ACCESSION: MSBNK-HBM4EU-HB002874
RECORD_TITLE: Isoproturon-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, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Isoproturon_OH_30eV.txt

CH$NAME: Isoproturon-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₁₈N₂O₂
CH$EXACT_MASS: 222.1359
CH$SMILES: C(*)C(C)C1=C(*)C(*)=C(C=C1)NC(=O)N(C)C(*) *=[OH (n=1) & H (n=3)]
CH$IUPAC: N/A

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 11.21 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$FOCUSED_ION: PRECURSOR_M/Z 223.1437
MS$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$SPLASH: splash10-05fr-9100000000-5599e91d29152dd7e706
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0391 2734.9 6
  55.0545 3119.6 7
  59.0494 331466.7 761
  67.0543 5319.5 12
  69.0089 3362.4 8
  72.0444 434946 999
  79.0542 3776.5 9
  91.0543 4405.7 10
  92.0496 2603.5 6
  93.0574 3956.6 9
  93.07 7979.3 18
  95.0491 2376.6 5
  103.0543 3400.9 8
  106.0652 11423.4 26
  107.0857 3546.9 8
  108.0807 17756.1 41
  111.0438 3131.6 7
  117.07 7878.4 18
  119.0856 3466.3 8
  120.0446 9305.9 21
  131.0496 2846.5 7
  132.0445 17385.5 40
  134.0965 15161.3 35
  137.0963 3246.4 7
  160.0756 18535.6 43
//