 234.056360415909 0.000312052756569034 | |
| 117 | |
| 118 NAME: 4-nitrophenol (M-H) | |
| 119 msLevel: MS1 | |
| 120 PRECURSORTYPE: [M-H]- | |
| 121 FORMULA: C6H5N1O3 | |
| 122 charge: -1 | |
| 123 ionization_mode: negative | |
| 124 precursor_mz: 138.01966702 | |
| 125 retention_time: 165 | |
| 126 Num Peaks: 9 | |
| 127 138.019666577909 0.926861177685563 | |
| 128 139.016701537909 0.00338610009110708 | |
| 129 139.023021417909 0.0601480719775732 | |
| 130 139.023883457909 0.00105919558783999 | |
| 131 139.025943323909 0.000426405178330867 | |
| 132 140.020056377909 0.00021973883134446 | |
| 133 140.023912357909 0.00571408146071575 | |
| 134 140.026376257909 0.00162636300960283 | |
| 135 141.027267197909 0.00037081171512984 | |
| 136 | |
| 137 NAME: 6-Chloronicotinic acid (M-H) | |
| 138 msLevel: MS1 | |
| 139 PRECURSORTYPE: [M-H]- | |
| 140 FORMULA: C6H4Cl1N1O2 | |
| 141 charge: -1 | |
| 142 ionization_mode: negative | |
| 143 precursor_mz: 155.985780048 | |
| 144 retention_time: 172.2 | |
| 145 Num Peaks: 15 | |
| 146 155.985779635909 0.70398146431364 | |
| 147 156.982814595909 0.00257185407894903 | |
| 148 156.989134475909 0.0456844334468166 | |
| 149 156.989996515909 0.000536329192816912 | |
| 150 156.992056381909 0.000242901538865175 | |
| 151 157.982829525909 0.22524433335484 | |
| 152 157.986169435909 0.000166898849558807 | |
| 153 157.990025415909 0.00289335485598597 | |
| 154 157.992489315909 0.00123527604842044 | |
| 155 158.979864485909 0.000822884673623606 | |
| 156 158.986184365909 0.0146170890542613 | |
| 157 158.987046405909 0.000171602687881229 | |
| 158 158.993380255909 0.00018776243986081 | |
| 159 159.987075305909 0.000925751342517159 | |
| 160 159.989539205909 0.000395236159103901 | |
| 161 | |
| 162 NAME: Acetochlor mercapturate (M-H) | |
| 163 msLevel: MS1 | |
| 164 PRECURSORTYPE: [M-H]- | |
| 165 FORMULA: C19H28N2O5S1 | |
| 166 charge: -1 | |
| 167 ionization_mode: negative | |
| 168 precursor_mz: 395.164616996 | |
| 169 retention_time: 607.2 | |
| 170 Num Peaks: 23 | |
| 171 395.164616293909 0.757026298222216 | |
| 172 396.161651253909 0.00553128532965769 | |
| 173 396.164004103909 0.00597715258097339 | |
| 174 396.167971133909 0.155568024288463 | |
| 175 396.168833173909 0.00144185367104284 | |
| 176 396.170893039909 0.00235083700223524 | |
| 177 397.160412433909 0.0338705312921825 | |
| 178 397.165006093909 0.00113667270546791 | |
| 179 397.167358943909 0.00122829790732022 | |
| 180 397.168862073909 0.00777842112009956 | |
| 181 397.171325973909 0.0151432333356707 | |
| 182 397.172188013909 0.000296299253333681 | |
| 183 397.174247879909 0.000483094271256872 | |
| 184 398.157447393909 0.000247478288778242 | |
| 185 398.163767273909 0.00696035480814789 | |
| 186 398.166689179909 0.000105180095373195 | |
| 187 398.168360933909 0.000110645488260952 | |
| 188 398.170713783909 0.000119564427852963 | |
| 189 398.172216913909 0.00159845649824749 | |
| 190 398.174680813909 0.000928115550981669 | |
