ACCESSION: MSBNK-NaToxAq-NA000196
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 170%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 170 % (nominal)
AC$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$SPLASH: splash10-0690-9200000000-306b2e970c0b4f21afbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9968 C3HO2+ 1 68.9971 -4.54
  75.0227 C6H3+ 1 75.0229 -3.52
  77.0383 C6H5+ 1 77.0386 -3.33
  79.054 C6H7+ 1 79.0542 -2.78
  87.023 C7H3+ 1 87.0229 0.58
  89.0384 C7H5+ 1 89.0386 -1.89
  91.0541 C7H7+ 1 91.0542 -1.7
  93.0334 C6H5O+ 1 93.0335 -0.65
  95.049 C6H7O+ 1 95.0491 -1.24
  105.0446 C6H5N2+ 1 105.0447 -1.37
  111.0437 C6H7O2+ 1 111.0441 -3.12
  113.0391 C9H5+ 1 113.0386 4.38
  121.0281 C7H5O2+ 1 121.0284 -2.43
  121.0393 C6H5N2O+ 1 121.0396 -2.46
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.9968 145925.4 999
  75.0227 17828 122
  77.0383 102437.3 701
  79.054 9722.1 66
  87.023 2904.7 19
  89.0384 34573.3 236
  91.0541 18272.4 125
  93.0334 9233.1 63
  95.049 20601.4 141
  105.0446 77386.5 529
  111.0437 2027.4 13
  113.0391 2064.5 14
  121.0281 10181.4 69
  121.0393 20479.7 140
//