ACCESSION: MSBNK-RIKEN_NPDepo-NGA02924
RECORD_TITLE: osajin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0a4j-0006900000-8dff0ee5f5e9ebadd68a
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  348.3 1.57 1
  348.4 3.82 3
  348.5 7.52 7
  348.6 13.29 13
  348.7 22.64 22
  348.8 36.41 36
  348.9 52.48 52
  349.0 66.17 66
  349.1 73.37 73
  349.2 72.29 72
  349.3 62.36 62
  349.4 44.51 44
  349.5 23.39 23
  349.6 6.4 6
  349.7 0.19 0
  404.2 0.15 0
  404.3 1.05 1
  404.4 4.11 4
  404.5 9.41 9
  404.6 16.9 16
  404.7 27.61 27
  404.8 43.39 43
  404.9 63.73 63
  405.0 83.66 83
  405.1 96.82 96
  405.2 100.0 99
  405.3 92.61 92
  405.4 74.2 74
  405.5 47.07 47
  405.6 19.65 19
  405.7 1.75 1
//