MassBank Record: UT003170



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

ACCESSION: UT003170
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 28.53; Exp: 3
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 28.65 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$FOCUSED_ION: PRECURSOR_M/Z 812.54/725.18 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0041900000-6972e78da7958563469e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 459.08 1 [lyso PS(-,20:3)]- 459.2511651487 -372 C23H40O7P- 441.00 1 [lyso PS(-,20:3)-H2O]- 441.2406004624 -544 C23H38O6P- 437.04 1 [lyso PS(18:0,-)]- 437.2668152129 -518 C21H42O7P- 419.03 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -539 C21H40O6P- 305.10 1 [fa(20:3)-H]- 305.2480553035 -484 C20H33O2- 283.23 1 [fa(18:0)-H]- 283.2637053677 -118 C18H35O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 281.25 21.6 32 283.23 537.9 791 284.37 47.1 69 287.13 9.2 14 303.07 14.0 21 305.10 237.3 349 416.74 6.4 9 419.03 679.2 999 420.23 38.7 57 437.04 257.5 379 438.09 10.4 15 441.00 165.0 243 459.08 27.4 40 //