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MassBank Record: MSBNK-RIKEN_NPDepo-NGA03271

angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA03271
RECORD_TITLE: angelicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0900000000-7ee20cf6063e1d759576
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  114.6 1.68 1
  114.7 2.69 2
  114.8 3.97 3
  114.9 5.4 5
  115.0 6.57 6
  115.1 7.0 6
  115.2 6.45 6
  115.3 5.07 5
  115.4 3.19 3
  130.3 1.14 1
  130.4 3.79 3
  130.5 9.09 9
  130.6 17.56 17
  130.7 28.95 28
  130.8 41.81 41
  130.9 53.24 53
  131.0 60.18 60
  131.1 61.47 61
  131.2 57.64 57
  131.3 48.74 48
  131.4 34.62 34
  131.5 18.0 17
  131.6 4.63 4
  131.7 0.0 0
  142.5 1.35 1
  142.6 2.32 2
  142.7 3.66 3
  142.8 5.42 5
  142.9 7.28 7
  143.0 8.64 8
  143.1 9.07 9
  143.2 8.54 8
  143.3 7.12 7
  143.4 4.9 4
  143.5 2.37 2
  158.5 1.19 1
  158.6 2.24 2
  158.7 3.61 3
  158.8 5.25 5
  158.9 6.9 6
  159.0 8.04 8
  159.1 8.25 8
  159.2 7.45 7
  159.3 5.79 5
  159.4 3.62 3
  159.5 1.54 1
  186.2 0.11 0
  186.3 2.16 2
  186.4 7.75 7
  186.5 17.25 17
  186.6 30.31 30
  186.7 46.65 46
  186.8 65.29 65
  186.9 83.02 82
  187.0 95.52 95
  187.1 100.0 99
  187.2 94.51 94
  187.3 76.87 76
  187.4 48.77 48
  187.5 19.7 19
  187.6 1.35 1
//

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