ACCESSION: MSBNK-RIKEN_ReSpect-PS082006
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 60

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

PK$SPLASH: splash10-0a59-9000000000-cce1c8027a91a13605d2
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  28.0 1724.0 43
  29.0 5864.0 145
  30.0 22824.0 563
  41.0 5264.0 130
  42.0 4532.0 112
  43.0 34624.0 854
  44.0 2386.0 59
  45.0 2223.0 55
  52.0 1381.0 34
  53.0 1303.0 32
  54.0 4584.0 113
  55.0 40495.0 999
  56.0 39686.0 979
  57.0 33392.0 824
  58.0 9379.0 231
  59.0 2653.0 65
  60.0 6118.0 151
  61.0 4847.0 120
  66.0 2388.0 59
  67.0 14801.0 365
  68.0 8373.0 207
  69.0 30733.0 758
  70.0 7624.0 188
  71.0 11028.0 272
  72.0 2862.0 71
  73.0 2832.0 70
  78.0 2223.0 55
  79.0 10322.0 255
  80.0 3411.0 84
  81.0 14200.0 350
  82.0 17649.0 435
  83.0 19333.0 477
  84.0 4945.0 122
  85.0 24469.0 604
  86.0 4144.0 102
  87.0 2990.0 74
  91.0 3515.0 87
  92.0 2209.0 54
  93.0 9240.0 228
  94.0 5373.0 133
  95.0 16276.0 402
  96.0 8722.0 215
  97.0 16788.0 414
  98.0 1249.0 31
  107.0 3225.0 80
  108.0 1606.0 40
  109.0 5173.0 128
  121.0 2151.0 53
  127.0 2362.0 58
  252.0 4314.0 106
  263.0 1521.0 38
  264.0 9460.0 233
  265.0 1847.0 46
  280.0 1817.0 45
  281.0 3872.0 96
  282.0 9560.0 236
  283.0 2089.0 52
//