ACCESSION: MSBNK-RIKEN_NPDepo-NGA00468
RECORD_TITLE: Glabranin; 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, 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$SPLASH: splash10-014i-2910000000-bd1223433d3ac22f7f7a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  90.3 1.47 1
  90.4 2.63 2
  90.5 4.43 4
  90.6 7.61 7
  90.7 13.03 13
  90.8 20.59 20
  90.9 28.47 28
  91.0 34.07 34
  91.1 35.81 35
  91.2 33.62 33
  91.3 27.97 27
  91.4 19.53 19
  91.5 10.14 10
  91.6 2.74 2
  130.6 1.74 1
  130.7 2.84 2
  130.8 4.5 4
  130.9 6.29 6
  131.0 7.52 7
  131.1 7.77 7
  131.2 7.06 7
  131.3 5.55 5
  131.4 3.48 3
  164.1 0.69 0
  164.2 1.93 1
  164.3 4.18 4
  164.4 8.0 7
  164.5 15.22 15
  164.6 28.12 28
  164.7 46.83 46
  164.8 67.87 67
  164.9 85.93 85
  165.0 97.07 96
  165.1 100.0 99
  165.2 93.95 93
  165.3 77.49 77
  165.4 51.84 51
  165.5 24.3 24
  165.6 4.64 4
  165.7 0.0 0
  268.5 2.5 2
  268.6 3.7 3
  268.7 6.05 6
  268.8 10.68 10
  268.9 17.19 17
  269.0 23.13 23
  269.1 25.89 25
  269.2 24.74 24
  269.3 20.48 20
  269.4 14.2 14
  269.5 7.31 7
  269.6 1.87 1
//