ACCESSION: MSBNK-Athens_Univ-AU231206
RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-QTOF; MS2; CE: Ramp 16.7-25.0 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2312

CH$NAME: 4-Hydroxycoumarin
CH$NAME: 4-hydroxychromen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₃
CH$EXACT_MASS: 162.0316941
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.7-25.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.967 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 376.24
MS$FOCUSED_ION: PRECURSOR_M/Z 163.039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03di-0900000000-b377a5eff2f83dc18f90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.038 C5H5+ 1 65.0386 -8.82
  68.9968 C3HO2+ 1 68.9971 -4.76
  91.0545 C7H7+ 1 91.0542 2.5
  95.0494 C6H7O+ 1 95.0491 2.35
  119.0494 C8H7O+ 1 119.0491 2.19
  121.028 C7H5O2+ 1 121.0284 -3.26
  122.0314 C6[13]CH5O2+ 1 122.0323 -7.54
  139.0388 C7H7O3+ 1 139.039 -1.52
  163.0382 C9H7O3+ 1 163.039 -4.92
  164.041 C8[13]CH7O3+ 1 164.0429 -11.38
  165.0446 C7[13]C2H7O3+ 1 165.0462 -10.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.038 456 5
  68.9968 1860 22
  91.0545 1212 14
  95.0494 1076 12
  119.0494 1144 13
  121.028 33740 401
  122.0314 2016 23
  139.0388 1092 12
  163.0382 84028 999
  164.041 5732 68
  165.0446 544 6
//