ACCESSION: MSBNK-HBM4EU-HB002904
RECORD_TITLE: Pendimethalin-N-dealkylation (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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Pendimethalin_N-dealkylation_30eV.txt

CH$NAME: Pendimethalin-N-dealkylation
CH$NAME: 3,4-dimethyl-2,6-dinitroaniline
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₈H₉N₃O₄
CH$EXACT_MASS: 211.0593
CH$SMILES: NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)7(9)8(5(4)2)11(14)15/h3H,9H2,1-2H3
CH$LINK: INCHIKEY MHTNLJYRURGLAC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:12767673

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 14.61 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$FOCUSED_ION: PRECURSOR_M/Z 212.0671
MS$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$SPLASH: splash10-004i-9100000000-767c6ce0ab8db2342519
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  50.0155 11831.2 75
  51.0233 15354.8 98
  52.0185 12670.6 81
  53.0025 3013.1 19
  53.0389 8657.5 55
  54.0341 3094.1 20
  55.0546 6333 40
  57.0702 7588.7 48
  63.0231 3489.8 22
  64.0183 14307 91
  65.0387 41796.8 266
  66.0339 18470.4 118
  66.0464 6871 44
  67.0417 15863 101
  67.0543 5767.8 37
  68.0496 9935.2 63
  68.9972 3070.2 20
  69.0336 2943.8 19
  75.0103 8849.9 56
  76.0181 156965 999
  77.026 6619.6 42
  77.0386 5095.8 32
  78.0338 20166.4 128
  78.0465 4178.9 27
  79.0291 2923.1 19
  79.0542 6755.2 43
  80.0494 12812.1 82
  83.0492 3153 20
  91.0291 2917.5 19
  91.0543 6510.1 41
  92.0495 17619.8 112
  92.0576 8122.6 52
  93.0447 16785.2 107
  93.0573 5733.2 36
  94.0651 6175.5 39
  95.0491 14410.7 92
  95.0603 3952.1 25
  96.0445 8745.4 56
  103.029 17272.3 110
  105.0447 20644.8 131
  106.0482 4090.9 26
  110.0599 2946.9 19
  119.0604 12739.2 81
  120.044 3021.1 19
  120.0557 5452.7 35
  121.0397 7131.1 45
  121.0761 6647 42
  129.0657 3056 19
//