ACCESSION: MSBNK-Chubu_Univ-UT001499
RECORD_TITLE: Phosphatidylserine 18:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 29.93; 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$NAME: Phosphatidylserine 18:0-22:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H82NO10P
CH$EXACT_MASS: 839.56763
CH$SMILES: C(CCCCCC)CC=CCC=CCC=CCC=CCCC(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCC(N)C(O)=O
CH$IUPAC: InChI=1S/C46H82NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(49)57-42(40-55-58(52,53)56-41-43(47)46(50)51)39-54-44(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,21-22,26,28,32,34,42-43H,3-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
IKWBXMMMFROIHT-BPSDUUPOSA-N
SP$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 29.86 min (in paper: 29.9 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$FOCUSED_ION: PRECURSOR_M/Z 838.56
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0000110900-6f6086191715962f38c9
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
331.26 1 [fa(22:4)-H]- 331.2637053677 -10 C22H35O2-
419.08 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -419 C21H40O6P-
437.05 1 [lyso_PS(18:0,-)]- 437.2668152129 -495 C21H42O7P-
838.43 1 [PS(18:0,22:4)-H]- 838.5598093363 -154 C46H81NO10P-
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
241.01 28.1 3
255.17 8.7 1
256.88 6.4 1
258.80 8.1 1
283.09 453.1 44
284.16 80.3 8
285.14 14.8 1
296.79 5.7 1
297.79 9.1 1
299.00 21.2 2
300.99 20.4 2
331.26 96.7 9
332.14 14.3 1
391.32 27.2 3
392.09 13.8 1
401.87 11.3 1
419.08 1480.2 145
420.06 122.1 12
421.07 48.2 5
437.05 323.3 32
438.13 11.4 1
439.39 11.5 1
466.93 346.4 34
468.01 86.6 8
526.16 4.8 1
553.28 499.4 49
554.18 613.9 60
555.25 203.6 20
571.02 13.7 1
581.18 447.6 44
582.16 383.9 38
583.26 113.9 11
599.43 5.8 1
600.35 24.8 2
701.30 20.9 2
726.10 24.6 2
727.37 17.6 2
731.09 8.6 1
751.10 10207.3 999
752.21 773.1 76
755.82 14.4 1
764.01 12.0 1
777.03 17.0 2
837.41 10.5 1
838.43 100.1 10
//
