ACCESSION: MSBNK-RIKEN_NPDepo-NGA00466
RECORD_TITLE: Glabranin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-00or-0169000000-7f05b83d1d57d046e412
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  164.5 1.86 1
  164.6 3.42 3
  164.7 5.71 5
  164.8 8.55 8
  164.9 11.31 11
  165.0 13.12 13
  165.1 13.51 13
  165.2 12.49 12
  165.3 10.15 10
  165.4 6.7 6
  165.5 3.04 3
  268.2 0.81 0
  268.3 2.32 2
  268.4 4.7 4
  268.5 7.32 7
  268.6 10.51 10
  268.7 16.79 16
  268.8 28.77 28
  268.9 45.38 45
  269.0 61.21 61
  269.1 70.34 70
  269.2 69.82 69
  269.3 59.59 59
  269.4 41.79 41
  269.5 21.58 21
  269.6 5.82 5
  269.7 0.02 0
  324.2 0.53 0
  324.3 2.2 2
  324.4 5.13 5
  324.5 8.58 8
  324.6 12.67 12
  324.7 20.23 20
  324.8 35.0 34
  324.9 56.86 56
  325.0 79.78 79
  325.1 95.84 95
  325.2 100.0 99
  325.3 90.79 90
  325.4 69.49 69
  325.5 41.44 41
  325.6 15.91 15
  325.7 0.72 0
//