ACCESSION: MSBNK-UFZ-WANA4114155BE0PH
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 7.949 min

MS$FOCUSED_ION: BASE_PEAK 163.0391
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 11729993
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$SPLASH: splash10-03k9-1900000000-548158dfc8d23f877c15
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9968 C3HO2+ 1 68.9971 -4.25
  77.0383 C6H5+ 1 77.0386 -3.35
  79.054 C6H7+ 1 79.0542 -2.63
  91.054 C7H7+ 1 91.0542 -2.31
  93.0333 C6H5O+ 1 93.0335 -2.02
  95.0489 C6H7O+ 1 95.0491 -2.09
  107.0488 C7H7O+ 1 107.0491 -2.84
  119.0489 C8H7O+ 1 119.0491 -1.73
  121.0281 C7H5O2+ 1 121.0284 -2.27
  139.0386 C7H7O3+ 1 139.039 -2.67
  145.0281 C9H5O2+ 1 145.0284 -1.8
  163.0386 C9H7O3+ 1 163.039 -2.13
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.9968 235717.2 69
  77.0383 24297 7
  79.054 24566.6 7
  91.054 541582.8 159
  93.0333 35589.8 10
  95.0489 335585.3 98
  107.0488 20702.1 6
  119.0489 145586.6 42
  121.0281 1991749.6 587
  139.0386 13287.4 3
  145.0281 5685.5 1
  163.0386 3389555.5 999
//