ACCESSION: MSBNK-RIKEN_NPDepo-NGA02930
RECORD_TITLE: isoosajin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0a4i-0004900000-3d4d42f35b2f2778c492
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  348.3 0.74 0
  348.4 2.45 2
  348.5 5.59 5
  348.6 10.49 10
  348.7 17.77 17
  348.8 27.72 27
  348.9 39.08 39
  349.0 49.0 48
  349.1 54.44 54
  349.2 53.46 53
  349.3 45.42 45
  349.4 31.6 31
  349.5 16.07 16
  349.6 4.18 4
  404.3 1.02 1
  404.4 3.35 3
  404.5 7.59 7
  404.6 14.24 14
  404.7 24.58 24
  404.8 39.99 39
  404.9 59.63 59
  405.0 79.46 79
  405.1 94.2 94
  405.2 100.0 99
  405.3 94.86 94
  405.4 78.13 78
  405.5 52.26 52
  405.6 24.82 24
  405.7 5.03 5
  405.8 0.0 0
//