ACCESSION: MSBNK-RIKEN_ReSpect-PS082301
RECORD_TITLE: N-(octadecanoyl)-sphing-4-enine, C18 Ceramide, (2S,3R,4E)-2-stearoylamino-1,3-octadec-4-enediol, (2S,3R,4E)-2-stearoylaminooctadec-4-ene-1,3-diol, N-((2S,3R,E)-1,3-dihydroxyoctadec-4-en-2-yl)stearamide, N-Stearoyl-D-erythro-Sphingosine; 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 Avanti, 860518P.
COMMENT: PRIMe compound in-house ID S0260
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$NAME: N-(octadecanoyl)-sphing-4-enine
CH$NAME: C18 Ceramide
CH$NAME: (2S,3R,4E)-2-stearoylamino-1,3-octadec-4-enediol
CH$NAME: (2S,3R,4E)-2-stearoylaminooctadec-4-ene-1,3-diol
CH$NAME: N-((2S,3R,E)-1,3-dihydroxyoctadec-4-en-2-yl)stearamide
CH$NAME: N-Stearoyl-D-erythro-Sphingosine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sphingosine
CH$FORMULA: C₃₆H₇₁NO₃
CH$EXACT_MASS: 565.968
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)
CH$LINK: CAS 2304-81-6
CH$LINK: PUBCHEM CID:5283565
CH$LINK: INCHIKEY VODZWWMEJITOND-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 565.44

PK$SPLASH: splash10-014i-0000090000-df2455299719db02ff5a
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
566.0 167294.0 999
//