| 191 399.164658213909 0.000348018631018245 | |
| 192 399.167122113909 0.00067753175783346 | |
| 193 399.175571753909 0.000155596240555173 | |
| 194 | |
| 195 NAME: Alachlor mercapturate (M-H) | |
| 196 msLevel: MS1 | |
| 197 PRECURSORTYPE: [M-H]- | |
| 198 FORMULA: C19H28N2O5S1 | |
| 199 charge: -1 | |
| 200 ionization_mode: negative | |
| 201 precursor_mz: 395.164616996 | |
| 202 retention_time: 607.2 | |
| 203 Num Peaks: 23 | |
| 204 395.164616293909 0.757026298222216 | |
| 205 396.161651253909 0.00553128532965769 | |
| 206 396.164004103909 0.00597715258097339 | |
| 207 396.167971133909 0.155568024288463 | |
| 208 396.168833173909 0.00144185367104284 | |
| 209 396.170893039909 0.00235083700223524 | |
| 210 397.160412433909 0.0338705312921825 | |
| 211 397.165006093909 0.00113667270546791 | |
| 212 397.167358943909 0.00122829790732022 | |
| 213 397.168862073909 0.00777842112009956 | |
| 214 397.171325973909 0.0151432333356707 | |
| 215 397.172188013909 0.000296299253333681 | |
| 216 397.174247879909 0.000483094271256872 | |
| 217 398.157447393909 0.000247478288778242 | |
| 218 398.163767273909 0.00696035480814789 | |
| 219 398.166689179909 0.000105180095373195 | |
| 220 398.168360933909 0.000110645488260952 | |
| 221 398.170713783909 0.000119564427852963 | |
| 222 398.172216913909 0.00159845649824749 | |
| 223 398.174680813909 0.000928115550981669 | |
| 224 399.164658213909 0.000348018631018245 | |
| 225 399.167122113909 0.00067753175783346 | |
| 226 399.175571753909 0.000155596240555173 | |
| 227 | |
| 228 NAME: Bentazone (M-H) | |
| 229 msLevel: MS1 | |
| 230 PRECURSORTYPE: [M-H]- | |
| 231 FORMULA: C10H12N2O3S1 | |
| 232 charge: -1 | |
| 233 ionization_mode: negative | |
| 234 precursor_mz: 239.049587244 | |
| 235 retention_time: 747.6 | |
| 236 Num Peaks: 19 | |
| 237 239.049586541909 0.839597762562577 | |
| 238 240.046621501909 0.00613460166150343 | |
| 239 240.048974351909 0.00662910118877705 | |
| 240 240.052941381909 0.0908086127506274 | |
| 241 240.053803421909 0.000959472968635121 | |
| 242 240.055863287909 0.00106221332417394 | |
| 243 241.045382681909 0.0375649067364033 | |
| 244 241.049976341909 0.000663501847549648 | |
| 245 241.052329191909 0.000716985572828409 | |
| 246 241.053832321909 0.00517610417289999 | |
| 247 241.056296221909 0.00441972576967827 | |
| 248 241.057158261909 0.000103773989329787 | |
| 249 241.059218127909 0.000114886107031852 | |
| 250 242.042417641909 0.000274471597656486 | |
| 251 242.048737521909 0.00406291824602765 | |
| 252 242.057187161909 0.000559833363489638 | |
| 253 242.059651061909 0.000127473474808605 | |
| 254 243.049628461909 0.000231586932675281 | |
| 255 243.052092361909 0.000197745389210787 | |
| 256 | |
| 257 NAME: Diethylthiophosphate (M-H) | |
| 258 msLevel: MS1 | |
| 259 PRECURSORTYPE: [M-H]- | |
| 260 FORMULA: C4H11O3P1S1 | |
| 261 charge: -1 | |
| 262 ionization_mode: negative | |
| 263 precursor_mz: 169.009375842 | |
| 264 retention_time: 177 | |
| 265 Num Peaks: 12 | |
