MassBank Record: MSBNK-RIKEN_ReSpect-PS082004
ACCESSION: MSBNK-RIKEN_ReSpect-PS082004
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 462.62
PK$SPLASH: splash10-001i-4090000000-a526dba05ffa0f790660
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
30.0 19313.0 114
43.0 5823.0 34
55.0 5828.0 34
56.0 8961.0 53
57.0 8236.0 49
69.0 10059.0 59
71.0 8138.0 48
81.0 9422.0 56
83.0 8680.0 51
84.0 5924.0 35
85.0 18591.0 110
95.0 9764.0 58
97.0 12446.0 74
109.0 6301.0 37
127.0 5634.0 33
252.0 13797.0 82
264.0 42018.0 248
280.0 6247.0 37
281.0 19463.0 115
282.0 168960.0 999
283.0 10139.0 60
//
system version 2.2.6-SNAPSHOT