ACCESSION: MSBNK-RIKEN_ReSpect-PS082002
RECORD_TITLE: D-Glucosyl-beta1-1'-D-erythoro-Sphingosine, D-Glucosylsphingosine; 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 Avanti, 860535P.
COMMENT: PRIMe compound in-house ID S0257
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$NAME: D-Glucosyl-beta1-1'-D-erythoro-Sphingosine
CH$NAME: D-Glucosylsphingosine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sphingosine
CH$FORMULA: C₂₄H₄₇NO₇
CH$EXACT_MASS: 461.64
CH$SMILES: CCCCCCCCCCCCCC=CC(C(COC1C(C(C(C(O1)CO)O)O)O)N)O
CH$IUPAC: InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)18(25)17-31-24-23(30)22(29)21(28)20(16-26)32-24/h14-15,18-24,26-30H,2-13,16-17,25H2,1H3
CH$LINK: CAS 52050-17-6
CH$LINK: KEGG C03108
CH$LINK: PUBCHEM CID:5280570
CH$LINK: INCHIKEY HHJTWTPUPVQKNA-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 462.62

PK$SPLASH: splash10-03di-0040900000-67d52965349f4d1ab8a7
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  264.0 205954.0 443
  265.0 16674.0 36
  266.0 25853.0 56
  282.0 240284.0 517
  283.0 29772.0 64
  300.0 40984.0 88
  443.0 14452.0 31
  444.0 157064.0 338
  445.0 65320.0 140
  461.0 47891.0 103
  462.0 464632.0 999
  463.0 192295.0 413
  464.0 20639.0 44
//