MassBank Record: UT001724



 Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 27.31; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001724
RECORD_TITLE: Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 27.31; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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$NAME: Phosphatidylserine 19:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C48H82NO9P CH$EXACT_MASS: 847.57272 CH$SMILES: C(CCCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCC(C(C)=O)N)=O)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C48H82NO9P/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-48(52)58-45(42-56-59(53,54)57-43-46(49)44(3)50)41-55-47(51)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,23-24,28,30,34,36,45-46H,4-5,7,9-11,13,15-17,19,21-22,25-27,29,31-33,35,37-43,49H2,1-3H3,(H,53,54)/b8-6-,14-12-,20-18-,24-23-,30-28-,36-34- 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 MS3 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 27.50 min (in paper: 27 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$FOCUSED_ION: PRECURSOR_M/Z 848.54/761.25 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0090300000-a083c56ba5bc0eb8f6ae PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 463.23 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 11 C25H36O6P- 297.23 1 [fa(19:0)-H]- 297.2793554319 -165 C19H37O2- PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 297.23 41.8 999 432.70 8.6 206 463.23 7.6 182 //