ACCESSION: MSBNK-RIKEN_NPDepo-NGA00467
RECORD_TITLE: Glabranin; 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, 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$SPLASH: splash10-014i-0493000000-0021cb05f884adf32e77
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  90.6 2.06 2
  90.7 3.54 3
  90.8 5.28 5
  90.9 6.79 6
  91.0 7.68 7
  91.1 7.88 7
  91.2 7.46 7
  91.3 6.33 6
  91.4 4.43 4
  91.5 2.24 2
  164.3 2.28 2
  164.4 4.14 4
  164.5 7.03 7
  164.6 11.97 11
  164.7 19.46 19
  164.8 28.41 28
  164.9 36.67 36
  165.0 42.62 42
  165.1 45.27 45
  165.2 43.36 43
  165.3 35.71 35
  165.4 23.36 23
  165.5 10.43 10
  165.6 1.53 1
  268.2 1.24 1
  268.3 3.08 3
  268.4 6.02 6
  268.5 9.84 9
  268.6 15.43 15
  268.7 25.67 25
  268.8 43.42 43
  268.9 66.96 66
  269.0 88.7 88
  269.1 100.0 99
  269.2 96.89 96
  269.3 80.55 80
  269.4 55.24 55
  269.5 28.05 28
  269.6 7.38 7
  269.7 0.0 0
  324.4 1.88 1
  324.5 2.87 2
  324.6 4.1 4
  324.7 7.22 7
  324.8 14.05 14
  324.9 24.25 24
  325.0 34.55 34
  325.1 41.09 41
  325.2 41.89 41
  325.3 36.99 36
  325.4 27.48 27
  325.5 15.73 15
  325.6 5.47 5
  325.7 0.16 0
//