ACCESSION: MSBNK-HBM4EU-HB002877
RECORD_TITLE: Isoproturon-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 55%; 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_55eV.txt

CH$NAME: Isoproturon-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₁₈N₂O₂
CH$EXACT_MASS: 222.1365
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55% (nominal)
AC$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 10.57 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$FOCUSED_ION: PRECURSOR_M/Z 223.1443
MS$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$SPLASH: splash10-00di-9000000000-3e6a62cea2c9fe74a3c6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0233 9582.7 6
  53.0026 6120.3 4
  53.0389 34206.8 23
  55.0546 21774.3 14
  56.0134 91962 61
  58.0654 70644.8 47
  59.0494 38507 25
  65.0387 79832.9 53
  67.0543 7934.9 5
  68.0496 53432.2 35
  70.0652 15806.8 10
  72.0444 1516972 999
  73.0649 34860.6 23
  77.0386 25724.5 17
  78.0337 9899.8 7
  79.0542 83261.9 55
  80.0495 14852.2 10
  81.0336 66017.7 43
  89.0386 5857 4
  91.0417 11631.8 8
  91.0542 27659 18
  92.0494 6334.7 4
  93.0572 11141.6 7
  94.0652 28324.1 19
  95.0492 48313.4 32
  96.0445 14987.7 10
  105.0449 22451.3 15
  106.0651 76169.9 50
  108.0444 64431.9 42
  108.057 13929.3 9
  115.0544 8364.8 6
  118.0651 6453.7 4
  137.0602 5378.7 4
  150.0913 6464.5 4
//