ACCESSION: MSBNK-NaToxAq-NA000191
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal)
AC$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$SPLASH: splash10-00fu-9600000000-d3df9f456c38b56e7378
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0227 C6H3+ 1 75.0229 -3.6
  77.0383 C6H5+ 1 77.0386 -3.37
  79.054 C6H7+ 1 79.0542 -2.97
  89.0384 C7H5+ 1 89.0386 -1.49
  91.0541 C7H7+ 1 91.0542 -1.37
  93.0334 C6H5O+ 1 93.0335 -1.27
  94.0412 C6H6O+ 1 94.0413 -1.19
  95.049 C6H7O+ 1 95.0491 -1.35
  101.0384 C8H5+ 1 101.0386 -1.28
  105.0446 C6H5N2+ 1 105.0447 -1.04
  107.0488 C7H7O+ 1 107.0491 -2.92
  111.0439 C6H7O2+ 1 111.0441 -1.2
  113.0387 C9H5+ 1 113.0386 1.08
  121.0283 C7H5O2+ 1 121.0284 -1.21
  121.0395 C6H5N2O+ 1 121.0396 -1.49
  129.0446 C8H5N2+ 1 129.0447 -0.86
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  75.0227 24831.5 98
  77.0383 250638 999
  79.054 60983.1 243
  89.0384 79951 318
  91.0541 142445.1 567
  93.0334 94860.9 378
  94.0412 1915.9 7
  95.049 74091.1 295
  101.0384 3387.5 13
  105.0446 157047.1 625
  107.0488 3370.6 13
  111.0439 27850.7 111
  113.0387 2250.1 8
  121.0283 179108.2 713
  121.0395 173634.3 692
  129.0446 7170.9 28
//