MassBank MassBank Search Contents Download

MassBank Record: PS087301

Solasod-5-en-3beta-ol, Purapuridine, Solancarpidine, Solasodine, Salasodine; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS087301
RECORD_TITLE: Solasod-5-en-3beta-ol, Purapuridine, Solancarpidine, Solasodine, Salasodine; 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/MP Bio, 593-27041/156634 .
COMMENT: PRIMe compound in-house ID S0347
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$NAME: Solasod-5-en-3beta-ol
CH$NAME: Purapuridine
CH$NAME: Solancarpidine
CH$NAME: Solasodine
CH$NAME: Salasodine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Steroid CLASS3 Solancarpidine
CH$FORMULA: C27H43NO2
CH$EXACT_MASS: 413.646
CH$SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
CH$LINK: CAS 126-17-0
CH$LINK: KEGG C10822
CH$LINK: PUBCHEM CID:442985
CH$LINK: INCHIKEY KWVISVAMQJWJSZ-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 414.6

PK$SPLASH: splash10-03di-0000900000-273781b6d879b761253f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  414.0 15747512.0 999
  415.0 2241187.0 142
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze