MassBank Record: UT002206



 Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002206
RECORD_TITLE: Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; 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$NAME: Phosphatidylglyceride 18:0-20:4 CH$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 21.11 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-0059130100-217cef3780571cec63aa PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 753.54 1 [PG(18:0,20:4)-H-CO2]- 753.5434309906 -4 C43H78O8P- 531.17 1 [lyso PG(-,20:4)]- 531.2722945213 -192 C26H44O9P- 511.08 1 [lyso PG(18:0,-)]- 511.3035946497 -436 C24H48O9P- 493.01 1 [lyso PG(18:0,-)-H2O]- 493.2930299634 -573 C24H46O8P- 303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2- 283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2- 259.11 1 [fa(20:4)-H-CO2]- 259.2425759951 -510 C19H31- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 226.77 11.6 18 259.11 30.9 49 259.96 14.9 24 283.08 346.7 551 284.16 41.0 65 303.11 628.7 999 304.11 113.7 181 327.38 5.1 8 419.14 50.5 80 420.20 22.0 35 438.94 13.8 22 493.01 29.3 47 511.08 168.6 268 511.71 24.2 38 512.71 64.9 103 531.17 9.3 15 710.24 15.6 25 714.01 12.4 20 715.29 24.6 39 723.09 10.2 16 732.76 23.7 38 751.20 7.3 12 753.54 9.8 16 //