ACCESSION: MSBNK-NaToxAq-NA000179
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: 4-Hydroxycoumarin
CH$NAME: 4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0317
CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12
CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H
CH$LINK: CAS 1076-38-6
CH$LINK: CHEBI 40070
CH$LINK: KEGG C20414
CH$LINK: PUBCHEM CID:54682930
CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10254753
CH$LINK: COMPTOX DTXSID8061472

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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.999 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0392
MS$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 2.9.1

PK$SPLASH: splash10-0229-3900000000-731adbf47e2ee72ed20b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -4.43
  68.9969 C3HO2+ 1 68.9971 -3.69
  77.0384 C6H5+ 1 77.0386 -2.04
  79.0541 C6H7+ 1 79.0542 -1.64
  89.0386 C7H5+ 1 89.0386 -0.28
  91.0542 C7H7+ 1 91.0542 -0.76
  93.0334 C6H5O+ 1 93.0335 -0.72
  95.0491 C6H7O+ 1 95.0491 -0.55
  105.0447 C6H5N2+ 1 105.0447 -0.63
  107.0491 C7H7O+ 1 107.0491 -0.31
  111.044 C6H7O2+ 1 111.0441 -0.72
  119.0491 C8H7O+ 1 119.0491 0.07
  121.0283 C7H5O2+ 1 121.0284 -0.88
  129.0445 C8H5N2+ 1 129.0447 -1.6
  139.0388 C7H7O3+ 1 139.039 -1.39
  145.0283 C9H5O2+ 1 145.0284 -1.04
  163.0387 C9H7O3+ 1 163.039 -1.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0383 61555.8 23
  68.9969 361416.8 138
  77.0384 47272.7 18
  79.0541 54148.8 20
  89.0386 5660.9 2
  91.0542 768025.9 294
  93.0334 96099.7 36
  95.0491 434998.1 167
  105.0447 12708.3 4
  107.0491 35601.2 13
  111.044 12523.2 4
  119.0491 129038.2 49
  121.0283 2602138.8 999
  129.0445 18377.2 7
  139.0388 17126.3 6
  145.0283 12546.6 4
  163.0387 1917278.6 736
//