ACCESSION: MSBNK-RIKEN_NPDepo-NGA02922
RECORD_TITLE: osajin; 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$NAME: osajin
CH$COMPOUND_CLASS: Flavonoids
CH$FORMULA: C₂₅H₂₄O₅
CH$EXACT_MASS: 404.467
CH$SMILES: CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2
CH$IUPAC: InChI=1S/C25H24O5/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(26)9-7-15)13-29-24(20)18-11-12-25(3,4)30-23(17)18/h5-9,11-13,26-27H,10H2,1-4H3
CH$LINK: CAS 482-53-1
CH$LINK: CHEMSPIDER 85874
CH$LINK: INCHIKEY DCTLJGWMHPGCOS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10964028
CH$LINK: PUBCHEM CID:95168

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$SPLASH: splash10-0002-0009000000-2c92b6000555f642dbac
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  348.2 0.76 0
  348.3 2.13 2
  348.4 5.07 5
  348.5 10.59 10
  348.6 19.93 19
  348.7 34.03 33
  348.8 52.54 52
  348.9 72.88 72
  349.0 90.37 90
  349.1 100.0 99
  349.2 98.35 98
  349.3 84.33 84
  349.4 59.95 59
  349.5 31.83 31
  349.6 9.27 9
  349.7 0.0 0
//