ACCESSION: MSBNK-HBM4EU-HB002870
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: 204.1254
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 13.47 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$FOCUSED_ION: PRECURSOR_M/Z 205.1332
MS$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$SPLASH: splash10-0a4i-0900000000-36e4f8385ba92b81903f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0546 7364.8 7
  67.0543 15935.3 15
  72.0443 22478 21
  73.0646 7039.1 6
  79.0542 26464.8 24
  81.0701 7305.2 7
  91.0542 76965.4 70
  93.07 10628.7 10
  95.0492 15150.2 14
  103.0545 8100.1 7
  105.0698 21515.2 20
  106.0652 1095121 999
  107.0855 10600.7 10
  117.0573 9323.5 9
  117.0696 32574.9 30
  120.0808 7551.4 7
  129.0698 10364.6 9
  131.0735 11254.6 10
  131.0857 9803.9 9
  132.0444 255260.7 233
  132.081 18280.5 17
  133.0886 91897.3 84
  134.0966 21844.3 20
  137.0964 8786.5 8
  146.0603 9802.6 9
  147.0916 8659.6 8
  148.1121 95608 87
  161.0711 8332.5 8
  163.0863 38811.2 35
  174.0917 37195.7 34
//