MassBank Record: UT001996



 Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.67; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001996
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.67; Exp: 2
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$NAME: Phosphatidylserine 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C46H78NO10P CH$EXACT_MASS: 835.53633 CH$SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- 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 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 21.47 min (in paper: 21.7 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$FOCUSED_ION: PRECURSOR_M/Z 834.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000100900-49a8fddb90121005486e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 790.42 1 [PS(18:0,22:6)-H-CO2]- 790.5386799637 -149 C45H77NO8P- 481.33 1 [lyso PS(-,22:6)]- 481.2355150845 196 C25H38O7P- 462.95 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -593 C25H36O6P- 437.12 2 [lyso PS(-,22:6)-CO2]- 437.2456858403 -286 C24H38O5P- [lyso PS(18:0,-)]- 437.2668152129 -335 C21H42O7P- 419.05 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -491 C21H40O6P- 327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2- 283.17 2 [fa(18:0)-H]- 283.2637053677 -330 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -255 C21H31- PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 283.17 1600.8 68 284.18 15.3 1 327.04 77.9 3 419.05 3037.8 129 420.14 143.9 6 437.12 692.9 29 462.95 673.4 29 464.13 10.8 1 481.33 18.2 1 505.92 13.2 1 524.22 15.9 1 524.86 10.2 1 550.02 24.0 1 550.78 13.6 1 730.10 21.8 1 747.04 23546.8 999 747.98 656.6 28 748.76 18.1 1 752.27 13.6 1 759.47 23.8 1 760.17 6.4 1 776.36 18.2 1 790.42 16.2 1 817.14 11.3 1 //