ACCESSION: MSBNK-RIKEN_NPDepo-NGA02931
RECORD_TITLE: isoosajin; 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$NAME: isoosajin
CH$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$SPLASH: splash10-0002-0009300000-c7791534777d0534e6ab
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  348.2 0.27 0
  348.3 1.5 1
  348.4 4.53 4
  348.5 9.98 9
  348.6 18.61 18
  348.7 31.72 31
  348.8 49.99 49
  348.9 71.14 71
  349.0 89.7 89
  349.1 100.0 99
  349.2 98.92 98
  349.3 85.82 85
  349.4 62.37 62
  349.5 34.42 34
  349.6 11.11 11
  349.7 0.0 0
  404.4 1.33 1
  404.5 2.91 2
  404.6 5.31 5
  404.7 9.0 8
  404.8 14.46 14
  404.9 21.28 21
  405.0 27.86 27
  405.1 32.46 32
  405.2 34.21 34
  405.3 32.84 32
  405.4 27.95 27
  405.5 19.66 19
  405.6 10.05 10
  405.7 2.52 2
//