MassBank Record: UT001949



 Phosphatidylglyceride 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.86; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001949
RECORD_TITLE: Phosphatidylglyceride 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.86; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
AUTHORS: Taguchi R, Graduate School of Medicine, The University of Tokyo.
LICENSE: CC BY-NC-SA
PUBLICATION: Taguchi, R.; Ishikawa M.; Precise and global identification of phospholipid molecular species by an Orbitrap mass spectrometer and automated search engine Lipid Search. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylglyceride 18:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C42H79O10P CH$EXACT_MASS: 774.54109 CH$SMILES: C(CCCCCC)CCCCCCCCCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39-40,43-44H,3-21,23,25-27,29,31-38H2,1-2H3,(H,47,48)/b24-22-,30-28- SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse SP$LINEAGE: cellular organisms; Eukaryota; Fungi/Metazoa group; Metazoa; Eumetazoa; Bilateria; Coelomata; Deuterostomia; Chordata; Craniata; Vertebrata; Gnathostomata; Teleostomi; Euteleostomi; Sarcopterygii; Tetrapoda; Amniota; Mammalia; Theria; Eutheria; Euarchontoglires; Glires; Rodentia; Sciurognathi; Muroidea; Muridae; Murinae; Mus SP$LINK: NCBI-TAXONOMY 10090 SP$SAMPLE: liver
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30% AC$MASS_SPECTROMETRY: ION_SPRAY_VOLTAGE 3500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME Develosil C30, Nomura Chemical AC$CHROMATOGRAPHY: FLOW_GRADIENT add 95/5 at 0 min, 70/30 at 40 min, 50/50 at 41 min, 50/50 at 90 min AC$CHROMATOGRAPHY: FLOW_RATE add 100 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.55 min (in paper: 22.9 min) AC$CHROMATOGRAPHY: SOLVENT A acetonitrile-methanol-water (19:19:2) with 0.1% acetic acid and 0.1% ammonium hydroxide (28%) AC$CHROMATOGRAPHY: SOLVENT B 2-propanol with 0.1% acetic acid and 0.1% ammonium hydroxide (28%)
MS$FOCUSED_ION: PRECURSOR_M/Z 773.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0090110000-ea4f6d309153ed9a7cc0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 511.25 1 [lyso PG(18:0,-)]- 511.3035946497 -104 C24H48O9P- 493.40 1 [lyso PG(18:0,-)-H2O]- 493.2930299634 217 C24H46O8P- 283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2- 279.23 1 [fa(18:2)-H]- 279.2324052393 -8 C18H31O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 279.23 592.3 999 280.11 117.7 199 281.50 9.6 16 283.16 372.9 629 284.15 68.1 115 308.10 20.3 34 329.06 20.2 34 415.08 28.4 48 419.09 136.2 230 470.16 15.6 26 487.96 15.2 26 491.78 10.7 18 493.40 37.4 63 494.07 5.6 9 511.25 120.0 202 512.20 15.2 26 671.95 20.3 34 699.19 7.3 12 //