MassBank Record: UT001501



 Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.23; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001501
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.23; 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$NAME: Phosphatidylserine 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C46H78NO10P CH$EXACT_MASS: 835.53633 CH$SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C46H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- 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 20.51 min (in paper: 21.7 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$FOCUSED_ION: PRECURSOR_M/Z 834.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0020900000-affdd57202f07c6d5bea PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 462.96 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -571 C25H36O6P- 437.09 2 [lyso PS(-,22:6)-CO2]- 437.2456858403 -355 C24H38O5P- [lyso PS(18:0,-)]- 437.2668152129 -403 C21H42O7P- 419.05 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -491 C21H40O6P- 327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2- 283.09 2 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 253.14 177.0 9 283.09 8249.5 409 284.15 341.5 17 298.99 33.1 2 309.05 106.3 5 327.08 830.8 41 328.04 119.7 6 419.05 20145.3 999 420.08 745.8 37 437.09 3807.4 189 462.96 4713.3 234 480.93 200.9 10 487.06 41.6 2 523.92 416.5 21 553.27 305.9 15 579.34 217.7 11 581.04 128.5 6 672.97 96.5 5 //