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MassBank Record: PS081905

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: 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
//

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