MassBank Record: UT001957



 Phosphatidylglyceride 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.11; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001957
RECORD_TITLE: Phosphatidylglyceride 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.11; 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$NAME: Phosphatidylglyceride 18:2-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C44H75O10P CH$EXACT_MASS: 794.50979 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCC=CCC=CCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30- 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 7.10 min (in paper: 7.1 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$FOCUSED_ION: PRECURSOR_M/Z 793.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fb9-0097010000-862bc5c10c12da7dab71 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 489.34 1 [lyso PG(18:2,-)-H2O]- 489.261729835 160 C24H42O8P- 303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2- 279.17 1 [fa(18:2)-H]- 279.2324052393 -222 C18H31O2- 258.98 1 [fa(20:4)-H-CO2]- 259.2425759951 -1012 C19H31- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 258.98 9.5 34 279.17 277.0 999 280.19 29.9 108 303.09 246.8 890 304.48 7.2 26 437.26 7.8 28 489.34 8.9 32 506.92 8.9 32 508.00 19.6 71 523.44 6.8 25 707.27 6.2 22 773.30 8.7 31 //