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MassBank Record: PS080910

1-Myristoyllysophosphatidic acid, 14:0 LysoPA, 1-tetradecanoyl-2-sn-glycero-3-phosphate, 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt; LC-ESI-QQ; MS2

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

ACCESSION: PS080910
RECORD_TITLE: 1-Myristoyllysophosphatidic acid, 14:0 LysoPA, 1-tetradecanoyl-2-sn-glycero-3-phosphate, 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt; 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, 857120P.
COMMENT: PRIMe compound in-house ID S0246
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$NAME: 1-Myristoyllysophosphatidic acid
CH$NAME: 14:0 LysoPA
CH$NAME: 1-tetradecanoyl-2-sn-glycero-3-phosphate
CH$NAME: 1-Myristoyl-2-Hydroxy-sn-Glycero-3-Phosphate (Sodium Salt) Sodium Salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Glycerophosphate
CH$FORMULA: C17H35O7P
CH$EXACT_MASS: 382.436
CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O
CH$IUPAC: InChI=1S/C17H35O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(19)23-14-16(18)15-24-25(20,21)22/h16,18H,2-15H2,1H3,(H2,20,21,22)
CH$LINK: CAS 325465-45-0
CH$LINK: PUBCHEM CID:9547180
CH$LINK: INCHIKEY FAZBDRGXCKPVJU-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 40

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 381.45

PK$SPLASH: splash10-0udi-1900000000-bd0870b12f29ed4d5082
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  78.0 8217.0 40
  79.0 23025.0 113
  152.0 21297.0 104
  153.0 203638.0 999
//

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