ACCESSION: MSBNK-RIKEN_ReSpect-PS075006
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 60

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

PK$SPLASH: splash10-0btc-9000000000-a84ae2942cfe05008ccd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  29.0 10375.0 137
  30.0 24167.0 319
  40.0 5013.0 66
  41.0 20641.0 273
  42.0 31515.0 416
  43.0 50221.0 663
  44.0 2320.0 31
  46.0 3081.0 41
  54.0 8573.0 113
  55.0 51308.0 678
  56.0 12762.0 169
  57.0 29513.0 390
  58.0 2874.0 38
  59.0 31160.0 412
  60.0 75634.0 999
  66.0 5893.0 78
  67.0 22253.0 294
  68.0 3616.0 48
  69.0 19435.0 257
  70.0 5952.0 79
  71.0 4260.0 56
  79.0 4228.0 56
  80.0 4352.0 57
  81.0 16992.0 224
  83.0 4029.0 53
  95.0 6119.0 81
//