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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00465

Glabranin; 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-NGA00465
RECORD_TITLE: Glabranin; 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, Pyrans

CH$NAME: Glabranin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C20H20O4
CH$EXACT_MASS: 324.38
CH$SMILES: CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
CH$IUPAC: InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
CH$LINK: CAS 41983-91-9
CH$LINK: CHEMSPIDER 2397096
CH$LINK: INCHIKEY DAWSYIQAGQMLFS-SFHVURJKSA-N
CH$LINK: COMPTOX DTXSID00194796
CH$LINK: PUBCHEM CID:124049

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$SPLASH: splash10-004i-0019000000-10d4830ba03a70369cd8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  268.5 1.65 1
  268.6 2.75 2
  268.7 5.01 5
  268.8 8.85 8
  268.9 13.51 13
  269.0 17.24 17
  269.1 18.75 18
  269.2 17.89 17
  269.3 15.03 15
  269.4 10.55 10
  269.5 5.44 5
  269.6 1.38 1
  324.3 1.29 1
  324.4 3.64 3
  324.5 6.89 6
  324.6 11.11 11
  324.7 18.6 18
  324.8 32.92 32
  324.9 54.44 54
  325.0 77.7 77
  325.1 94.68 94
  325.2 100.0 99
  325.3 91.96 91
  325.4 71.47 71
  325.5 43.44 43
  325.6 17.2 17
  325.7 1.3 1
//

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