ACCESSION: MSBNK-RIKEN_ReSpect-PS081508
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 424.52

PK$SPLASH: splash10-00fr-0030900000-2a832f4b73a11aeeea09
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  227.0 49508.0 511
  228.0 3073.0 32
  423.0 19187.0 198
  424.0 96718.0 999
  425.0 39419.0 407
//