MassBank Record: MSBNK-RIKEN_ReSpect-PS081905
ACCESSION: MSBNK-RIKEN_ReSpect-PS081905
RECORD_TITLE: Sphinganine, C18-Dihydrosphingosine, safingol , Octadecasphinganine, 2-Amino-1,3-dihydroxyoctadecane, Dihydrosphingosine, D-erythro-Dihydrosphingosine, D-erythro-DHS; 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 Biomol International, SL-125.
COMMENT: PRIMe compound in-house ID S0256
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$NAME: Sphinganine
CH$NAME: C18-Dihydrosphingosine
CH$NAME: safingol
CH$NAME: Octadecasphinganine
CH$NAME: 2-Amino-1,3-dihydroxyoctadecane
CH$NAME: Dihydrosphingosine
CH$NAME: D-erythro-Dihydrosphingosine
CH$NAME: D-erythro-DHS
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sphingosine
CH$FORMULA: C18H39NO2
CH$EXACT_MASS: 301.515
CH$SMILES: CCCCCCCCCCCCCCCC(C(CO)N)O
CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3
CH$LINK: CAS
764-22-7
CH$LINK: KEGG
C00836
CH$LINK: PUBCHEM
CID:91486
CH$LINK: INCHIKEY
OTKJDMGTUTTYMP-UHFFFAOYSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 302.49
PK$SPLASH: splash10-08fr-9000000000-840ae2acda39cd633f7c
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
29.0 6774.0 43
30.0 29681.0 188
41.0 12124.0 77
42.0 22532.0 143
43.0 44897.0 284
54.0 15871.0 100
55.0 76186.0 482
56.0 11875.0 75
57.0 31412.0 199
59.0 29033.0 184
60.0 157907.0 999
67.0 18296.0 116
68.0 4974.0 31
69.0 30149.0 191
70.0 7777.0 49
71.0 8306.0 53
80.0 5514.0 35
81.0 18869.0 119
83.0 13261.0 84
94.0 5019.0 32
95.0 13264.0 84
//
system version 2.2.8-SNAPSHOT