ACCESSION: MSBNK-IPB_Halle-PB004701
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:23 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3881
COMMENT: CONFIDENCE confident structure

CH$NAME: Coumarin
CH$NAME: chromen-2-one
CH$COMPOUND_CLASS: Natural Product; Coumarins
CH$FORMULA: C₉H₆O₂
CH$EXACT_MASS: 146.03678
CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
CH$LINK: INCHIKEY ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:323
CH$LINK: COMPTOX DTXSID7020348

AC$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 23 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f6x-9500000000-da852779b618f093b767
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.000 28.317 1
  42.000 105.106 9
  43.000 16.118 0
  44.000 20.610 1
  45.000 86.296 7
  51.000 21.613 1
  55.000 31.778 2
  56.000 37.458 2
  57.000 97.517 8
  60.000 228.276 21
  61.000 12.728 0
  63.000 39.228 2
  65.000 1261.248 125
  69.000 71.009 6
  70.000 64.404 5
  73.000 48.850 3
  75.000 18.470 0
  77.000 2611.513 260
  79.000 21.151 1
  83.000 76.866 6
  84.000 175.146 16
  85.000 21.139 1
  87.000 17.784 0
  88.000 14.713 0
  91.000 10000.000 999
  92.000 36.259 2
  93.000 13.571 0
  98.000 12.192 0
  101.000 14.281 0
  102.000 272.939 26
  103.000 5428.623 541
  105.000 69.048 5
  106.000 283.292 27
  109.000 24.686 1
  110.000 31.052 2
  111.000 171.175 16
  115.000 18.958 0
  117.000 15.028 0
  119.000 84.746 7
  124.000 21.432 1
  128.000 20.127 1
  129.000 26.687 1
  130.000 16.093 0
  132.000 21.096 1
  144.000 11.308 0
  147.000 1940.803 193
//