| 266 169.009374979909 0.902236924603131 | |
| 267 170.008762789909 0.00712367294928254 | |
| 268 170.012729819909 0.0390333977287112 | |
| 269 170.013591859909 0.00103105555905608 | |
| 270 170.015651725909 0.00103769179785035 | |
| 271 171.005171119909 0.0403674800459344 | |
| 272 171.012117629909 0.000308190844262906 | |
| 273 171.013620759909 0.00556227341069725 | |
| 274 171.016084659909 0.000633261936263838 | |
| 275 172.008525959909 0.00174641478415647 | |
| 276 172.016975599909 0.000240640151599962 | |
| 277 173.009416899909 0.000248864743609468 | |
| 278 | |
| 279 NAME: Fenhexamid (M-H) | |
| 280 msLevel: MS1 | |
| 281 PRECURSORTYPE: [M-H]- | |
| 282 FORMULA: C14H17Cl2N1O2 | |
| 283 charge: -1 | |
| 284 ionization_mode: negative | |
| 285 precursor_mz: 300.056358144 | |
| 286 retention_time: 689.4 | |
| 287 Num Peaks: 26 | |
| 288 300.056357761909 0.488625306023648 | |
| 289 301.053392721909 0.00178509385556032 | |
| 290 301.059712601909 0.0739877396566688 | |
| 291 301.060574641909 0.000372259823950172 | |
| 292 301.062634507909 0.000899173968089843 | |
| 293 302.053407651909 0.31267891811017 | |
| 294 302.056747561909 0.000270299261662727 | |
| 295 302.060603541909 0.00200824378709961 | |
| 296 302.063067441909 0.00520150337927961 | |
| 297 302.065989347909 0.000136153098574607 | |
| 298 303.050442611909 0.00114230926765528 | |
| 299 303.056762491909 0.047345903096031 | |
| 300 303.057624531909 0.000238214839824503 | |
| 301 303.059684397909 0.000575395379791388 | |
| 302 303.063958381909 0.000304088668055718 | |
| 303 303.066422281909 0.000225032189056067 | |
| 304 304.050457541909 0.0500220233301908 | |
| 305 304.053797451909 0.000172968693313213 | |
| 306 304.057653431909 0.00128510637273745 | |
| 307 304.060117331909 0.00332852275379455 | |
| 308 305.047492501909 0.000182745358025106 | |
| 309 305.053812381909 0.0075743445818888 | |
| 310 305.061008271909 0.000194591058967017 | |
| 311 305.063472171909 0.000144001590884875 | |
| 312 306.054703321909 0.000205589879059898 | |
| 313 306.057167221909 0.000532493344456045 | |
| 314 | |
| 315 NAME: Fenvalerate free acid (M-H) | |
| 316 msLevel: MS1 | |
| 317 PRECURSORTYPE: [M-H]- | |
| 318 FORMULA: C11H13Cl1O2 | |
| 319 charge: -1 | |
| 320 ionization_mode: negative | |
| 321 precursor_mz: 211.053131336 | |
| 322 retention_time: 585 | |
| 323 Num Peaks: 16 | |
| 324 211.053130913909 0.668860370672033 | |
| 325 212.056485753909 0.0795763323846136 | |
| 326 212.057347793909 0.000509572142015843 | |
| 327 212.059407659909 0.000923133471876671 | |
| 328 213.050180803909 0.21400706685705 | |
| 329 213.057376693909 0.00274900760824337 | |
| 330 213.059840593909 0.00430337994802065 | |
| 331 213.062762499909 0.000109827968907191 | |
| 332 214.053535643909 0.0254610651663547 | |
| 333 214.054397683909 0.000163041561806548 | |
| 334 214.056457549909 0.000295363719090424 | |
| 335 214.060731533909 0.000327057713019553 | |
| 336 214.063195433909 0.000139632564774551 | |
