ACCESSION: MSBNK-RIKEN_ReSpect-PS080705
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 537.67

PK$SPLASH: splash10-0a4i-9000000000-0693ad25f1c9b5b638bf
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  43.0 8880.0 142
  56.0 7349.0 117
  57.0 62610.0 999
  70.0 5614.0 90
  71.0 18352.0 293
  83.0 4615.0 74
  85.0 9736.0 155
  94.0 2137.0 34
  95.0 23309.0 372
  109.0 8080.0 129
  123.0 2594.0 41
//