ACCESSION: MSBNK-Chubu_Univ-UT002966
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.23; 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$NAME: Phosphatidylserine 18:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H78NO10P
CH$EXACT_MASS: 835.53633
CH$SMILES: C(CCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCCCCCCC
CH$IUPAC: InChI=1S/C46H78NO10P/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/h5,7,11,13,17,19,21-22,26,28,32,34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
LYYHRRPTEXPVOR-HSBBONCLSA-N
SP$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 20.09 min (in paper: 21.7 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$FOCUSED_ION: PRECURSOR_M/Z 834.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000110900-fdf75c5943f12cc18e46
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.09 2 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
283.09 2 [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31-
327.14 1 [fa(22:6)-H]- 327.2324052393 -281 C22H31O2-
418.98 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -658 C21H40O6P-
437.01 2 [lyso_PS(-,22:6)-CO2]- 437.2456858403 -538 C24H38O5P-
437.01 2 [lyso_PS(18:0,-)]- 437.2668152129 -586 C21H42O7P-
462.99 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -506 C25H36O6P-
481.42 1 [lyso_PS(-,22:6)]- 481.2355150845 383 C25H38O7P-
834.48 1 [PS(18:0,22:6)-H]- 834.5285092079 -57 C46H77NO10P-
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
241.03 179.2 1
255.31 299.8 2
257.88 59.4 1
281.19 212.1 2
283.09 7265.1 58
283.99 40.5 1
296.72 89.0 1
297.33 26.2 1
298.87 176.0 1
327.14 568.3 5
390.90 399.5 3
418.98 19153.6 152
419.93 568.2 4
422.91 37.4 1
437.01 3309.4 26
437.79 138.0 1
462.99 3850.0 30
463.91 48.4 1
481.42 137.1 1
505.75 67.5 1
522.98 80.9 1
523.88 571.7 5
524.96 92.1 1
553.07 8631.7 68
553.67 47.3 1
568.06 261.4 2
568.92 144.3 1
570.87 107.2 1
579.10 5847.2 46
747.01 126155.8 999
748.17 8864.2 70
765.07 59.6 1
817.13 109.8 1
834.48 27.0 1
835.40 42.0 1
//
