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MassBank Record: PS075001

Sphinganine, C18-Dihydrosphingosine, safingol , Octadecasphinganine, 2-Amino-1,3-dihydroxyoctadecane, Dihydrosphingosine, D-erythro-Dihydrosphingosine, D-erythro-DHS; LC-ESI-QQ; MS2

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

ACCESSION: PS075001
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 SIGMA, D3314.
COMMENT: PRIMe compound in-house ID S0148
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$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 302.5

PK$SPLASH: splash10-0udi-0009000000-469aadf120f1f243626f
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  302.0 6315151.0 999
  303.0 251850.0 40
//

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