ACCESSION: MSBNK-Chubu_Univ-UT002363
RECORD_TITLE: Phosphatidylserine 18:0-20:4; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 23.48; 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. 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$NAME: Phosphatidylserine 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C45H80NO9P
CH$EXACT_MASS: 809.55707
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(C)=O)=O
CH$IUPAC: InChI=1S/C45H80NO9P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(49)55-42(39-53-56(50,51)54-40-43(46)41(3)47)38-52-44(48)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h14,16,20-21,25,27,31,33,42-43H,4-13,15,17-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b16-14-,21-20-,27-25-,33-31-
CH$LINK: INCHIKEY
UHQHERSAEGFPRM-VKFKURHUSA-N
SP$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 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 23.59 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$FOCUSED_ION: PRECURSOR_M/Z 810.53/723.04
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-015i-0050900000-b8a06bf49b82fae17b0a
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31-
283.21 1 [fa(18:0)-H]- 283.2637053677 -189 C18H35O2-
303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
419.03 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -539 C21H40O6P-
437.07 1 [lyso_PS(18:0,-)]- 437.2668152129 -449 C21H42O7P-
439.07 1 [lyso_PS(-,20:4)-H2O]- 439.2249503982 -352 C23H36O6P-
457.06 1 [lyso_PS(-,20:4)]- 457.2355150845 -383 C23H38O7P-
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
259.16 7.4 3
281.11 14.1 5
283.21 2839.7 964
285.09 10.5 4
303.08 467.9 159
419.03 2943.4 999
420.05 9.9 3
437.07 1171.5 398
437.70 14.0 5
439.07 431.4 146
457.06 107.6 37
//
