MassBank Record: UT002233



 Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.45; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002233
RECORD_TITLE: Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.45; 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$NAME: Phosphatidylserine 16:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C44H74NO10P CH$EXACT_MASS: 807.50503 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O CH$IUPAC: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,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 15.60 min (in paper: 15.6 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$FOCUSED_ION: PRECURSOR_M/Z 806.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0001010900-4f8904c44b33bf875127 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 463.21 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -31 C25H36O6P- 409.11 1 [lyso PS(16:0,-)]- 409.2355150845 -306 C19H38O7P- 391.05 1 [lyso PS(16:0,-)-H2O]- 391.2249503982 -446 C19H36O6P- 283.26 1 [fa(22:6)-H-CO2]- 283.2425759951 62 C21H31- 255.12 1 [fa(16:0)-H]- 255.2324052393 -439 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.12 29.9 24 283.26 6.7 5 298.99 9.6 8 391.05 187.8 152 391.93 35.4 29 409.11 55.5 45 409.96 5.0 4 453.07 6.7 5 463.21 19.1 15 540.13 18.2 15 551.00 168.0 136 553.09 44.4 36 553.93 18.0 15 717.13 10.5 9 718.93 1231.6 999 720.03 567.8 461 720.76 1.4 1 732.22 25.4 21 742.82 17.9 15 753.71 26.7 22 804.99 8.9 7 806.15 24.3 20 //