MassBank Record: UT002973



 Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.87; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002973
RECORD_TITLE: Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.87; 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$NAME: Phosphatidylserine 20:4-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C48H74NO10P CH$EXACT_MASS: 855.50503 CH$SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O CH$IUPAC: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34- 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 10.04 min (in paper: 9.9 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$FOCUSED_ION: PRECURSOR_M/Z 854.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000100900-ab8113117b780089bcad PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 481.43 1 [lyso PS(-,22:6)]- 481.2355150845 404 C25H38O7P- 463.18 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -96 C25H36O6P- 457.14 1 [lyso PS(20:4,-)]- 457.2355150845 -208 C23H38O7P- 439.08 1 [lyso PS(20:4,-)-H2O]- 439.2249503982 -329 C23H36O6P- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 259.43 1 [fa(20:4)-H-CO2]- 259.2425759951 723 C19H31- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 259.43 5.2 7 303.04 5.8 8 391.08 10.3 14 439.08 92.6 127 457.14 40.0 55 463.18 29.1 40 481.43 8.6 12 745.30 8.6 12 767.04 727.5 999 768.04 187.7 258 768.71 17.1 23 794.41 17.9 25 //