MassBank Record: PS082106

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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: PS082106
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03di-8090000000-44000643526550c1d772
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  30.0 1586.0 31
  43.0 6872.0 136
  55.0 6015.0 119
  56.0 6776.0 134
  57.0 4324.0 85
  67.0 3546.0 70
  71.0 3147.0 62
  79.0 2219.0 44
  81.0 6262.0 124
  82.0 19439.0 384
  83.0 2371.0 47
  93.0 4392.0 87
  95.0 4837.0 96
  96.0 2656.0 52
  252.0 1614.0 32
  262.0 1590.0 31
  263.0 9333.0 184
  264.0 50576.0 999
  265.0 11692.0 231
//