MassBank Record: MSBNK-RIKEN_ReSpect-PS089404
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
//
system version 2.2.7-hotfix1