ACCESSION: MSBNK-RIKEN_ReSpect-PS089404
RECORD_TITLE: Sarsasapogenin, (25S)-5beta-Spirostan-3beta-ol, (3beta,5beta,25S)-Spirostan-3-ol, Parigenin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako, 197-11231 .
COMMENT: PRIMe compound in-house ID S0344
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Sarsasapogenin
CH$NAME: (25S)-5beta-Spirostan-3beta-ol
CH$NAME: (3beta,5beta,25S)-Spirostan-3-ol
CH$NAME: Parigenin
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Sarsasapogenin
CH$FORMULA: C₂₇H₄₄O₃
CH$EXACT_MASS: 416.646
CH$SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1
CH$IUPAC: InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3
CH$LINK: CAS 126-19-2
CH$LINK: KEGG C03963
CH$LINK: PUBCHEM CID:92095
CH$LINK: INCHIKEY GMBQZIIUCVWOCD-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 417.58

PK$SPLASH: splash10-05fr-2490000000-e65bb8ad8ca058a42ed2
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  68.0 3238.0 67
  69.0 13164.0 272
  81.0 1797.0 37
  95.0 3740.0 77
  96.0 1591.0 33
  97.0 10224.0 211
  105.0 2656.0 55
  107.0 3350.0 69
  109.0 2110.0 44
  115.0 3215.0 66
  121.0 4413.0 91
  123.0 2204.0 46
  133.0 1701.0 35
  135.0 4266.0 88
  145.0 3088.0 64
  147.0 16370.0 338
  159.0 4446.0 92
  160.0 1884.0 39
  161.0 7934.0 164
  173.0 7403.0 153
  254.0 4974.0 103
  255.0 44558.0 920
  256.0 1586.0 33
  271.0 1628.0 34
  272.0 13687.0 283
  273.0 48370.0 999
  274.0 6064.0 125
  417.0 3769.0 78
//