MassBank Record: PS082105

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N-(hexadecanoyl)-sphing-4-enine, (2S,3R,4E)-2-palmitoylaminooctadec-4-ene-1,3-diol, N-Palmitoyl-D-erythro-Sphingosine, D-erythro-N-palmitoylsphingosine, N-palmitoylsphingosine , C16-Cer, C16 Ceramide, (2S,3R,4E)-2-palmitoylamino-1,3-octadec-4-enediol; LC-ESI-QQ; MS2

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

ACCESSION: PS082105
RECORD_TITLE: N-(hexadecanoyl)-sphing-4-enine, (2S,3R,4E)-2-palmitoylaminooctadec-4-ene-1,3-diol, N-Palmitoyl-D-erythro-Sphingosine, D-erythro-N-palmitoylsphingosine, N-palmitoylsphingosine , C16-Cer, C16 Ceramide, (2S,3R,4E)-2-palmitoylamino-1,3-octadec-4-enediol; 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: All users must cite follwing literature in publication(s).
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: PRIMe compound in-house ID S0258
COMMENT: Source compound Avanti, 860516P.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.

CH$NAME: N-(hexadecanoyl)-sphing-4-enine
CH$NAME: (2S,3R,4E)-2-palmitoylaminooctadec-4-ene-1,3-diol
CH$NAME: N-Palmitoyl-D-erythro-Sphingosine
CH$NAME: D-erythro-N-palmitoylsphingosine
CH$NAME: N-palmitoylsphingosine
CH$NAME: C16-Cer
CH$NAME: C16 Ceramide
CH$NAME: (2S,3R,4E)-2-palmitoylamino-1,3-octadec-4-enediol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sphingosine
CH$FORMULA: C34H67NO3
CH$EXACT_MASS: 537.913999999999987267074175179004669189453125
CH$SMILES: CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)
CH$LINK: CAS 24696-26-2
CH$LINK: INCHIKEY YDNKGFDKKRUKPY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5283564

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 538.83

PK$SPLASH: splash10-03di-1090000000-5d40792de6620ae7c680
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  56.0 4659.0 44
  57.0 3825.0 36
  81.0 3567.0 34
  83.0 3485.0 33
  95.0 4741.0 45
  252.0 7324.0 69
  263.0 10233.0 96
  264.0 106331.0 999
  265.0 27804.0 261
  282.0 3754.0 35
//