ACCESSION: MSBNK-HBM4EU-HB002869
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 12.57 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$SPLASH: splash10-00di-9100000000-b8b267446c66a743950d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0234 4436.8 3
  56.0134 20213 12
  72.0444 1745702 999
  79.0543 8238.8 5
  91.0542 10239.8 6
  92.0495 4477.2 3
  105.0699 48264.6 28
  115.0542 22623.4 13
  117.0574 13964.3 8
  130.0652 8775.9 5
  132.0446 10553.2 6
  132.0808 163140.6 93
  160.0759 3878.5 2
//