MassBank Record: UT001211



 Phosphatidylglyceride 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.69; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001211
RECORD_TITLE: Phosphatidylglyceride 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.69; 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$NAME: Phosphatidylglyceride 18:1-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C44H75O10P CH$EXACT_MASS: 794.50979 CH$SMILES: C(CCCCCCCC)CCCCC=CCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(O)(=O)OCC(O)CO CH$IUPAC: InChI=1S/C44H75O10P/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/h7,9,13,15,19-20,24,26,29-32,41-42,45-46H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b9-7-,15-13-,20-19-,26-24-,31-29-,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$SAMPLE: liver
AC$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 7.69 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$FOCUSED_ION: PRECURSOR_M/Z 793.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f89-0093010200-9ae07ccee3f82b33c889 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 529.13 1 [lyso PG(-,20:5)]- 529.2566444571 -238 C26H42O9P- 509.46 1 [lyso PG(18:1,-)]- 509.2879445855 338 C24H46O9P- 301.13 1 [fa(20:5)-H]- 301.2167551751 -287 C20H29O2- 281.17 1 [fa(18:1)-H]- 281.2480553035 -277 C18H33O2- 257.15 1 [fa(20:5)-H-CO2]- 257.2269259309 -298 C19H29- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 255.16 16.5 113 257.15 15.0 103 279.50 10.9 75 281.17 145.3 999 282.06 10.8 74 283.34 12.0 83 301.13 77.5 533 302.98 5.2 36 419.31 9.2 63 438.87 13.0 89 509.46 14.1 97 512.81 14.8 102 529.13 11.4 78 704.97 10.8 74 720.02 17.1 118 732.16 13.1 90 741.55 8.7 60 //