| 337 215.054426583909 0.000879566320272165 | |
| 338 215.056890483909 0.00137689981441421 | |
| 339 216.057781423909 0.000104644653690522 | |
| 340 | |
| 341 NAME: Fipronil (M-H) | |
| 342 msLevel: MS1 | |
| 343 PRECURSORTYPE: [M-H]- | |
| 344 FORMULA: C12H4Cl2F6N4O1S1 | |
| 345 charge: -1 | |
| 346 ionization_mode: negative | |
| 347 precursor_mz: 434.931430428 | |
| 348 retention_time: 750 | |
| 349 Num Peaks: 37 | |
| 350 434.931429685909 0.470925930271005 | |
| 351 435.928464645909 0.00688173104575237 | |
| 352 435.930817495909 0.00371822768400099 | |
| 353 435.934784525909 0.0611208828937603 | |
| 354 435.935646565909 0.000179387765773812 | |
| 355 435.937706431909 0.000162488132078686 | |
| 356 436.927225825909 0.0210699568760056 | |
| 357 436.928479575909 0.301352812823896 | |
| 358 436.931819485909 0.000893171198094213 | |
| 359 436.934172335909 0.000482584084328037 | |
| 360 436.935675465909 0.000967749789042935 | |
| 361 436.938139365909 0.00363586774314949 | |
| 362 437.924260785909 0.000307899325660044 | |
| 363 437.925514535909 0.00440372651924598 | |
| 364 437.927867385909 0.00237935161193727 | |
| 365 437.930580665909 0.00273464314452554 | |
| 366 437.931834415909 0.0391122017250462 | |
| 367 437.932696455909 0.000114793015901722 | |
| 368 437.934756321909 0.000103978677972211 | |
| 369 437.939030305909 0.000125603025283648 | |
| 370 437.941494205909 0.000131081858727382 | |
| 371 438.924275715909 0.0134829924676446 | |
| 372 438.925529465909 0.0482100856840762 | |
| 373 438.928869375909 0.000571554114091967 | |
| 374 438.931222225909 0.000308813046571056 | |
| 375 438.932725355909 0.000619278112101393 | |
| 376 438.933935505909 0.000162674364758241 | |
| 377 438.935189255909 0.00232664820733748 | |
| 378 439.921310675909 0.000197029557919733 | |
| 379 439.922564425909 0.000704503239351389 | |
| 380 439.924917275909 0.000380646007611929 | |
| 381 439.927630555909 0.00174994059723599 | |
| 382 439.928884305909 0.0062571262527397 | |
| 383 440.921325605909 0.00215699404313427 | |
| 384 440.930985395909 0.000104097851154693 | |
| 385 440.932239145909 0.000372214575936249 | |
| 386 441.924680445909 0.000279953537994986 | |
| 387 | |
| 388 NAME: Fipronil sulfone (M-H) | |
| 389 msLevel: MS1 | |
| 390 PRECURSORTYPE: [M-H]- | |
| 391 FORMULA: C12H4Cl2F6N4O2S1 | |
| 392 charge: -1 | |
| 393 ionization_mode: negative | |
| 394 precursor_mz: 450.926345048 | |
| 395 retention_time: 771 | |
| 396 Num Peaks: 39 | |
| 397 450.926344305909 0.469781580260447 | |
| 398 451.923379265909 0.0068650084393112 | |
| 399 451.925732115909 0.00370919239072887 | |
| 400 451.929699145909 0.0609723591483285 | |
| 401 451.930561185909 0.000357903707005964 | |
| 402 451.932621051909 0.000162093285917735 | |
| 403 452.922140445909 0.0210187568807969 | |
| 404 452.923394195909 0.300620525488734 | |
| 405 452.926734105909 0.000891000792082844 | |
| 406 452.929086955909 0.00048141140500312 | |
| 407 452.930590085909 0.00193079631411112 | |
