ACCESSION: MSBNK-IPB_Halle-PB004703
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:28 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$MASS_SPECTROMETRY: COLLISION_ENERGY 28 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9100000000-161d49edf4310e8a785c
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  39.000 24.080 1
  40.000 16.007 0
  41.000 45.619 3
  42.000 71.283 6
  43.000 50.045 4
  44.000 60.255 5
  45.000 75.501 6
  47.000 18.095 0
  51.000 70.354 6
  55.000 45.757 3
  56.000 40.060 3
  57.000 109.192 9
  60.000 110.865 10
  61.000 25.841 1
  63.000 115.842 10
  64.000 22.591 1
  65.000 2892.676 288
  67.000 56.015 4
  69.000 63.159 5
  75.000 18.186 0
  77.000 2828.937 281
  82.000 12.696 0
  84.000 144.521 13
  85.000 19.103 0
  91.000 10000.000 999
  97.000 22.697 1
  101.000 51.298 4
  102.000 115.793 10
  103.000 1735.203 172
  106.000 80.813 7
  107.000 12.484 0
  109.000 15.024 0
  111.000 51.745 4
  117.000 13.066 0
  119.000 52.044 4
  129.000 30.165 2
  132.000 41.595 3
  147.000 231.583 22
//