ACCESSION: MSBNK-Chubu_Univ-UT001714
RECORD_TITLE: Phosphatidylserine 18:0-20:3; LC-ESI-ITFT; MS3; [M-H]-/[M-C3H6NO2]-; RT: 28.53; 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$NAME: Phosphatidylserine 18:0-20:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C45H82NO9P
CH$EXACT_MASS: 811.57272
CH$SMILES: C(N)(C(C)=O)COP(O)(=O)OCC(COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC=CCC=CCC=CCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C45H82NO9P/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/h20-21,25,27,31,33,42-43H,4-19,22-24,26,28-30,32,34-40,46H2,1-3H3,(H,50,51)/b21-20-,27-25-,33-31-
CH$LINK: INCHIKEY
BRONSWIDMGSNJZ-YKFXHSFVSA-N
SP$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 28.45 min (in paper: 34.1 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$FOCUSED_ION: PRECURSOR_M/Z 812.54/725.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-/[M-C3H6NO2]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0159-0031900000-2903a631dcb61eb33dcd
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
305.06 1 [fa(20:3)-H]- 305.2480553035 -615 C20H33O2-
419.01 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -586 C21H40O6P-
437.21 1 [lyso_PS(18:0,-)]- 437.2668152129 -129 C21H42O7P-
459.09 1 [lyso_PS(-,20:3)]- 459.2511651487 -350 C23H40O7P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
283.20 457.9 757
284.34 20.0 33
285.29 6.9 11
305.06 208.7 345
416.96 6.4 11
419.01 604.3 999
420.11 16.0 26
437.21 286.4 473
438.13 27.4 45
440.08 20.4 34
440.92 183.0 303
443.08 25.2 42
459.09 44.3 73
//
