MassBank Record: UT001619



 Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 20.89; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001619
RECORD_TITLE: Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 20.89; 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$NAME: Phosphatidylserine 18:0-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C45H78NO9P CH$EXACT_MASS: 807.54142 CH$SMILES: C(N)(C(C)=O)COP(O)(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O CH$IUPAC: InChI=1S/C45H78NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h8,10,14,16,20-21,25,27,31,33,42-43H,4-7,9,11-13,15,17-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b10-8-,16-14-,21-20-,27-25-,33-31- 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 20.36 min (in paper: 20.9 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$FOCUSED_ION: PRECURSOR_M/Z 808.51/721.08 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-015i-0051900000-469561a8afae441b338e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.07 2 [lyso PS(-,20:5)-H2O]- 437.209300334 -318 C23H34O6P- [lyso PS(18:0,-)]- 437.2668152129 -449 C21H42O7P- 419.00 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -610 C21H40O6P- 301.19 1 [fa(20:5)-H]- 301.2167551751 -88 C20H29O2- 283.10 1 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2- 257.48 1 [fa(20:5)-H-CO2]- 257.2269259309 984 C19H29- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 254.99 39.7 219 257.48 10.5 58 280.99 9.6 53 283.10 181.3 999 301.19 26.8 148 391.21 21.7 120 409.30 7.7 42 410.11 22.7 125 417.09 28.4 156 419.00 174.4 961 437.07 173.3 955 464.77 19.5 107 //