ACCESSION: MSBNK-NaToxAq-NA000194
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160 % (nominal)
AC$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 8.047 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0388
MS$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$SPLASH: splash10-056r-9400000000-51f8181088d3340b8912
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0226 C6H3+ 1 75.0229 -4.64
  77.0382 C6H5+ 1 77.0386 -4.42
  79.0539 C6H7+ 1 79.0542 -4.32
  87.0227 C7H3+ 1 87.0229 -2.67
  89.0383 C7H5+ 1 89.0386 -2.92
  91.054 C7H7+ 1 91.0542 -2.95
  93.0332 C6H5O+ 1 93.0335 -2.78
  95.0489 C6H7O+ 1 95.0491 -2.52
  105.0445 C6H5N2+ 1 105.0447 -2.6
  111.0438 C6H7O2+ 1 111.0441 -2.43
  113.0384 C9H5+ 1 113.0386 -1.9
  121.028 C7H5O2+ 1 121.0284 -3.32
  121.0392 C6H5N2O+ 1 121.0396 -3.72
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0226 26589.8 142
  77.0382 186347.3 999
  79.0539 24728.2 132
  87.0227 1387.3 7
  89.0383 58440 313
  91.054 45898.1 246
  93.0332 30295.4 162
  95.0489 39490.5 211
  105.0445 126798.5 679
  111.0438 8339.7 44
  113.0384 1762 9
  121.028 35295.4 189
  121.0392 54703.7 293
//