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MassBank Record: PS052007

1,2-dipalmitoylphosphatidylglycerol , (16:0/16:0)PG, LHG, DPPG, 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-glycerol, 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt; LC-ESI-QQ; MS2

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

ACCESSION: PS052007
RECORD_TITLE: 1,2-dipalmitoylphosphatidylglycerol , (16:0/16:0)PG, LHG, DPPG, 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-glycerol, 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) 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, 840455p.
COMMENT: PRIMe compound in-house ID T0028
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$NAME: 1,2-dipalmitoylphosphatidylglycerol
CH$NAME: (16:0/16:0)PG
CH$NAME: LHG
CH$NAME: DPPG
CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-glycerol
CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phospho-rac-(1-glycerol) sodium salt
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phospholipid CLASS3 Phosphatidylglycerol
CH$FORMULA: C38H75O10P
CH$EXACT_MASS: 722.984
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)
CH$LINK: CAS 4537-77-3
CH$LINK: PUBCHEM CID:9547104
CH$LINK: INCHIKEY BIABMEZBCHDPBV-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 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 722.99

PK$SPLASH: splash10-00di-0000000900-41641da4da1767764529
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  722.0 471164.0 921
  723.0 511093.0 999
  724.0 79572.0 156
//

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