ACCESSION: MSBNK-HBM4EU-HB002898
RECORD_TITLE: Pendimethalin-desethyl (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_desethyl_30eV.txt

CH$NAME: Pendimethalin-desethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₁₃N₃O₄
CH$EXACT_MASS: 251.0898
CH$SMILES: CCC=NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C11H13N3O4/c1-4-5-12-10-9(13(15)16)6-7(2)8(3)11(10)14(17)18/h5-6H,4H2,1-3H3
CH$LINK: INCHIKEY DTKCXCJMZRSBHZ-UHFFFAOYSA-N

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 8.46 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$FOCUSED_ION: PRECURSOR_M/Z 252.0976
MS$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$SPLASH: splash10-0a4i-1920000000-8c13b0eecdbdf1f5160a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  57.0338 45327.2 653
  58.0654 4525.3 65
  73.0284 5580.1 80
  80.0495 2996.9 43
  83.0492 3618 52
  86.0962 5025.9 72
  93.0699 3524.9 51
  104.0496 3397 49
  105.0447 8560.8 123
  106.0653 5211.2 75
  108.0807 4166.9 60
  119.0238 2653.4 38
  119.0606 4189.4 60
  120.0682 5981.8 86
  121.076 9174.1 132
  122.0839 23141.7 334
  131.0605 7140.9 103
  132.0684 6363.9 92
  132.0809 4124.1 59
  132.1021 4499 65
  135.0556 5737.4 83
  136.0616 17403.2 251
  147.0552 8737 126
  148.0629 17806.1 257
  149.0709 13093.3 189
  151.0739 2957.6 43
  159.0553 49701.3 716
  159.0918 12602.9 182
  160.0633 7436.7 107
  161.0708 11326.7 163
  163.0503 6384.3 92
  171.0918 21769.6 314
  172.076 3194.3 46
  173.0704 3323.5 48
  175.0868 5656.5 82
  177.0536 6501.8 94
  177.066 15426.2 222
  177.1025 4556.2 66
  178.0613 23124.2 333
  178.0738 17749 256
  187.0866 17940 259
  189.0534 16493.7 238
  193.061 28369.1 409
  194.0561 3724.6 54
  196.0722 3950.7 57
  200.082 6049.4 87
  202.0609 10888.4 157
  206.056 5562.4 80
  206.0923 3671.7 53
  206.1052 9615.1 139
  207.0635 19783.4 285
  217.0846 47500.9 685
  221.0921 12964.8 187
  224.0669 4938.5 71
  234.0867 4779.2 69
//