MassBank Record: UT002726



 Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.89; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002726
RECORD_TITLE: Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.89; Exp: 3
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$NAME: Phosphatidylserine 18:0-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H76NO10P CH$EXACT_MASS: 809.52068 CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(OCC(C(O)=O)N)(O)=O CH$IUPAC: InChI=1S/C44H76NO10P/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/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,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$SAMPLE: liver
AC$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 21.24 min (in paper: 20.9 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$FOCUSED_ION: PRECURSOR_M/Z 808.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0000100900-65bc9065f37f28695692 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 437.14 2 [lyso PS(-,20:5)-H2O]- 437.209300334 -158 C23H34O6P- [lyso PS(18:0,-)]- 437.2668152129 -289 C21H42O7P- 301.00 1 [fa(20:5)-H]- 301.2167551751 -719 C20H29O2- 283.38 1 [fa(18:0)-H]- 283.2637053677 411 C18H35O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 241.03 10.3 9 255.10 36.7 31 283.38 77.9 66 284.11 5.1 4 301.00 14.2 12 349.39 13.1 11 390.88 21.0 18 417.23 14.2 12 418.95 75.3 64 420.33 6.3 5 437.14 105.9 90 438.07 45.2 38 495.90 6.3 5 506.54 8.6 7 540.89 5.7 5 553.24 11.1 9 579.32 6.3 5 606.81 8.5 7 719.04 19.3 16 721.07 1177.9 999 722.22 519.2 440 743.50 6.9 6 749.54 7.4 6 756.07 9.2 8 758.40 17.3 15 //