MassBank Record: MSBNK-RIKEN_ReSpect-PS082005
ACCESSION: MSBNK-RIKEN_ReSpect-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
//
system version 2.2.6-SNAPSHOT