| 408 452.933053985909 0.00362703258453364 | |
| 409 453.919175405909 0.00030715113029869 | |
| 410 453.920429155909 0.00439302546380421 | |
| 411 453.922782005909 0.00237356978752027 | |
| 412 453.925495285909 0.00272799796168435 | |
| 413 453.926749035909 0.0390171590748543 | |
| 414 453.927611075909 0.000229028137746161 | |
| 415 453.929670941909 0.000103726009784738 | |
| 416 453.933944925909 0.000250595619864417 | |
| 417 453.936408825909 0.000130763329810674 | |
| 418 454.919190335909 0.0134502287959482 | |
| 419 454.920444085909 0.0480929351758639 | |
| 420 454.923783995909 0.000570165237594724 | |
| 421 454.926136845909 0.000308062630867889 | |
| 422 454.927639975909 0.00123554653257797 | |
| 423 454.928850125909 0.000162279066051879 | |
| 424 454.930103875909 0.00232099445219365 | |
| 425 455.916225295909 0.000196550776093988 | |
| 426 455.917479045909 0.000702791296479765 | |
| 427 455.919831895909 0.000379721037813432 | |
| 428 455.922545175909 0.0017456882415847 | |
| 429 455.923798925909 0.00624192143594554 | |
| 430 455.930994815909 0.000160360027072689 | |
| 431 456.916240225909 0.00215175254760945 | |
| 432 456.924689865909 0.000197661351304713 | |
| 433 456.925900015909 0.000103844893376387 | |
| 434 456.927153765909 0.000371310094516724 | |
| 435 457.919595065909 0.000279273250897658 | |
| 436 | |
| 437 NAME: Hydroxy-tebuconazole (M-H) | |
| 438 msLevel: MS1 | |
| 439 PRECURSORTYPE: [M-H]- | |
| 440 FORMULA: C16H22Cl1N3O2 | |
| 441 charge: -1 | |
| 442 ionization_mode: negative | |
| 443 precursor_mz: 322.132778624 | |
| 444 retention_time: 696.6 | |
| 445 Num Peaks: 21 | |
| 446 322.132778231909 0.626289083545843 | |
| 447 323.129813191909 0.00686406197792023 | |
| 448 323.136133071909 0.108380360965378 | |
| 449 323.136995111909 0.00047713915163331 | |
| 450 323.139054977909 0.00151266209290389 | |
| 451 324.129828121909 0.200386053130296 | |
| 452 324.133168031909 0.00118783726940255 | |
| 453 324.137024011909 0.00257404016012706 | |
| 454 324.139487911909 0.00879159402352327 | |
| 455 324.142409817909 0.000261768675129027 | |
| 456 325.126863081909 0.00219620990423425 | |
| 457 325.133182961909 0.0346771376689646 | |
| 458 325.134045001909 0.000152664374809813 | |
| 459 325.136104867909 0.000483987976927012 | |
| 460 325.140378851909 0.000445441903784245 | |
| 461 325.142842751909 0.000443741630352703 | |
| 462 326.130217921909 0.000380057753568081 | |
| 463 326.134073901909 0.000823584127263464 | |
| 464 326.136537801909 0.00281293874247893 | |
| 465 327.137428741909 0.000142522594347018 | |
| 466 327.139892641909 0.000141978578666176 | |
| 467 | |
| 468 NAME: Fluopyram (M-H) | |
| 469 msLevel: MS1 | |
| 470 PRECURSORTYPE: [M-H]- | |
| 471 FORMULA: C16H11Cl1F6N2O1 | |
| 472 charge: -1 | |
| 473 ionization_mode: negative | |
| 474 precursor_mz: 395.039133972 | |
| 475 retention_time: 725.4 | |
| 476 Num Peaks: 19 | |
| 477 395.039133449909 0.630905904516993 | |
| 478 396.036168409909 0.00460977456429775 | |
