MassBank Record: UT002236



 Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.67; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002236
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.67; 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$NAME: Phosphatidylserine 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H78NO10P CH$EXACT_MASS: 811.53633 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O CH$IUPAC: InChI=1S/C44H78NO10P/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/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,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 23.52 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$FOCUSED_ION: PRECURSOR_M/Z 810.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0000200900-3e00d2f81a456351ba41 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 457.00 1 [lyso PS(-,20:4)]- 457.2355150845 -514 C23H38O7P- 439.08 1 [lyso PS(-,20:4)-H2O]- 439.2249503982 -329 C23H36O6P- 437.12 1 [lyso PS(18:0,-)]- 437.2668152129 -335 C21H42O7P- 418.97 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -682 C21H40O6P- 303.21 1 [fa(20:4)-H]- 303.2324052393 -73 C20H31O2- 283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2- PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 281.02 24.6 3 283.15 724.9 78 284.17 89.1 10 303.21 124.1 13 304.25 6.1 1 331.59 12.9 1 416.94 31.4 3 418.97 1880.1 203 420.16 189.6 20 437.12 284.0 31 438.46 113.8 12 439.08 187.9 20 440.02 18.7 2 457.00 31.0 3 458.08 20.6 2 480.01 18.0 2 506.58 23.1 2 544.24 26.8 3 553.25 11.8 1 722.06 212.8 23 723.12 9270.0 999 724.18 2848.5 307 725.18 16.5 2 727.47 12.5 1 735.66 21.4 2 736.27 5.0 1 750.16 5.6 1 751.20 7.3 1 752.32 32.2 3 772.42 31.0 3 790.75 22.0 2 809.62 29.3 3 //