ACCESSION: MSBNK-IPB_Halle-PB004702
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9300000000-c29bd55b8ca9510aec2f
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  41.000 73.815 6
  42.000 81.100 7
  43.000 37.384 2
  44.000 40.849 3
  45.000 92.623 8
  51.000 50.059 4
  55.000 62.397 5
  57.000 89.115 7
  60.000 238.688 22
  61.000 12.505 0
  63.000 72.845 6
  64.000 11.374 0
  65.000 1530.390 152
  67.000 22.809 1
  68.000 13.185 0
  69.000 72.497 6
  70.000 45.449 3
  71.000 34.097 2
  74.000 23.086 1
  75.000 51.316 4
  77.000 2679.387 266
  79.000 29.330 1
  81.000 36.543 2
  84.000 133.210 12
  88.000 57.212 4
  91.000 10000.000 999
  92.000 16.605 0
  93.000 15.542 0
  101.000 29.232 1
  102.000 187.975 17
  103.000 4422.035 441
  106.000 235.394 22
  110.000 28.708 1
  111.000 146.629 13
  115.000 19.955 0
  116.000 66.097 5
  119.000 111.137 10
  124.000 25.449 1
  127.000 11.591 0
  128.000 29.256 1
  129.000 41.090 3
  147.000 808.223 79
//