| 479 396.042488289909 0.10917930946458 | |
| 480 396.043350329909 0.000240328241342921 | |
| 481 396.045410195909 0.000725625237096808 | |
| 482 397.036183339909 0.201863240832787 | |
| 483 397.039523249909 0.000797729106851082 | |
| 484 397.043379229909 0.00129650761777102 | |
| 485 397.045843129909 0.00885640309767772 | |
| 486 397.048765035909 0.000125570646508616 | |
| 487 398.033218299909 0.00147493314992843 | |
| 488 398.039538179909 0.0349327674422047 | |
| 489 398.042460085909 0.000232169426441745 | |
| 490 398.046734069909 0.000224362785972302 | |
| 491 398.049197969909 0.00044701276459184 | |
| 492 399.036573139909 0.000255239619193113 | |
| 493 399.040429119909 0.000414827674957359 | |
| 494 399.042893019909 0.00283367490876066 | |
| 495 400.046247859909 0.000143025203454411 | |
| 496 | |
| 497 NAME: Mecoprop (M-H) | |
| 498 msLevel: MS1 | |
| 499 PRECURSORTYPE: [M-H]- | |
| 500 FORMULA: C10H11Cl1O3 | |
| 501 charge: -1 | |
| 502 ionization_mode: negative | |
| 503 precursor_mz: 213.032395892 | |
| 504 retention_time: 544.8 | |
| 505 Num Peaks: 15 | |
| 506 213.032395469909 0.674606823518754 | |
| 507 214.035750309909 0.0729636410760201 | |
| 508 214.036612349909 0.000770925126869673 | |
| 509 214.038672215909 0.000775887074060084 | |
| 510 215.029445359909 0.215845689045599 | |
| 511 215.036641249909 0.0041589381844285 | |
| 512 215.039105149909 0.00355119712707001 | |
| 513 216.032800199909 0.0233452832587477 | |
| 514 216.033662239909 0.000246663477762947 | |
| 515 216.035722105909 0.000248251091277936 | |
| 516 216.039996089909 0.000449819453890477 | |
| 517 216.042459989909 0.000102423421974188 | |
| 518 217.033691139909 0.00133068455108958 | |
| 519 217.036155039909 0.00113623308289569 | |
| 520 218.037045979909 0.000143923225479213 | |
| 521 | |
| 522 NAME: p-Toluenesulfonamide (M-H) | |
| 523 msLevel: MS1 | |
| 524 PRECURSORTYPE: [M-H]- | |
| 525 FORMULA: C7H9N1O2S1 | |
| 526 charge: -1 | |
| 527 ionization_mode: negative | |
| 528 precursor_mz: 170.028123528 | |
| 529 retention_time: 362.4 | |
| 530 Num Peaks: 15 | |
| 531 170.028122815909 0.872725009190018 | |
| 532 171.025157775909 0.00318832453475819 | |
| 533 171.027510625909 0.00689065961567021 | |
| 534 171.031477655909 0.0660740960157004 | |
| 535 171.032339695909 0.000664886681620752 | |
| 536 171.034399561909 0.000802999353380455 | |
| 537 172.023918955909 0.0390470711554645 | |
| 538 172.028512615909 0.000241388363138975 | |
| 539 172.030865465909 0.000521692515125542 | |
| 540 172.032368595909 0.00358688867716458 | |
| 541 172.034832495909 0.00214391840908115 | |
| 542 173.020953915909 0.000142650587143092 | |
| 543 173.027273795909 0.00295625758571141 | |
| 544 173.035723435909 0.000271563693439429 | |
| 545 174.028164735909 0.000160482965343189 | |
| 546 | |
| 547 NAME: Triclosan (M-H) | |
| 548 msLevel: MS1 | |
| 549 PRECURSORTYPE: [M-H]- | |
| 550 FORMULA: C12H7Cl3O2 | |
| 551 charge: -1 | |
| 552 ionization_mode: negative | |
| 553 precursor_mz: 286.943886504 | |
