ACCESSION: MSBNK-HBM4EU-HB002841
RECORD_TITLE: Chlorotoluron-deschloro-OH (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: Chlorotoluron_deschloro-OH_30eV.txt

CH$NAME: Chlorotoluron-deschloro-OH
CH$NAME: 3,3-dimethyl-1-{5-methyl-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl}urea
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₀H₁₄N₂O₂
CH$EXACT_MASS: 194.1055
CH$SMILES: CC1=CC=C(C2C1O2)N(C(N(C)C)=O)[H]
CH$IUPAC: InChI=1S/C10H14N2O2/c1-6-4-5-7(9-8(6)14-9)11-10(13)12(2)3/h4-5,8-9H,1-3H3,(H,11,13)
CH$LINK: INCHIKEY MPSFACCMZJXGAU-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 12.37 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$FOCUSED_ION: PRECURSOR_M/Z 195.1133
MS$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$SPLASH: splash10-0udi-3900000000-12175e888d6192e91fdb
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
97.0534 2781 17
104.0504 7336.9 45
//