ACCESSION: MSBNK-RIKEN_NPDepo-NGA02932
RECORD_TITLE: isoosajin; 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$NAME: isoosajin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₅H₂₄O₅
CH$EXACT_MASS: 404.467
CH$SMILES: CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1
CH$IUPAC: InChI=1S/C25H24O5/c1-24(2)11-9-16-21(29-24)17-10-12-25(3,4)30-23(17)19-20(27)18(13-28-22(16)19)14-5-7-15(26)8-6-14/h5-9,11,13,26H,10,12H2,1-4H3
CH$LINK: CAS 5745-54-0
CH$LINK: CHEMSPIDER 912734
CH$LINK: INCHIKEY FMCWKGDGAHVFMC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:1069873

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$SPLASH: splash10-0002-0009000000-e281e961edb4598b3e1f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  212.7 2.54 2
  212.8 3.64 3
  212.9 4.79 4
  213.0 5.66 5
  213.1 5.93 5
  213.2 5.5 5
  213.3 4.42 4
  213.4 2.92 2
  348.2 0.34 0
  348.3 1.52 1
  348.4 4.35 4
  348.5 9.46 9
  348.6 17.8 17
  348.7 30.75 30
  348.8 48.97 48
  348.9 70.24 70
  349.0 89.23 89
  349.1 100.0 99
  349.2 98.66 98
  349.3 84.15 84
  349.4 59.11 59
  349.5 30.89 30
  349.6 8.94 8
  349.7 0.07 0
//