| 554 retention_time: 811.8 | |
| 555 Num Peaks: 22 | |
| 556 286.943886141909 0.380052056320174 | |
| 557 287.947240981909 0.049326477339038 | |
| 558 287.948103021909 0.000289543152664306 | |
| 559 287.950162887909 0.000262266079460058 | |
| 560 288.940936031909 0.364801815411867 | |
| 561 288.948131921909 0.00156200911305744 | |
| 562 288.950595821909 0.00293425977095157 | |
| 563 289.944290871909 0.0473471677942825 | |
| 564 289.945152911909 0.0002779247368235 | |
| 565 289.947212777909 0.000251742202987532 | |
| 566 289.951486761909 0.000202731193891211 | |
| 567 289.953950661909 0.000105787188076356 | |
| 568 290.937985921909 0.116721172196194 | |
| 569 290.945181811909 0.00149933081707414 | |
| 570 290.947645711909 0.00281651756261349 | |
| 571 291.941340761909 0.0151490938137989 | |
| 572 291.948536651909 0.00019459625686073 | |
| 573 291.951000551909 0.000101542295629787 | |
| 574 292.935035811909 0.0124486149860777 | |
| 575 292.942231701909 0.000479722531756563 | |
| 576 292.944695601909 0.000901166654141381 | |
| 577 293.938390651909 0.00161569004772301 | |
| 578 | |
| 579 NAME: Triclosan glucuronide (M-H) | |
| 580 msLevel: MS1 | |
| 581 PRECURSORTYPE: [M-H]- | |
| 582 FORMULA: C18H15Cl3O8 | |
| 583 charge: -1 | |
| 584 ionization_mode: negative | |
| 585 precursor_mz: 462.97597448 | |
| 586 retention_time: 665.4 | |
| 587 Num Peaks: 33 | |
| 588 462.975974117909 0.350809905638863 | |
| 589 463.979328957909 0.0682967631922016 | |
| 590 463.980190997909 0.00106905992876905 | |
| 591 463.982250863909 0.00056486890800299 | |
| 592 464.973024007909 0.336733056204569 | |
| 593 464.980219897909 0.00576729698414884 | |
| 594 464.982683797909 0.00627877348865939 | |
| 595 464.983545837909 0.000208127910927848 | |
| 596 464.985605703909 0.000109970435339509 | |
| 597 465.976378847909 0.0655562383756191 | |
| 598 465.977240887909 0.00102616206467906 | |
| 599 465.979300753909 0.000542202573785341 | |
| 600 465.983574737909 0.00112279530895286 | |
| 601 465.986038637909 0.000362184043013069 | |
| 602 466.970073897909 0.107740354836309 | |
| 603 466.977269787909 0.00553587429629493 | |
| 604 466.979733687909 0.0060268269283964 | |
| 605 466.980595727909 0.000199776421365801 | |
| 606 466.982655593909 0.000105557682918282 | |
| 607 466.986929577909 0.000103222716414902 | |
| 608 467.973428737909 0.0209752272732973 | |
| 609 467.974290777909 0.000328328516998685 | |
| 610 467.976350643909 0.000173481921707453 | |
| 611 467.980624627909 0.00107774122052603 | |
| 612 467.983088527909 0.00034765078679924 | |
| 613 468.967123787909 0.0114907875802188 | |
| 614 468.974319677909 0.00177124594696659 | |
| 615 468.976783577909 0.00192833005206347 | |
| 616 469.970478627909 0.00223706225406867 | |
| 617 469.977674517909 0.00034483166823589 | |
| 618 469.980138417909 0.00011123356747642 | |
| 619 470.971369567909 0.000188907962664864 | |
| 620 470.973833467909 0.000205661388868438 | |
| 621 | |
| 622 NAME: Triclosan sulfate (M-H) | |
