MassBank Record: UT002688



 Phosphatidylglyceride 18:2-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.66; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002688
RECORD_TITLE: Phosphatidylglyceride 18:2-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.66; Exp: 3
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$NAME: Phosphatidylglyceride 18:2-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C42H75O10P CH$EXACT_MASS: 770.50979 CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(=O)OCC(COP(OCC(O)CO)(O)=O)OC(=O)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C42H75O10P/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/h21-24,27-30,39-40,43-44H,3-20,25-26,31-38H2,1-2H3,(H,47,48)/b23-21-,24-22-,29-27-,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 7.63 min (in paper: 7.7 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$FOCUSED_ION: PRECURSOR_M/Z 769.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090000000-441ecdbedba6c1b4eb35 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 507.04 2 [lyso PG(-,18:2)]- 507.2722945213 -457 C24H44O9P- [lyso PG(18:2,-)]- 507.2722945213 -457 C24H44O9P- 279.02 1 [fa(18:2)-H]- 279.2324052393 -760 C18H31O2- 235.24 1 [fa(18:2)-H-CO2]- 235.2425759951 -10 C17H31- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 235.24 12.4 17 260.96 5.0 7 279.02 749.5 999 280.16 122.8 164 415.22 12.9 17 488.92 22.5 30 489.90 15.2 20 507.04 30.2 40 570.90 13.6 18 654.97 6.1 8 670.96 14.0 19 //