ACCESSION: MSBNK-HBM4EU-HB002938
RECORD_TITLE: Cypermethrin-diOH (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; R=70000; [M-H]-
DATE: 2020.02.03
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, isomers possible (Level 3a)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Cypermethrin_diOH_CE42eV.txt

CH$NAME: Cypermethrin-diOH
CH$NAME: 3-(4-hydroxyphenoxy)benzoic acid
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₁₀O₄
CH$EXACT_MASS: 230.0579
CH$SMILES: OC(=O)C1=CC(OC2=CC=C(O)C=C2)=CC=C1
CH$IUPAC: InChI=1S/C13H10O4/c14-10-4-6-11(7-5-10)17-12-3-1-2-9(8-12)13(15)16/h1-8,14H,(H,15,16)
CH$LINK: CAS 35065-12-4
CH$LINK: COMPTOX DTXSID50188569
CH$LINK: INCHIKEY OSGCDVKVZWMYBG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:161852

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.14
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 229.0508
MS$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$SPLASH: splash10-0a4i-1900000000-5d22409ab1da69a71a97
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0137 15212 4
  69.0346 10698.7 3
  81.0346 7976.3 2
  85.0296 52500.9 14
  93.0346 895675.1 231
  95.0139 62692.5 16
  96.9929 10103 3
  99.0087 9909.5 3
  108.0218 150842.8 39
  109.0296 3880590 999
  113.0243 9387.4 2
  123.0089 71466.1 18
  151.0219 37571.9 10
  167.017 76801.9 20
  167.0502 25228.4 6
  168.0204 8335.6 2
  183.0452 29552.8 8
  185.0611 1465435 377
  229.0507 436217.1 112
//