ACCESSION: MSBNK-RIKEN_NPDepo-NGA02921
RECORD_TITLE: osajin; 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$NAME: osajin
CH$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$SPLASH: splash10-0002-0019000000-e40f492b6ec67b78ecac
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  212.4 1.54 1
  212.5 2.61 2
  212.6 4.17 4
  212.7 6.42 6
  212.8 9.41 9
  212.9 12.79 12
  213.0 15.77 15
  213.1 17.38 17
  213.2 16.72 16
  213.3 13.41 13
  213.4 8.23 8
  213.5 3.14 3
  330.6 2.17 2
  330.7 3.5 3
  330.8 5.73 5
  330.9 8.55 8
  331.0 10.83 10
  331.1 11.53 11
  331.2 10.48 10
  331.3 8.18 8
  331.4 5.24 5
  331.5 2.39 2
  348.2 0.65 0
  348.3 1.91 1
  348.4 5.14 5
  348.5 10.88 10
  348.6 19.48 19
  348.7 31.69 31
  348.8 48.46 48
  348.9 68.85 68
  349.0 88.22 88
  349.1 100.0 99
  349.2 99.59 99
  349.3 85.85 85
  349.4 61.08 61
  349.5 31.99 31
  349.6 8.48 8
  349.7 0.0 0
//