MassBank Record: UT001256



 Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.01; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001256
RECORD_TITLE: Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.01; 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$NAME: Phosphatidylserine 19:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C47H80NO10P CH$EXACT_MASS: 849.55198 CH$SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC CH$IUPAC: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- 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 27.03 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$FOCUSED_ION: PRECURSOR_M/Z 848.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000000900-60524c0bf133d4ebd058 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 761.27 1 [PS(19:0,22:6)-Ser]- 761.5121308622 -317 C44H74O8P- 463.23 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 11 C25H36O6P- 433.22 1 [lyso PS(19:0,-)-H2O]- 433.2719005908 -119 C22H42O6P- 283.14 1 [fa(22:6)-H-CO2]- 283.2425759951 -361 C21H31- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 283.14 4.5 1 303.21 72.6 7 384.96 4.9 1 433.22 11.0 1 450.69 16.8 2 463.23 8.3 1 480.15 23.1 2 501.84 8.9 1 746.84 7.2 1 761.27 166.4 17 766.12 9682.4 999 767.03 24.4 3 774.11 83.5 9 //