ACCESSION: MSBNK-RIKEN_ReSpect-PS081506
RECORD_TITLE: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine, Phosphoethanolamine,1-Myristoyl-2-Hydroxy-sn-Glycero-3-, 1-tetradecanoyl-sn-glycero-3-phosphoethanolamine, 14:0 LysoPE; 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, 856735P.
COMMENT: PRIMe compound in-house ID S0252
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$NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphoethanolamine
CH$NAME: Phosphoethanolamine,1-Myristoyl-2-Hydroxy-sn-Glycero-3-
CH$NAME: 1-tetradecanoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: 14:0 LysoPE
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphoethanolamine
CH$FORMULA: C₁₉H₄₀NO₇P
CH$EXACT_MASS: 425.505
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)O
CH$IUPAC: InChI=1S/C19H40NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(22)25-16-18(21)17-27-28(23,24)26-15-14-20/h18,21H,2-17,20H2,1H3,(H,23,24)
CH$LINK: CAS 123060-40-2
CH$LINK: PUBCHEM CID:9547070
CH$LINK: INCHIKEY RPXHXZNGZBHSMJ-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 426.52

PK$SPLASH: splash10-052f-9000000000-8eafd5aeabcd9aab3809
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.0 2913.0 37
  43.0 56903.0 727
  44.0 78149.0 999
  55.0 2783.0 36
  56.0 13434.0 172
  57.0 56276.0 719
  62.0 6237.0 80
  67.0 3013.0 39
  69.0 3454.0 44
  70.0 3249.0 42
  71.0 18674.0 239
  83.0 2459.0 31
  85.0 8547.0 109
  95.0 3665.0 47
//