MassBank Record: UT001474



 Phosphatidylglyceride 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.36; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001474
RECORD_TITLE: Phosphatidylglyceride 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.36; Exp: 1
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$NAME: Phosphatidylglyceride 22:6-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C50H75O10P CH$EXACT_MASS: 866.50979 CH$SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O CH$IUPAC: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- 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 5.21 min (in paper: 5.4 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$FOCUSED_ION: PRECURSOR_M/Z 865.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0029010000-d7a4befa24aa07584aab PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 537.39 2 [lyso PG(-,22:6)-H2O]- 537.261729835 239 C28H42O8P- [lyso PG(22:6,-)-H2O]- 537.261729835 239 C28H42O8P- 327.12 1 [fa(22:6)-H]- 327.2324052393 -343 C22H31O2- 283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 249.11 6.1 9 283.12 179.5 266 283.98 59.5 88 310.99 3.5 5 327.12 674.6 999 328.14 140.7 208 537.39 32.9 49 538.04 12.8 19 553.29 7.2 11 554.96 29.9 44 556.15 18.4 27 692.21 7.8 12 789.17 6.7 10 791.16 12.3 18 805.89 8.5 13 814.95 18.3 27 829.36 12.7 19 830.45 12.1 18 835.72 24.0 36 //