MassBank Record: UT002365



 Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 21.67; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002365
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-Ser]-; RT: 21.67; Exp: 2
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$NAME: Phosphatidylserine 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines CH$FORMULA: C47H80NO9P CH$EXACT_MASS: 833.55707 CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(COP(OCC(C(C)=O)N)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)=O CH$IUPAC: InChI=1S/C47H80NO9P/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-39-47(51)57-44(41-55-58(52,53)56-42-45(48)43(3)49)40-54-46(50)38-36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2/h6,8,12,14,18,20,22-23,27,29,33,35,44-45H,4-5,7,9-11,13,15-17,19,21,24-26,28,30-32,34,36-42,48H2,1-3H3,(H,52,53)/b8-6-,14-12-,20-18-,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 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 21.47 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$FOCUSED_ION: PRECURSOR_M/Z 834.53/747.04 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-Ser]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0050900000-18c1d88c5fc5f89ad2b1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 463.07 1 [lyso PS(-,22:6)-H2O]- 463.2249503982 -334 C25H36O6P- 437.09 2 [lyso PS(-,22:6)-CO2]- 437.2456858403 -355 C24H38O5P- [lyso PS(18:0,-)]- 437.2668152129 -403 C21H42O7P- 419.01 1 [lyso PS(18:0,-)-H2O]- 419.2562505266 -586 C21H40O6P- 327.16 1 [fa(22:6)-H]- 327.2324052393 -220 C22H31O2- 283.10 2 [fa(18:0)-H]- 283.2637053677 -577 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31- PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 249.36 15.3 3 283.10 4821.6 934 283.88 16.7 3 327.16 576.6 112 419.01 5155.8 999 437.09 2101.9 407 437.75 3.5 1 463.07 885.1 171 480.91 86.6 17 //