ACCESSION: MSBNK-HBM4EU-HB002897
RECORD_TITLE: Pendimethalin-desethyl (TENTATIVE); LC-ESI-QFT; MS2; CE: 55%; 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_55eV.txt

CH$NAME: Pendimethalin-desethyl
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₁₃N₃O₄
CH$EXACT_MASS: 251.0889
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 8.48 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$FOCUSED_ION: PRECURSOR_M/Z 252.0967
MS$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$SPLASH: splash10-0a4i-4900000000-a51798779ee36f6696cb
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  51.0232 3991.1 82
  53.039 11163 231
  57.0337 12914.3 267
  63.0231 8361.9 173
  65.0387 14371.4 297
  66.0466 5736.1 119
  67.0544 4755.2 98
  73.0285 7136 147
  77.0385 8755.2 181
  78.0338 5757 119
  78.0463 6620.6 137
  79.0542 17102.2 353
  80.0494 15677.4 324
  89.0385 48344 999
  90.0464 3522.6 73
  91.0416 5471.4 113
  91.0542 11501.1 238
  92.0494 17653.9 365
  93.0573 8425.4 174
  94.0652 25836 534
  95.0491 24083.9 498
  102.034 2982.9 62
  103.0542 3370.6 70
  104.0495 44955.4 929
  105.0448 23504.7 486
  105.0574 6824.3 141
  105.0701 4360 90
  106.0526 5605.5 116
  106.0652 15826.6 327
  107.0603 4433.8 92
  115.0417 7324.3 151
  115.0542 10807 223
  116.0494 25397.9 525
  117.0572 24549.5 507
  118.0524 5169.4 107
  118.0652 5408.8 112
  119.0353 3610.9 75
  119.0605 17124.8 354
  120.0682 4972.7 103
  121.076 20804.6 430
  129.0446 5104.2 105
  130.0401 3540.4 73
  130.065 5771 119
  131.0604 47967.5 991
  132.0682 3970.3 82
  132.0807 3438.2 71
  133.0522 5183.1 107
  133.0761 7179.8 148
  134.0475 8144.3 168
  134.0602 15700.1 324
  135.0553 3517.6 73
  142.0528 4247.4 88
  143.0605 8740.2 181
  144.0683 12472.1 258
  145.076 17420.7 360
  146.0836 3494.9 72
  147.0553 10692.4 221
  155.0603 42837.6 885
  156.0682 40187.4 830
  157.0763 3974.5 82
  159.0554 15417.4 319
  159.0916 25006.9 517
  160.0997 4099.8 85
  161.0712 3896.4 81
  169.0759 5000.7 103
  171.0915 8208.4 170
  187.0866 5185.3 107
//