MassBank Record: UT002959



 Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.45; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002959
RECORD_TITLE: Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.45; 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$NAME: Phosphatidylserine 16:0-22:6 CH$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 15.56 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-0001010900-29f30f8fd4a8e587956e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 806.22 1 [PS(16:0,22:6)-H]- 806.4972090795 -343 C44H73NO10P- 463.03 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -420 C25H36O6P- 409.13 1 [lyso PS(16:0,-)]- 409.2355150845 -257 C19H38O7P- 391.09 1 [lyso PS(16:0,-)-H2O]- 391.2249503982 -344 C19H36O6P- 327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2- 255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.18 42.3 42 256.39 6.2 6 327.03 5.7 6 391.09 178.0 175 392.31 14.3 14 409.13 88.8 87 409.86 6.8 7 418.15 5.2 5 463.03 15.9 16 551.07 23.7 23 553.10 149.4 147 601.72 14.7 14 702.35 14.1 14 715.95 10.2 10 719.06 1017.4 999 720.07 431.3 423 723.98 19.7 19 731.92 18.6 18 742.63 21.8 21 747.13 9.7 10 805.10 18.1 18 806.22 38.3 38 //