MassBank Record: UT003087



 Phosphatidylserine 22:6-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 9.43; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003087
RECORD_TITLE: Phosphatidylserine 22:6-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 9.43; Exp: 3
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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$NAME: Phosphatidylserine 22:6-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C51H76NO9P CH$EXACT_MASS: 877.52577 CH$SMILES: C(C=CCC=CCCC(OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(N)C(C)=O)(O)=O)=O)C=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C51H76NO9P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-50(54)58-44-48(45-59-62(56,57)60-46-49(52)47(3)53)61-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,30-33,36-39,48-49H,4-5,10-11,16-17,22-23,28-29,34-35,40-46,52H2,1-3H3,(H,56,57)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-,32-30-,33-31-,38-36-,39-37- 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 MS3 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 8.87 min (in paper: 9.4 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$FOCUSED_ION: PRECURSOR_M/Z 878.50/791.02 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0003900000-581f5668f8d00aa8da7f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 481.38 2 [lyso PS(-,22:6)]- 481.2355150845 300 C25H38O7P- [lyso PS(22:6,-)]- 481.2355150845 300 C25H38O7P- 462.97 2 [lyso PS(-,22:6)-H2O]- 463.2249503982 -549 C25H36O6P- [lyso PS(22:6,-)-H2O]- 463.2249503982 -549 C25H36O6P- 327.02 1 [fa(22:6)-H]- 327.2324052393 -648 C22H31O2- PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 327.02 27.2 384 462.97 70.8 999 481.38 6.1 86 //