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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03272

angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03272
RECORD_TITLE: angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0900000000-5820f07ba115e8241cce
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  76.5 1.73 1
  76.6 2.69 2
  76.7 3.98 3
  76.8 5.79 5
  76.9 7.81 7
  77.0 9.27 9
  77.1 9.71 9
  77.2 9.21 9
  77.3 7.88 7
  77.4 5.66 5
  77.5 2.96 2
  114.5 1.29 1
  114.6 2.54 2
  114.7 4.23 4
  114.8 6.28 6
  114.9 8.39 8
  115.0 9.96 9
  115.1 10.44 10
  115.2 9.66 9
  115.3 7.85 7
  115.4 5.33 5
  115.5 2.65 2
  130.2 0.14 0
  130.3 1.29 1
  130.4 5.98 5
  130.5 15.48 15
  130.6 29.6 29
  130.7 47.34 47
  130.8 67.14 67
  130.9 85.58 85
  131.0 97.64 97
  131.1 100.0 99
  131.2 92.93 92
  131.3 77.76 77
  131.4 55.44 55
  131.5 29.81 29
  131.6 8.69 8
  131.7 0.0 0
  186.7 2.66 2
  186.8 3.77 3
  186.9 4.89 4
  187.0 5.7 5
  187.1 5.92 5
  187.2 5.49 5
  187.3 4.41 4
  187.4 2.81 2
//

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