ACCESSION: MSBNK-HBM4EU-HB002903
RECORD_TITLE: Pendimethalin-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; 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_42eV.txt

CH$NAME: Pendimethalin-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₁₉N₃O₅
CH$EXACT_MASS: 297.1315
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$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.24 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 298.1393
MS$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$SPLASH: splash10-0401-2950000000-41d1e8b6d4b115db93e1
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  58.0653 86393.2 106
  67.0546 35666.6 44
  69.0701 311505.3 381
  78.0338 37467.9 46
  81.07 60348 74
  83.0857 26404.5 32
  84.0805 26830.4 33
  87.0806 123797.9 152
  93.0444 23475.6 29
  93.0697 23807.4 29
  95.0854 56632.2 69
  103.0289 30722.9 38
  105.0448 94364.9 116
  109.1014 29359.3 36
  120.0556 76475.9 94
  120.0686 25839.8 32
  121.0397 28809.1 35
  121.0637 35017.5 43
  122.0838 87592.6 107
  123.0795 37218.9 46
  123.1169 70479.5 86
  130.04 52892.9 65
  131.024 93648.5 115
  132.0557 72906.4 89
  135.0804 25167.8 31
  145.0497 33496.4 41
  147.0531 21441.4 26
  147.0795 31345.9 38
  148.0507 232434.3 285
  149.0343 181295 222
  149.0584 73235.8 90
  150.0662 72203.5 88
  151.0498 36392.1 45
  151.974 22192.8 27
  157.0849 25193.2 31
  158.035 70450.8 86
  160.0871 26124.8 32
  161.0951 22623.7 28
  162.0661 46120.7 56
  163.0504 35858.9 44
  164.0454 30367.8 37
  166.0734 24911.4 31
  167.0691 42831.6 52
  168.0767 51968.8 64
  171.1254 82486.5 101
  174.1026 24187.7 30
  176.0456 96112.6 118
  177.0293 365400 447
  178.0612 78650.3 96
  179.0684 92474.4 113
  180.077 48926.2 60
  191.0692 73220.4 90
  192.0768 82511.8 101
  194.0552 56313.9 69
  196.0709 30711.8 38
  205.0997 27579.3 34
  206.0928 51411.1 63
  208.072 114258.1 140
  212.0666 815931 999
  216.0762 24521.6 30
  219.1 101693.6 125
  220.1053 41258.5 51
  234.0877 26261.2 32
  238.0825 35448 43
  280.1291 395553.6 484
  281.1323 68901.6 84
  298.1383 73403.1 90
//