MassBank Record: UT001205



 Phosphatidylglyceride 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.80; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001205
RECORD_TITLE: Phosphatidylglyceride 16:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.80; 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$NAME: Phosphatidylglyceride 16:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C40H75O10P CH$EXACT_MASS: 746.50979 CH$SMILES: P(OCC(CO)O)(O)(=O)OCC(OC(=O)CCC=CCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C40H75O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,26,28,37-38,41-42H,3-19,21,23-25,27,29-36H2,1-2H3,(H,45,46)/b22-20-,28-26- 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 16.06 min (in paper: 15.8 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$FOCUSED_ION: PRECURSOR_M/Z 745.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0092200000-74fb5ef2a2aa6f4378bc PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 488.97 1 [lyso PG(-,18:2)-H2O]- 489.261729835 -595 C24H42O8P- 483.29 1 [lyso PG(16:0,-)]- 483.2722945213 37 C22H44O9P- 465.18 1 [lyso PG(16:0,-)-H2O]- 465.261729835 -175 C22H42O8P- 279.09 1 [fa(18:2)-H]- 279.2324052393 -509 C18H31O2- 255.10 1 [fa(16:0)-H]- 255.2324052393 -518 C16H31O2- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 226.86 4.7 7 255.10 271.8 386 256.06 24.3 35 259.21 63.0 90 279.09 703.1 999 280.09 80.2 114 287.08 10.8 15 301.16 10.3 15 303.10 307.7 437 326.97 14.1 20 369.23 7.5 11 390.75 35.2 50 392.28 6.3 9 415.05 25.8 37 417.17 27.6 39 441.93 19.4 28 442.62 5.8 8 460.16 121.5 173 465.18 32.6 46 483.29 86.4 123 484.12 25.3 36 488.97 13.9 20 655.67 26.9 38 671.05 5.2 7 680.71 59.5 85 682.28 4.7 7 //