ACCESSION: MSBNK-HBM4EU-HB002900
RECORD_TITLE: Pendimethalin-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 30%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Pendimethalin_OH_30eV.txt

CH$NAME: Pendimethalin-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₁₉N₃O₅
CH$EXACT_MASS: 297.1311
CH$SMILES: C(*)C(*)C(CC)NC1=C(C(*)=C(C(=C1[N+](=O)[O-])C(*))C(*))[N+](=O)[O-] *=[OH (n=1) & H (n=4)]
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters UPLC BEH C18 1.7 um 2.1 mm x 100 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 15 min, 0/100 at 21 min, 100/0 at 22 min, 100/0 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.49 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1% ammonium carbonate 1M
AC$CHROMATOGRAPHY: SOLVENT B methanol with 1% ammonium carbonate 1M and 5% water

MS$FOCUSED_ION: PRECURSOR_M/Z 298.1389
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-0gvo-3910000000-28009b8da4306f7f8d0e
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  53.039 2863.2 30
  54.0341 3196.6 34
  57.0701 9063.5 95
  63.0231 4958.1 52
  64.0182 5195.7 54
  65.0261 6367 67
  65.0387 3244 34
  66.0339 11742 123
  67.0418 8540.7 90
  67.0544 4498.8 47
  68.0131 3857.2 40
  68.0496 4216.9 44
  69.0699 6438.2 68
  71.0855 27844.3 292
  77.026 5085.8 53
  78.0337 7864.3 82
  79.0416 13427.9 141
  79.0541 4613.4 48
  80.0494 9680 101
  81.0334 6740.6 71
  81.0573 4037.2 42
  81.0698 13561.3 142
  82.0286 7865.9 82
  83.0855 4257.6 45
  90.0337 27699.1 290
  91.029 4330.9 45
  91.0416 41143.3 431
  92.0368 8702.3 91
  92.0494 5468.1 57
  93.0209 7429.8 78
  93.0446 8188.2 86
  93.0698 5049.4 53
  94.0288 9147.5 96
  95.049 4389.8 46
  95.0855 11004.5 115
  96.0443 8179.1 86
  97.0284 7388.9 77
  104.0494 77367.4 811
  105.0447 18494.5 194
  105.0574 3433.2 36
  106.0287 7746.3 81
  106.0525 6408.8 67
  106.0652 8474.8 89
  107.0365 11974.2 126
  107.0605 7366.3 77
  107.0856 4910.6 51
  108.0444 8244.1 86
  109.1012 7591.8 80
  116.037 15306.2 160
  117.0208 4500.5 47
  117.0448 25483.2 267
  118.0286 4205 44
  118.0525 36384.1 381
  118.0648 5724.4 60
  119.0476 5977.5 63
  119.0604 8315.1 87
  119.0856 5132.9 54
  120.0318 5256.7 55
  120.0443 4314.2 45
  121.0032 8974.7 94
  121.0396 13460.7 141
  130.0396 4917.6 52
  132.0317 3069 32
  133.0397 5772.3 61
  133.0644 3222.2 34
  134.0474 21682.1 227
  134.0598 3848.8 40
  134.0683 4108.4 43
  135.0552 54926.7 576
  136.0268 3134.5 33
  136.0392 3815 40
  136.063 3716.7 39
  144.0317 8700.8 91
  145.0396 47676.5 500
  146.035 10577.9 111
  146.0473 8455.8 89
  147.0427 4617.1 48
  148.0506 9697 102
  149.0346 6274.1 66
  152.0579 5428.8 57
  158.0346 3588.8 38
  163.0379 6552.5 69
  163.0502 29019.5 304
  164.0454 11612.5 122
  164.058 12192.3 128
  165.0532 23687.7 248
  167.0448 3873.5 41
  174.0297 11620 122
  175.0376 13397.9 140
  176.0454 16786.4 176
  179.0452 27632.1 290
  180.0405 16534.1 173
  192.0403 95283 999
  193.0484 4468.2 47
  194.0556 14673.7 154
  210.0508 61886.1 649
  211.0586 37031.7 388
  214.0419 4061 43
  228.0615 30295.4 318
  235.1231 2932.3 31
//