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MassBank Record: MSBNK-RIKEN_ReSpect-PS081701

N-Octanoyl-D-erythro-sphingosine, Octanamide , D-erythro-N-Octanoylsphingosine, C8-Cer, octanoylamino-4-octadecene-1, 3-diol, Ceramide C8, N-Octanoylsphingosine, N-Octanoylsphingosine,D-erythro; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS081701
RECORD_TITLE: N-Octanoyl-D-erythro-sphingosine, Octanamide , D-erythro-N-Octanoylsphingosine, C8-Cer, octanoylamino-4-octadecene-1, 3-diol, Ceramide C8, N-Octanoylsphingosine, N-Octanoylsphingosine,D-erythro; 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-112.
COMMENT: PRIMe compound in-house ID S0254
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$NAME: N-Octanoyl-D-erythro-sphingosine
CH$NAME: Octanamide , D-erythro-N-Octanoylsphingosine
CH$NAME: C8-Cer
CH$NAME: octanoylamino-4-octadecene-1, 3-diol
CH$NAME: Ceramide C8
CH$NAME: N-Octanoylsphingosine
CH$NAME: N-Octanoylsphingosine,D-erythro
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sphingosine
CH$FORMULA: C26H51NO3
CH$EXACT_MASS: 425.698
CH$SMILES: CCCCCCCCCCCCCC=CC(C(CO)NC(=O)CCCCCCC)O
CH$IUPAC: InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h19,21,24-25,28-29H,3-18,20,22-23H2,1-2H3,(H,27,30)
CH$LINK: CAS 74713-59-0
CH$LINK: PUBCHEM CID:5702614
CH$LINK: INCHIKEY APDLCSPGWPLYEQ-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 426.64

PK$SPLASH: splash10-0a4i-0000900000-74c722ea3feaae6a9c51
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  408.0 282281.0 999
  409.0 119950.0 425
  426.0 94693.0 335
  427.0 50125.0 177
//

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