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MassBank Record: PS075004

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: PS075004
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 40

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

PK$SPLASH: splash10-08fr-9000000000-312b5da68e1f08b40f7c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  29.0 10474.0 59
  30.0 38741.0 217
  42.0 8643.0 48
  43.0 31745.0 178
  54.0 9589.0 54
  55.0 40891.0 229
  56.0 16531.0 93
  57.0 27303.0 153
  59.0 39341.0 221
  60.0 178029.0 999
  66.0 8929.0 50
  67.0 32607.0 183
  68.0 7806.0 44
  69.0 36457.0 205
  70.0 7539.0 42
  71.0 17357.0 97
  81.0 28143.0 158
  83.0 20369.0 114
  94.0 6875.0 39
  95.0 36215.0 203
  97.0 10896.0 61
  109.0 5437.0 31
  254.0 11511.0 65
//

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