ACCESSION: MSBNK-Chubu_Univ-UT001995
RECORD_TITLE: Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.89; 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$NAME: Phosphatidylserine 18:0-20:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H76NO10P
CH$EXACT_MASS: 809.52068
CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(OC(CCC=CCC=CCC=CCC=CCC=CCCC)=O)COP(OCC(C(O)=O)N)(O)=O
CH$IUPAC: InChI=1S/C44H76NO10P/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/h7,9,13,15,19-20,24,26,30,32,40-41H,3-6,8,10-12,14,16-18,21-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b9-7-,15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
OYCMFOXJRHYXHL-HDSNJYMDSA-N
SP$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 20.63 min (in paper: 20.9 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$FOCUSED_ION: PRECURSOR_M/Z 808.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00di-0000100900-8ba4a459542e03201127
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.21 1 [fa(18:0)-H]- 283.2637053677 -189 C18H35O2-
301.26 1 [fa(20:5)-H]- 301.2167551751 144 C20H29O2-
419.10 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -372 C21H40O6P-
437.12 2 [lyso_PS(-,20:5)-H2O]- 437.209300334 -203 C23H34O6P-
437.12 2 [lyso_PS(18:0,-)]- 437.2668152129 -335 C21H42O7P-
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
255.22 10.6 8
279.28 7.6 6
283.21 110.3 87
301.26 32.3 25
302.39 30.6 24
305.06 18.0 14
349.37 7.0 6
390.92 20.9 16
417.43 10.5 8
419.10 231.9 183
437.12 87.6 69
438.18 36.6 29
475.71 4.7 4
480.15 7.6 6
490.02 5.9 5
710.45 14.4 11
720.16 111.3 88
721.11 1267.5 999
722.13 464.1 366
726.31 17.1 13
748.23 8.1 6
//
