MassBank Record: UT001618



 Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 23.48; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001618
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 23.48; 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$NAME: Phosphatidylserine 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C45H80NO9P CH$EXACT_MASS: 809.55707 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(C)=O)=O CH$IUPAC: InChI=1S/C45H80NO9P/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/h14,16,20-21,25,27,31,33,42-43H,4-13,15,17-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b16-14-,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 23.57 min (in paper: 23.5 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$FOCUSED_ION: PRECURSOR_M/Z 810.53/723.09 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-015i-0041900000-e0221bd81de60cc57195 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 457.07 1 [lyso PS(-,20:4)]- 457.2355150845 -361 C23H38O7P- 439.03 1 [lyso PS(-,20:4)-H2O]- 439.2249503982 -443 C23H36O6P- 437.17 1 [lyso PS(18:0,-)]- 437.2668152129 -220 C21H42O7P- 419.04 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -515 C21H40O6P- 303.03 1 [fa(20:4)-H]- 303.2324052393 -666 C20H31O2- 283.19 1 [fa(18:0)-H]- 283.2637053677 -259 C18H35O2- 259.31 1 [fa(20:4)-H-CO2]- 259.2425759951 260 C19H31- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 259.31 53.8 18 283.19 2528.8 827 284.02 46.7 15 285.32 20.9 7 303.03 604.8 198 303.69 4.0 1 410.19 16.9 6 417.77 43.4 14 419.04 3055.4 999 420.15 10.8 4 437.17 1392.5 455 439.03 585.4 191 440.15 11.5 4 457.07 111.5 36 //