MassBank Record: UT002962



 Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.53; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002962
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.53; 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$NAME: Phosphatidylserine 18:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H80NO10P CH$EXACT_MASS: 813.55198 CH$SMILES: C(CCCCC)CCCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O CH$IUPAC: InChI=1S/C44H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,24,26,30,32,40-41H,3-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b20-19-,26-24-,32-30- 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 28.64 min (in paper: 34.1 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$FOCUSED_ION: PRECURSOR_M/Z 812.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0000100900-4906b706b29908ade6eb PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 436.98 1 [lyso PS(18:0,-)]- 437.2668152129 -655 C21H42O7P- 419.06 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -467 C21H40O6P- 305.22 1 [fa(20:3)-H]- 305.2480553035 -91 C20H33O2- 283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 283.20 125.6 53 284.12 11.7 5 305.22 28.1 12 305.97 23.2 10 419.06 364.4 153 420.11 88.2 37 422.45 24.6 10 436.98 79.6 33 440.93 147.2 62 441.85 23.1 10 723.59 69.2 29 724.44 443.1 186 725.18 2384.5 999 726.09 844.1 354 726.86 5.7 2 729.12 8.2 3 //