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MassBank Record: PS082005

D-Glucosyl-beta1-1'-D-erythoro-Sphingosine, D-Glucosylsphingosine; LC-ESI-QQ; MS2

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

ACCESSION: PS082005
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 50

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

PK$SPLASH: splash10-001i-9020000000-bd62711672004aefbc15
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  29.0 4100.0 89
  30.0 25641.0 554
  42.0 2284.0 49
  43.0 15833.0 342
  44.0 4362.0 94
  45.0 1700.0 37
  54.0 3868.0 84
  55.0 15859.0 343
  56.0 24768.0 535
  57.0 21945.0 474
  58.0 5422.0 117
  60.0 4411.0 95
  61.0 4258.0 92
  66.0 1551.0 34
  67.0 11349.0 245
  68.0 4321.0 93
  69.0 27532.0 595
  70.0 6600.0 143
  71.0 12776.0 276
  72.0 2294.0 50
  73.0 2095.0 45
  78.0 1544.0 33
  79.0 6204.0 134
  80.0 4343.0 94
  81.0 17424.0 377
  82.0 7759.0 168
  83.0 16860.0 365
  84.0 3857.0 83
  85.0 20303.0 439
  86.0 3438.0 74
  87.0 2935.0 63
  91.0 3115.0 67
  93.0 6317.0 137
  94.0 3952.0 85
  95.0 9728.0 210
  96.0 6202.0 134
  97.0 17317.0 374
  98.0 1446.0 31
  99.0 3156.0 68
  107.0 3626.0 78
  109.0 7051.0 152
  110.0 1456.0 31
  121.0 2370.0 51
  123.0 1776.0 38
  127.0 4048.0 88
  145.0 1764.0 38
  251.0 1471.0 32
  252.0 12132.0 262
  253.0 1424.0 31
  262.0 1614.0 35
  263.0 2542.0 55
  264.0 15984.0 346
  265.0 2326.0 50
  280.0 2524.0 55
  281.0 13347.0 289
  282.0 46206.0 999
  283.0 8550.0 185
//

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