MassBank Record: UT001714



 Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 28.53; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001714
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 28.53; 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$NAME: Phosphatidylserine 18:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C45H82NO9P CH$EXACT_MASS: 811.57272 CH$SMILES: C(N)(C(C)=O)COP(O)(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H82NO9P/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/h20-21,25,27,31,33,42-43H,4-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b21-20-,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$SAMPLE: brain
AC$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 28.45 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$FOCUSED_ION: PRECURSOR_M/Z 812.54/725.12 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0031900000-2903a631dcb61eb33dcd PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 459.09 1 [lyso PS(-,20:3)]- 459.2511651487 -350 C23H40O7P- 437.21 1 [lyso PS(18:0,-)]- 437.2668152129 -129 C21H42O7P- 419.01 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -586 C21H40O6P- 305.06 1 [fa(20:3)-H]- 305.2480553035 -615 C20H33O2- 283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 283.20 457.9 757 284.34 20.0 33 285.29 6.9 11 305.06 208.7 345 416.96 6.4 11 419.01 604.3 999 420.11 16.0 26 437.21 286.4 473 438.13 27.4 45 440.08 20.4 34 440.92 183.0 303 443.08 25.2 42 459.09 44.3 73 //