ACCESSION: MSBNK-NaToxAq-NA000198
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-016r-9200000000-5b1b919643ead5f0bbe9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -2.22
  75.0229 C6H3+ 1 75.0229 -0.77
  77.0385 C6H5+ 1 77.0386 -1.06
  79.0543 C6H7+ 1 79.0542 0.51
  87.0231 C7H3+ 1 87.0229 1.45
  89.0386 C7H5+ 1 89.0386 0.59
  91.0542 C7H7+ 1 91.0542 -0.36
  93.0339 C6H5O+ 1 93.0335 3.95
  95.0491 C6H7O+ 1 95.0491 -0.03
  105.0448 C6H5N2+ 1 105.0447 0.59
  121.0283 C7H5O2+ 1 121.0284 -0.54
  121.0397 C6H5N2O+ 1 121.0396 0.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.997 76411 999
  75.0229 10554.1 137
  77.0385 52364.8 684
  79.0543 3121.3 40
  87.0231 2184.7 28
  89.0386 19554.9 255
  91.0542 6144.4 80
  93.0339 2482.6 32
  95.0491 8859.8 115
  105.0448 37846.4 494
  121.0283 2240.3 29
  121.0397 6104.2 79
//