MassBank Record: UT002682



 Phosphatidylglyceride 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.92; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002682
RECORD_TITLE: Phosphatidylglyceride 18:1-18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.92; 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$NAME: Phosphatidylglyceride 18:1-18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols CH$FORMULA: C42H79O10P CH$EXACT_MASS: 774.54109 CH$SMILES: C(C(OC(=O)CCC=CCCCCCCCCCCCCC)COP(OCC(O)CO)(O)=O)OC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C42H79O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,39-40,43-44H,3-26,31-38H2,1-2H3,(H,47,48)/b29-27-,30-28- 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 14.88 min (in paper: 14.9 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$FOCUSED_ION: PRECURSOR_M/Z 773.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0090000000-bb5cfc5e501c3bc3ba13 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 773.72 1 [PG(18:1,18:1)-H]- 773.5332602348 241 C42H78O10P- 509.04 2 [lyso PG(-,18:1)]- 509.2879445855 -486 C24H46O9P- [lyso PG(18:1,-)]- 509.2879445855 -486 C24H46O9P- 491.38 2 [lyso PG(-,18:1)-H2O]- 491.2773798992 209 C24H44O8P- [lyso PG(18:1,-)-H2O]- 491.2773798992 209 C24H44O8P- 281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 267.10 20.1 16 278.82 10.2 8 281.08 1229.0 999 282.07 151.4 123 283.45 5.9 5 327.00 18.7 15 417.06 28.8 23 464.13 37.7 31 480.72 11.0 9 490.60 5.4 4 491.38 11.6 9 509.04 33.1 27 510.00 24.4 20 568.83 20.3 17 612.00 5.4 4 665.73 8.9 7 683.91 7.6 6 699.13 20.0 16 773.72 11.0 9 //