ACCESSION: MSBNK-UFZ-WANA4114237762PH
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4-Hydroxycoumarin
CH$NAME: 4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.031694052
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
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 7.999 min

MS$FOCUSED_ION: BASE_PEAK 163.039
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 13408374
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 3.11.2

PK$SPLASH: splash10-00di-5900000000-ebd76eb1202582aee5ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9968 C3HO2+ 1 68.9971 -4.48
  77.0383 C6H5+ 1 77.0386 -3.38
  79.054 C6H7+ 1 79.0542 -2.87
  89.0384 C7H5+ 1 89.0386 -2.36
  91.054 C7H7+ 1 91.0542 -2.5
  93.0332 C6H5O+ 1 93.0335 -2.61
  95.0489 C6H7O+ 1 95.0491 -2.57
  101.0383 C8H5+ 1 101.0386 -3.17
  107.0489 C7H7O+ 1 107.0491 -2.43
  111.0439 C6H7O2+ 1 111.0441 -1.78
  119.0489 C8H7O+ 1 119.0491 -1.67
  121.0281 C7H5O2+ 1 121.0284 -2.39
  139.0387 C7H7O3+ 1 139.039 -1.97
  145.028 C9H5O2+ 1 145.0284 -2.95
  163.0386 C9H7O3+ 1 163.039 -2.17
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  68.9968 349995.2 168
  77.0383 63361.2 30
  79.054 72329.8 34
  89.0384 12195.7 5
  91.054 676952.4 325
  93.0332 148183.8 71
  95.0489 345697.1 166
  101.0383 2443.4 1
  107.0489 35163 16
  111.0439 19621.8 9
  119.0489 62702.8 30
  121.0281 2076702.4 999
  139.0387 13786.1 6
  145.028 14193.3 6
  163.0386 711117.6 342
//