MassBank Record: UT001247



 Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.47; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001247
RECORD_TITLE: Phosphatidylserine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.47; Exp: 1
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$NAME: Phosphatidylserine 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C42H74NO10P CH$EXACT_MASS: 783.50503 CH$SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O CH$IUPAC: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,38-39H,3-12,14,16-17,20-21,23,25-27,29,31-37,43H2,1-2H3,(H,46,47)(H,48,49)/b15-13-,19-18-,24-22-,30-28- 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 19.52 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 782.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0029003000-bc4404c53c735479569a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 439.05 1 [lyso PS(-,20:4)-H2O]- 439.2249503982 -397 C23H36O6P- 390.94 1 [lyso PS(16:0,-)-H2O]- 391.2249503982 -727 C19H36O6P- 255.07 1 [fa(16:0)-H]- 255.2324052393 -635 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.07 62.2 43 279.83 8.0 6 281.15 381.2 265 282.07 67.8 47 302.91 24.1 17 321.14 1435.1 999 322.08 247.6 172 390.94 80.1 56 392.14 3.9 3 410.04 8.4 6 419.16 9.5 7 439.05 5.0 3 460.35 9.5 7 477.96 123.7 86 478.88 11.6 8 500.07 7.4 5 546.89 6.1 4 695.14 526.7 367 696.24 176.6 123 724.67 6.2 4 749.60 13.5 9 761.90 8.7 6 //