ACCESSION: MSBNK-HBM4EU-HB002871
RECORD_TITLE: Isoproturon-desaturation (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_desaturation_30eV.txt

CH$NAME: Isoproturon-desaturation
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₂H₁₆N₂O
CH$EXACT_MASS: 204.1255
CH$SMILES: C=C(C)C1=CC=C(C=C1)NC(=O)N(C)C
CH$IUPAC: InChI=1S/C12H16N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-8H,1H2,2-4H3,(H,13,15)
CH$LINK: INCHIKEY LCZPPCKAMWQGTF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:102023379

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 9.8 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$FOCUSED_ION: PRECURSOR_M/Z 205.1333
MS$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$SPLASH: splash10-0089-5900000000-d3bd42ca13babf8c8753
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0546 15473.2 16
  56.0134 5205.9 5
  59.0494 32346.7 33
  69.0336 5856 6
  71.0605 7059 7
  72.0444 706867.7 732
  73.0648 2899 3
  77.0386 3276 3
  91.0544 8793.1 9
  92.0495 16545 17
  93.0698 3207 3
  95.0493 9017.7 9
  104.0496 25098.7 26
  105.07 8195.5 8
  107.0492 35293.6 37
  115.0543 25320.7 26
  116.0497 3047.4 3
  117.0574 18097.7 19
  117.0699 12627.2 13
  118.065 21852.5 23
  120.0445 76111.2 79
  132.0445 964849 999
  132.081 36554.9 38
  133.0651 4162.9 4
  133.0891 3104 3
  135.0804 10906.1 11
  140.0494 3643.4 4
  142.0652 24234.5 25
  144.0445 10598.5 11
  145.0518 2896.6 3
  160.0758 125863.6 130
//