| 623 msLevel: MS1 | |
| 624 PRECURSORTYPE: [M-H]- | |
| 625 FORMULA: C12H7Cl3O5S1 | |
| 626 charge: -1 | |
| 627 ionization_mode: negative | |
| 628 precursor_mz: 366.900701364 | |
| 629 retention_time: 695.4 | |
| 630 Num Peaks: 40 | |
| 631 366.900700731909 0.35838606486982 | |
| 632 367.900088541909 0.00282966152913322 | |
| 633 367.904055571909 0.0465144756184018 | |
| 634 367.904917611909 0.000682592222352976 | |
| 635 367.906977477909 0.000247314825965162 | |
| 636 368.896496871909 0.0160347486650883 | |
| 637 368.897750621909 0.34400520904611 | |
| 638 368.903443381909 0.000367258203114026 | |
| 639 368.904946511909 0.00368240541006211 | |
| 640 368.907410411909 0.00276698361482154 | |
| 641 369.897138431909 0.00271611650473295 | |
| 642 369.899851711909 0.00208112981764615 | |
| 643 369.901105461909 0.0446480024679274 | |
| 644 369.901967501909 0.00065520203814029 | |
| 645 369.904027367909 0.000237390894194648 | |
| 646 369.908301351909 0.000477934756547028 | |
| 647 370.893546761909 0.0153913268601534 | |
| 648 370.894800511909 0.110067136579695 | |
| 649 370.900493271909 0.000352521337519166 | |
| 650 370.900742651909 0.000164756532190377 | |
| 651 370.901996401909 0.00353464257417788 | |
| 652 370.903206551909 0.000123799140572603 | |
| 653 370.904460301909 0.00265595364928487 | |
| 654 371.894188321909 0.000869042556424586 | |
| 655 371.896901601909 0.0019976209126086 | |
| 656 371.898155351909 0.0142854749184604 | |
| 657 371.899017391909 0.000209636977356397 | |
| 658 371.905351241909 0.000458756804330779 | |
| 659 372.890596651909 0.00492457448640599 | |
| 660 372.891850401909 0.011738944872808 | |
| 661 372.897543161909 0.000112791937981317 | |
| 662 372.897792541909 0.000158145393623076 | |
| 663 372.899046291909 0.00113093632521214 | |
| 664 372.900256441909 0.0001188314876246 | |
| 665 372.901510191909 0.000849792983878898 | |
| 666 373.893951491909 0.000639154315227463 | |
| 667 373.895205241909 0.00152358285825185 | |
| 668 373.902401131909 0.000146782800118507 | |
| 669 374.887646541909 0.000525218609426615 | |
| 670 374.896096181909 0.000120617284948708 | |
| 671 | |
| 672 NAME: acetamiprid-N-desmethyl (M-H) | |
| 673 msLevel: MS1 | |
| 674 PRECURSORTYPE: [M-H]- | |
| 675 FORMULA: C9H9N4Cl1 | |
| 676 charge: -1 | |
| 677 ionization_mode: negative | |
| 678 precursor_mz: 207.044297968 | |
| 679 retention_time: 402.6 | |
| 680 Num Peaks: 12 | |
| 681 207.044297585909 0.677107477201592 | |
| 682 208.041332545909 0.00989470158181298 | |
| 683 208.047652425909 0.0659106944855082 | |
| 684 208.050574331909 0.000623010525235867 | |
| 685 209.041347475909 0.216645792599876 | |
| 686 209.044687385909 0.000963165634619013 | |
| 687 209.051007265909 0.00285148865256217 | |
| 688 210.038382435909 0.00316588656735938 | |
| 689 210.044702315909 0.0210886382567149 | |
| 690 210.047624221909 0.000199337052952975 | |
| 691 211.041737275909 0.000308172320263528 | |
| 692 211.048057155909 0.000912355925793386 | |
| 693 |