ACCESSION: MSBNK-NaToxAq-NA000188
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 7.960 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.0391
MS$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$SPLASH: splash10-01b9-9400000000-ba49a24f7f1f7ee8c2d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0226 C5H3+ 1 63.0229 -4.43
  65.0383 C5H5+ 1 65.0386 -4.4
  67.0539 C5H7+ 1 67.0542 -4.26
  68.9969 C3HO2+ 1 68.9971 -3.67
  75.0228 C6H3+ 1 75.0229 -1.86
  77.0384 C6H5+ 1 77.0386 -2.15
  79.0541 C6H7+ 1 79.0542 -1.84
  89.0385 C7H5+ 1 89.0386 -0.67
  91.0542 C7H7+ 1 91.0542 -0.82
  93.0334 C6H5O+ 1 93.0335 -0.71
  95.0491 C6H7O+ 1 95.0491 -0.71
  101.0385 C8H5+ 1 101.0386 -0.3
  105.0446 C6H5N2+ 1 105.0447 -0.76
  107.049 C7H7O+ 1 107.0491 -0.89
  111.044 C6H7O2+ 1 111.0441 -0.63
  119.049 C8H7O+ 1 119.0491 -1.19
  121.0283 C7H5O2+ 1 121.0284 -0.7
  121.0394 C6H5N2O+ 1 121.0396 -1.8
  122.0361 C7H6O2+ 1 122.0362 -0.85
  129.0446 C8H5N2+ 1 129.0447 -1.07
  145.0281 C9H5O2+ 1 145.0284 -2.13
  163.0388 C9H7O3+ 1 163.039 -1.06
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0226 14817.3 10
  65.0383 1357643.5 999
  67.0539 9066.9 6
  68.9969 556984.3 409
  75.0228 22123.4 16
  77.0384 333042.6 245
  79.0541 143264.4 105
  89.0385 97202.6 71
  91.0542 463538.8 341
  93.0334 321592.1 236
  95.0491 171001.2 125
  101.0385 9358.5 6
  105.0446 180598.6 132
  107.049 19014 13
  111.044 71922.7 52
  119.049 4087.7 3
  121.0283 898127.1 660
  121.0394 483857.9 356
  122.0361 3104.2 2
  129.0446 20943.3 15
  145.0281 4585.5 3
  163.0388 15290.6 11
//