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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03269

angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03269
RECORD_TITLE: angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins

CH$NAME: angelicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C11H6O3
CH$EXACT_MASS: 186.1687
CH$SMILES: O=c1ccc2ccc3occc3c2o1
CH$IUPAC: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
CH$LINK: CAS 523-50-2
CH$LINK: CHEMSPIDER 10208
CH$LINK: INCHIKEY XDROKJSWHURZGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00200321
CH$LINK: PUBCHEM CID:10658

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-6738a2bf86373bd7f6f1
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  186.2 0.05 0
  186.3 1.6 1
  186.4 6.02 6
  186.5 13.85 13
  186.6 25.52 25
  186.7 41.64 41
  186.8 61.67 61
  186.9 81.76 81
  187.0 95.85 95
  187.1 100.0 99
  187.2 94.07 93
  187.3 78.6 78
  187.4 54.41 54
  187.5 26.88 26
  187.6 5.61 5
  187.7 0.0 0
//

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