ACCESSION: MSBNK-HBM4EU-HB002872
RECORD_TITLE: Isoproturon-desaturation (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: Isoproturon_desaturation_30eV.txt

CH$NAME: Isoproturon-desaturation
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₁₆N₂O
CH$EXACT_MASS: 204.1255
CH$SMILES: C=C(C)C1=CC=C(C=C1)NC(=O)N(C)C
CH$IUPAC: InChI=1S/C12H16N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-8H,1H2,2-4H3,(H,13,15)
CH$LINK: INCHIKEY LCZPPCKAMWQGTF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:102023379

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 9.52 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$FOCUSED_ION: PRECURSOR_M/Z 205.1333
MS$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$SPLASH: splash10-0089-4900000000-9d51ffdff54a8e1017b3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.039 2926.6 9
  72.0444 220896.2 645
  79.0542 3160.6 9
  81.0699 3764.5 11
  91.0543 11670.6 34
  92.0495 6176.7 18
  95.0492 6565.9 19
  95.0854 3206.2 9
  104.0496 15625.5 46
  105.0449 3429.1 10
  107.0492 5711.1 17
  115.0543 18378.9 54
  117.0574 5367 16
  117.0698 8662.5 25
  118.0652 12943.8 38
  120.0444 28963.6 85
  132.0444 342123 999
  132.0809 11660.7 34
  135.0804 3699.1 11
  142.0652 6100.8 18
  160.0756 26606.9 78
//