ACCESSION: MSBNK-HBM4EU-HB002901
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: 297.1313
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 14.99 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$FOCUSED_ION: PRECURSOR_M/Z 298.1391
MS$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$SPLASH: splash10-014l-7900000000-1d83ba68e6cb37f12c67
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0389 5387.8 91
  55.0546 5107.8 86
  57.0702 6712.2 113
  66.0339 6908.5 117
  67.0416 5503 93
  67.0543 10000.5 169
  69.0448 4776.7 81
  69.07 59194 999
  78.0338 11089.2 187
  79.0542 4449.1 75
  80.0495 13937 235
  81.0699 7708.2 130
  87.0441 4419.9 75
  87.0804 19333.5 326
  91.0416 23318.4 394
  92.0494 11390.6 192
  93.0572 3826.9 65
  93.0702 3545.6 60
  95.0856 10858 183
  96.0443 3337.1 56
  103.029 4634.6 78
  103.0416 3806.5 64
  105.0446 7432.6 125
  106.0656 3566.2 60
  107.0853 4046.9 68
  109.1014 5068.2 86
  117.0447 6588.6 111
  118.0525 19726.6 333
  119.0606 19572.8 330
  120.0685 3713.3 63
  121.003 3034.8 51
  121.04 3829 65
  122.0474 3782.4 64
  130.0527 3459.9 58
  131.0603 6036.2 102
  133.1014 4917.8 83
  135.0553 8336 141
  147.0553 13983 236
  148.063 12109.8 204
  149.0584 17946.3 303
  160.0506 3215 54
  161.0709 5359 90
  163.0501 8061.2 136
  177.0533 21863.6 369
  177.0656 5351.2 90
  178.0613 16622.1 281
  179.0454 4490.1 76
  192.0766 4778.4 81
  194.0561 38172.6 644
  195.0638 14895.9 251
  212.0664 28377.2 479
//