MassBank Record: UT002934



 Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002934
RECORD_TITLE: Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; 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$NAME: Phosphatidylglyceride 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C44H79O10P CH$EXACT_MASS: 798.54109 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO CH$IUPAC: InChI=1S/C44H79O10P/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/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,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$SAMPLE: brain
AC$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 21.47 min (in paper: 21.2 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$FOCUSED_ION: PRECURSOR_M/Z 797.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0059220000-5f75da52d3fbf029d014 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 531.16 1 [lyso PG(-,20:4)]- 531.2722945213 -210 C26H44O9P- 513.08 1 [lyso PG(-,20:4)-H2O]- 513.261729835 -353 C26H42O8P- 511.06 1 [lyso PG(18:0,-)]- 511.3035946497 -475 C24H48O9P- 493.08 1 [lyso PG(18:0,-)-H2O]- 493.2930299634 -431 C24H46O8P- 303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2- 283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2- 259.12 1 [fa(20:4)-H-CO2]- 259.2425759951 -472 C19H31- PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 225.14 5.8 3 259.12 286.7 143 260.27 15.6 8 283.09 870.4 434 284.08 158.3 79 285.16 12.7 6 303.08 2002.3 999 304.06 275.8 138 306.18 15.7 8 360.74 6.4 3 418.96 215.9 108 419.75 68.3 34 420.52 12.2 6 422.68 5.8 3 437.42 17.4 9 439.01 9.8 5 439.87 5.8 3 488.24 5.9 3 493.08 147.6 74 493.85 28.5 14 511.06 503.1 251 512.14 149.6 75 513.08 58.5 29 531.16 27.7 14 619.80 16.1 8 710.38 15.6 8 714.84 8.1 4 723.27 4.7 2 //