ACCESSION: MSBNK-Chubu_Univ-UT002726
RECORD_TITLE: Phosphatidylserine 18:0-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.89; Exp: 3
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 21.24 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-0000100900-65bc9065f37f28695692
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.38 1 [fa(18:0)-H]- 283.2637053677 411 C18H35O2-
301.00 1 [fa(20:5)-H]- 301.2167551751 -719 C20H29O2-
437.14 2 [lyso_PS(-,20:5)-H2O]- 437.209300334 -158 C23H34O6P-
437.14 2 [lyso_PS(18:0,-)]- 437.2668152129 -289 C21H42O7P-
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
241.03 10.3 9
255.10 36.7 31
283.38 77.9 66
284.11 5.1 4
301.00 14.2 12
349.39 13.1 11
390.88 21.0 18
417.23 14.2 12
418.95 75.3 64
420.33 6.3 5
437.14 105.9 90
438.07 45.2 38
495.90 6.3 5
506.54 8.6 7
540.89 5.7 5
553.24 11.1 9
579.32 6.3 5
606.81 8.5 7
719.04 19.3 16
721.07 1177.9 999
722.22 519.2 440
743.50 6.9 6
749.54 7.4 6
756.07 9.2 8
758.40 17.3 15
//
