ACCESSION: MSBNK-Chubu_Univ-UT001725
RECORD_TITLE: Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 9.87; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
COMMENT: PRECURSOR_TYPE [M-H]-/[M-Ser]-
CH$NAME: Phosphatidylserine 20:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C49H76NO9P
CH$EXACT_MASS: 853.52577
CH$SMILES: C(=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(OCC(C(C)=O)N)(O)=O)CC=CCC=CCC=CCC=CCC=CCC
CH$IUPAC: InChI=1S/C49H76NO9P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-49(53)59-46(43-57-60(54,55)58-44-47(50)45(3)51)42-56-48(52)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-18,20-21,23-25,28-31,34-37,46-47H,4-5,7,9-11,13,16,19,22,26-27,32-33,38-44,50H2,1-3H3,(H,54,55)/b8-6-,14-12-,17-15-,20-18-,24-21-,25-23-,30-28-,31-29-,36-34-,37-35-
CH$LINK: INCHIKEY
SHXDKXMAWBFERN-FEYKXOPTSA-N
SP$SCIENTIFIC_NAME: Mus musculus
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 9.97 min (in paper: 9.9 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$FOCUSED_ION: PRECURSOR_M/Z 854.50/767.87
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-052r-0001900000-1da04c71c733f0797c82
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.00 1 [fa(22:6)-H-CO2]- 283.2425759951 -855 C21H31-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
439.07 1 [lyso_PS(20:4,-)-H2O]- 439.2249503982 -352 C23H36O6P-
457.07 1 [lyso_PS(20:4,-)]- 457.2355150845 -361 C23H38O7P-
462.99 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -506 C25H36O6P-
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
283.00 15.4 89
303.07 46.2 266
304.23 15.1 87
439.07 173.4 999
457.07 139.8 805
462.99 29.4 169
464.20 16.4 94
480.74 4.7 27
//
