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MassBank Record: PS080904

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: PS080904
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 383.46

PK$SPLASH: splash10-0a4i-9100000000-447d59b1d55f14fbc00d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  43.0 2766.0 67
  55.0 2600.0 63
  56.0 9280.0 225
  57.0 41263.0 999
  68.0 2021.0 49
  69.0 5100.0 123
  71.0 4964.0 120
  83.0 2579.0 62
  85.0 10471.0 254
  95.0 6941.0 168
  98.0 2918.0 71
  99.0 1799.0 44
  108.0 1974.0 48
  151.0 2122.0 51
  154.0 2141.0 52
  155.0 10095.0 244
  173.0 1834.0 44
//

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