ACCESSION: MSBNK-RIKEN_ReSpect-PS081705
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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 426.64

PK$SPLASH: splash10-03e9-9080000000-bf399532dac976b6f1df
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  30.0 4038.0 86
  43.0 2626.0 56
  55.0 4996.0 107
  56.0 5939.0 127
  57.0 9401.0 201
  67.0 3665.0 78
  69.0 2059.0 44
  71.0 1430.0 31
  81.0 11623.0 249
  82.0 19352.0 414
  83.0 1786.0 38
  95.0 3247.0 69
  96.0 2746.0 59
  107.0 2539.0 54
  109.0 1818.0 39
  252.0 2280.0 49
  263.0 10331.0 221
  264.0 46674.0 999
  265.0 5682.0 122
//