ACCESSION: MSBNK-Chubu_Univ-UT001249
RECORD_TITLE: Phosphatidylserine 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.82; 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. Journal of Chromatography A 2010, 1217 (25), 4229–39. DOI:10.1016/j.chroma.2010.04.034
CH$NAME: Phosphatidylserine 17:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C43H76NO10P
CH$EXACT_MASS: 797.52068
CH$SMILES: C(N)(C(O)=O)COP(OCC(COC(CCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)(O)=O
CH$IUPAC: InChI=1S/C43H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(46)54-39(37-52-55(49,50)53-38-40(44)43(47)48)36-51-41(45)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,39-40H,3-12,14,16-18,21-22,24,26-28,30,32-38,44H2,1-2H3,(H,47,48)(H,49,50)/b15-13-,20-19-,25-23-,31-29-
CH$LINK: INCHIKEY
BPPNSMDUPJTVAF-VTJLAKARSA-N
SP$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$SAMPLE: liver
AC$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 21.06 min (in paper: 20.8 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$FOCUSED_ION: PRECURSOR_M/Z 796.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0073210900-63add407750108816dba
PK$ANNOTATION: m/z num type mass error(ppm) formula
258.95 1 [fa(20:4)-H-CO2]- 259.2425759951 -1128 C19H31-
269.27 1 [fa(17:0)-H]- 269.2480553035 82 C17H33O2-
303.23 1 [fa(20:4)-H]- 303.2324052393 -7 C20H31O2-
405.35 1 [lyso_PS(17:0,-)-H2O]- 405.2406004624 270 C20H38O6P-
423.00 1 [lyso_PS(17:0,-)]- 423.2511651487 -592 C20H40O7P-
438.97 1 [lyso_PS(-,20:4)-H2O]- 439.2249503982 -579 C23H36O6P-
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
258.95 8.3 26
269.27 36.1 114
279.15 111.4 353
280.08 19.8 63
281.21 6.0 19
283.03 85.5 271
303.23 115.1 364
390.92 8.5 27
405.35 13.9 44
423.00 17.8 56
438.97 15.1 48
452.03 9.4 30
492.98 45.6 144
510.10 21.9 69
518.31 18.4 58
709.12 315.6 999
//
