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MassBank Record: PS080712

12:0/12:0PA, 1,2-Dilauroyl-sn-Glycero-3-Phosphate Monosodium Salt, Dilauroylphosphatidic acid, DLPA, 1,2-Didodecanoyl phosphatidyl 1'-sn-glycerol; LC-ESI-QQ; MS2

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

ACCESSION: PS080712
RECORD_TITLE: 12:0/12:0PA, 1,2-Dilauroyl-sn-Glycero-3-Phosphate Monosodium Salt, Dilauroylphosphatidic acid, DLPA, 1,2-Didodecanoyl phosphatidyl 1'-sn-glycerol; 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, 840635P.
COMMENT: PRIMe compound in-house ID S0243
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$NAME: 12:0/12:0PA
CH$NAME: 1,2-Dilauroyl-sn-Glycero-3-Phosphate Monosodium Salt
CH$NAME: Dilauroylphosphatidic acid
CH$NAME: DLPA
CH$NAME: 1,2-Didodecanoyl phosphatidyl 1'-sn-glycerol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphatidylglycerol
CH$FORMULA: C27H53O8P
CH$EXACT_MASS: 536.689
CH$SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC
CH$IUPAC: InChI=1S/C27H53O8P/c1-3-5-7-9-11-13-15-17-19-21-26(28)33-23-25(24-34-36(30,31)32)35-27(29)22-20-18-16-14-12-10-8-6-4-2/h25H,3-24H2,1-2H3,(H2,30,31,32)
CH$LINK: CAS 108321-06-8
CH$LINK: PUBCHEM CID:9547171
CH$LINK: INCHIKEY OKLASJZQBDJAPH-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 60

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 535.68

PK$SPLASH: splash10-0002-0900000000-3df6a6bfd7fc082edd25
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  79.0 17380.0 103
  152.0 7272.0 43
  153.0 30395.0 180
  198.0 38594.0 228
  199.0 169031.0 999
  200.0 24345.0 144
//

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