ACCESSION: MSBNK-NaToxAq-NA003727
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 8.040 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$SPLASH: splash10-00di-9800000000-5619303eb853debe4e2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.73
  68.9971 C3HO2+ 1 68.9971 -0.32
  77.0386 C6H5+ 1 77.0386 0.02
  79.0542 C6H7+ 1 79.0542 0.04
  89.0386 C7H5+ 1 89.0386 0.18
  91.0542 C7H7+ 1 91.0542 -0.04
  92.0257 C6H4O+ 1 92.0257 0.36
  93.0335 C6H5O+ 1 93.0335 0.02
  95.0491 C6H7O+ 1 95.0491 0.08
  107.0492 C7H7O+ 1 107.0491 1
  111.0439 C6H7O2+ 1 111.0441 -1.47
  119.0495 C8H7O+ 1 119.0491 2.72
  121.0284 C7H5O2+ 1 121.0284 0.05
  163.039 C9H7O3+ 1 163.039 0.15
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  65.0385 39203.3 234
  68.9971 27513.3 164
  77.0386 15301.5 91
  79.0542 9260.7 55
  89.0386 4619.4 27
  91.0542 51302.2 307
  92.0257 2033.2 12
  93.0335 21682.8 129
  95.0491 19962.7 119
  107.0492 2947.9 17
  111.0439 2854.2 17
  119.0495 1239.5 7
  121.0284 166663.6 999
  163.039 11564.9 69
//