ACCESSION: MSBNK-Chubu_Univ-UT001994
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 23.48; Exp: 2
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$NAME: Phosphatidylserine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H78NO10P
CH$EXACT_MASS: 811.53633
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H78NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,40-41H,3-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
AENVCOSUVDLDFA-NQWSYULSSA-N
SP$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 23.58 min (in paper: 23.5 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$FOCUSED_ION: PRECURSOR_M/Z 810.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0000200900-c5bfb4a8a9e30af4889c
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.19 1 [fa(20:4)-H-CO2]- 259.2425759951 -202 C19H31-
283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2-
302.94 1 [fa(20:4)-H]- 303.2324052393 -963 C20H31O2-
419.07 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -443 C21H40O6P-
437.04 1 [lyso_PS(18:0,-)]- 437.2668152129 -518 C21H42O7P-
439.10 1 [lyso_PS(-,20:4)-H2O]- 439.2249503982 -283 C23H36O6P-
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
259.19 25.4 2
281.29 8.9 1
282.00 20.7 2
283.14 772.3 66
284.18 167.2 14
302.94 224.3 19
304.09 19.0 2
419.07 2244.5 191
420.03 392.1 33
437.04 330.5 28
438.41 135.8 12
439.10 386.1 33
439.93 89.1 8
456.72 54.6 5
457.98 18.8 2
547.46 15.2 1
723.04 11770.3 999
724.08 3302.9 280
724.84 8.8 1
736.59 22.6 2
748.15 12.9 1
749.11 8.4 1
757.33 11.1 1
758.86 7.9 1
763.60 12.2 1
778.00 19.6 2
//
