ACCESSION: MSBNK-NaToxAq-NA003354
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2338

CH$NAME: 4-Hydroxycoumarin
CH$NAME: CID 14101
CH$NAME: 2-hydroxychromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0317
CH$SMILES: OC1=CC(=O)C2=CC=CC=C2O1
CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,11H
CH$LINK: CAS 1076-38-6
CH$LINK: PUBCHEM CID:14101
CH$LINK: INCHIKEY OWBBAPRUYLEWRR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13479
CH$LINK: COMPTOX DTXSID50944748

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.096 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.14.1

PK$SPLASH: splash10-03k9-1900000000-bdc8810f114277840d66
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -0.9
  77.0387 C6H5+ 1 77.0386 1.36
  79.0541 C6H7+ 1 79.0542 -2.01
  91.0542 C7H7+ 1 91.0542 -0.47
  93.0333 C6H5O+ 1 93.0335 -1.55
  95.0491 C6H7O+ 1 95.0491 -0.66
  107.0491 C7H7O+ 1 107.0491 -0.56
  119.049 C8H7O+ 1 119.0491 -0.79
  121.0284 C7H5O2+ 1 121.0284 -0.37
  135.0443 C8H7O2+ 1 135.0441 1.56
  163.0389 C9H7O3+ 1 163.039 -0.52
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.997 9214.2 35
  77.0387 2738.1 10
  79.0541 2657.5 10
  91.0542 34247.2 131
  93.0333 2059.5 7
  95.0491 20321.1 77
  107.0491 1272.2 4
  119.049 9175.1 35
  121.0284 142991.1 547
  135.0443 2519.8 9
  163.0389 260811.4 999
//