ACCESSION: MSBNK-Chubu_Univ-UT001495
RECORD_TITLE: Phosphatidylserine 18:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.92; Exp: 1
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$NAME: Phosphatidylserine 18:0-20:1
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H84NO10P
CH$EXACT_MASS: 817.58328
CH$SMILES: C(CCCCCCC)CCCCCCCCCC(=O)OCC(COP(OCC(C(O)=O)N)(O)=O)OC(=O)CCC=CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H84NO10P/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/h30,32,40-41H,3-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b32-30-
CH$LINK: INCHIKEY
CWSHAMZVMDYRSO-GCUVURNUSA-N
SP$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 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 44.01 min (in paper: 43.9 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$FOCUSED_ION: PRECURSOR_M/Z 816.58
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0000100900-90d18cfaadb861e15297
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.20 1 [fa(18:0)-H]- 283.2637053677 -224 C18H35O2-
309.26 1 [fa(20:1)-H]- 309.2793554319 -62 C20H37O2-
311.31 1 [fa(20:0)-H]- 311.2950054961 48 C20H39O2-
417.02 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -528 C21H38O6P-
419.02 2 [lyso_PS(-,20:1)-CO2]- 419.2926360329 -649 C22H44O5P-
419.02 2 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -562 C21H40O6P-
421.25 1 [lyso_PS(-,20:0)-CO2]- 421.3082860971 -137 C22H46O5P-
437.09 1 [lyso_PS(18:0,-)]- 437.2668152129 -403 C21H42O7P-
445.04 1 [lyso_PS(-,20:1)-H2O]- 445.2719005908 -520 C23H42O6P-
447.10 1 [lyso_PS(-,20:0)-H2O]- 447.287550655 -418 C23H44O6P-
465.38 1 [lyso_PS(-,20:0)]- 465.2981153413 176 C23H46O7P-
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
283.20 189.3 39
284.17 15.8 3
309.26 157.9 32
310.37 12.3 3
311.31 45.8 9
312.26 12.7 3
337.40 9.0 2
354.36 7.6 2
366.93 4.8 1
417.02 19.5 4
419.02 490.2 100
420.22 71.8 15
421.25 16.4 3
437.09 94.2 19
438.09 11.7 2
445.04 212.8 43
446.11 34.0 7
447.10 182.5 37
448.17 20.9 4
464.15 5.4 1
465.38 7.6 2
473.58 12.5 3
474.40 13.1 3
534.59 18.6 4
723.66 7.6 2
727.11 12.5 3
729.13 4910.9 999
730.18 1964.2 400
742.13 15.8 3
756.06 16.9 3
756.82 17.9 4
771.80 12.1 2
//
