MassBank Record: UT001612



 Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 19.47; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001612
RECORD_TITLE: Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 19.47; Exp: 1
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$NAME: Phosphatidylserine 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C43H76NO9P CH$EXACT_MASS: 781.52577 CH$SMILES: C(CCCC(OCC(COP(O)(=O)OCC(N)C(C)=O)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O)=O)CCCCCCCCCCC CH$IUPAC: InChI=1S/C43H76NO9P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-43(47)53-40(37-51-54(48,49)52-38-41(44)39(3)45)36-50-42(46)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h14,16,19-20,23,25,29,31,40-41H,4-13,15,17-18,21-22,24,26-28,30,32-38,44H2,1-3H3,(H,48,49)/b16-14-,20-19-,25-23-,31-29- 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 19.52 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 782.54/695.14 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0pbc-0068900000-abfd3fd2579564b0c4d7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 409.12 1 [lyso PS(16:0,-)]- 409.2355150845 -281 C19H38O7P- 390.97 1 [lyso PS(16:0,-)-H2O]- 391.2249503982 -651 C19H36O6P- 303.42 1 [fa(20:4)-H]- 303.2324052393 619 C20H31O2- 255.52 1 [fa(16:0)-H]- 255.2324052393 1127 C16H31O2- PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 254.86 82.8 618 255.52 12.8 96 303.42 5.6 42 390.97 114.9 858 409.12 133.8 999 //