ACCESSION: MSBNK-NaToxAq-NA000193
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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 8.021 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$SPLASH: splash10-06fr-9300000000-79e4cbbd6c008c0461fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9968 C3HO2+ 1 68.9971 -4
  75.0228 C6H3+ 1 75.0229 -2.28
  77.0384 C6H5+ 1 77.0386 -2.28
  79.0541 C6H7+ 1 79.0542 -1.91
  89.0385 C7H5+ 1 89.0386 -0.46
  91.0542 C7H7+ 1 91.0542 -0.45
  93.0335 C6H5O+ 1 93.0335 -0.12
  94.0413 C6H6O+ 1 94.0413 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.14
  101.0386 C8H5+ 1 101.0386 0.68
  105.0447 C6H5N2+ 1 105.0447 -0.02
  107.0491 C7H7O+ 1 107.0491 -0.14
  111.044 C6H7O2+ 1 111.0441 -0.72
  113.0384 C9H5+ 1 113.0386 -1.95
  121.0284 C7H5O2+ 1 121.0284 -0.45
  121.0396 C6H5N2O+ 1 121.0396 -0.54
  129.0446 C8H5N2+ 1 129.0447 -1.1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.9968 196189.9 999
  75.0228 18071.1 92
  77.0384 156384 796
  79.0541 24907.8 126
  89.0385 54787 278
  91.0542 57252.2 291
  93.0335 35195.6 179
  94.0413 1275.3 6
  95.0491 37986.5 193
  101.0386 1341.1 6
  105.0447 100040.6 509
  107.0491 1605.8 8
  111.044 10607.1 54
  113.0384 2316.8 11
  121.0284 57811 294
  121.0396 66351.1 337
  129.0446 3557.2 18
//