ACCESSION: MSBNK-RIKEN_ReSpect-PS089503
RECORD_TITLE: (25R)-5beta-Spirostan-3beta-ol, Isosarsasapogenin, 16,22:22,26-Bis(epoxy)cholestan-3beta-ol, 5beta,20alpha,22alpha,25D-Spiranostan-3beta-ol, Smilagenin; 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 MP Bio, 152060.
COMMENT: PRIMe compound in-house ID S0345
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$NAME: (25R)-5beta-Spirostan-3beta-ol
CH$NAME: Isosarsasapogenin
CH$NAME: 16,22:22,26-Bis(epoxy)cholestan-3beta-ol
CH$NAME: 5beta,20alpha,22alpha,25D-Spiranostan-3beta-ol
CH$NAME: Smilagenin
CH$COMPOUND_CLASS: CLASS1 Terpenoid CLASS2 Triterpenoid CLASS3 Smilagenin
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$LINK: CAS 126-18-1
CH$LINK: KEGG C08913
CH$LINK: PUBCHEM CID:91439
CH$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 30

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

PK$SPLASH: splash10-00di-0090100000-a7ce8f2b6ab173209f12
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  97.0 6680.0 54
  105.0 5982.0 48
  115.0 5693.0 46
  255.0 30234.0 243
  272.0 18663.0 150
  273.0 124059.0 999
  274.0 8346.0 67
  416.0 6141.0 49
  417.0 18447.0 149
  418.0 5587.0 45
//