ACCESSION: MSBNK-HBM4EU-HB002867
RECORD_TITLE: Isoproturon-N-demethyl (PROBABLE); 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: Probable structure confirmed via library spectrum match (Level 2a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Isoproturon_N-demethyl_30eV.txt

CH$NAME: Isoproturon-N-demethyl
CH$NAME: 3-methyl-1-[4-(propan-2-yl)phenyl]urea
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₁H₁₆N₂O
CH$EXACT_MASS: 192.1254
CH$SMILES: CC(C)C1=CC=C(C=C1)NC(=O)N(C)
CH$IUPAC: InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)
CH$LINK: CAS 34123-57-4
CH$LINK: COMPTOX DTXSID90891449
CH$LINK: INCHIKEY DOULWWSSZVEPIN-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:182167

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 12.75 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$FOCUSED_ION: PRECURSOR_M/Z 193.1332
MS$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$SPLASH: splash10-0006-9100000000-6705283cd4bfeb2edcde
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  51.0233 24752 3
  53.039 143350.1 18
  56.0138 14648.7 2
  58.029 457767.6 57
  67.0543 25538.5 3
  77.0386 412722 51
  79.0542 32642 4
  91.0542 321276.1 40
  92.0496 73208.2 9
  93.0574 114863.2 14
  93.0699 22134.6 3
  94.0652 8040546 999
  95.0492 365281.2 45
  103.0541 33578.3 4
  104.0622 49616.5 6
  105.0448 144061.7 18
  106.065 19013.4 2
  107.0857 56031.2 7
  117.0698 53301.6 7
  119.0731 57085.1 7
  120.0446 53633.7 7
  121.0888 51565.5 6
  134.0964 120994.1 15
  136.1121 512736 64
  137.0964 18184 2
  151.0868 66841.8 8
//