ACCESSION: MSBNK-HBM4EU-HB002876
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: 222.1361
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 9.53 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$FOCUSED_ION: PRECURSOR_M/Z 223.1439
MS$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$SPLASH: splash10-00di-9100000000-c2cef9710512a61732e4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0234 45812.6 9
  53.0026 21391.6 4
  53.0389 87236.6 18
  56.0134 268061.4 55
  59.0494 1228060 252
  65.0388 122136 25
  72.0444 4868984 999
  77.0386 219035.6 45
  78.034 51822.5 11
  79.0542 62046.4 13
  89.0454 18826 4
  91.0543 258438.4 53
  92.0495 59685.5 12
  93.0574 139546.1 29
  95.0493 228311.5 47
  96.0445 54602.2 11
  99.0296 19391.5 4
  103.0542 38090.8 8
  104.0495 144924.8 30
  105.0449 84855.7 17
  106.0653 60211.3 12
  107.0493 47585.4 10
  115.0543 206258 42
  116.0621 35075.9 7
  117.0574 42671 9
  118.0653 18413.5 4
  119.0731 21212.6 4
  132.0445 285172 59
//