ACCESSION: MSBNK-Chubu_Univ-UT002239
RECORD_TITLE: Phosphatidylserine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 20.23; 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$NAME: Phosphatidylserine 18:0-22:6
CH$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 20.11 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: splash10-0002-0000210900-283dbd45678650bd1bf8
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.17 2 [fa(18:0)-H]- 283.2637053677 -330 C18H35O2-
283.17 2 [fa(22:6)-H-CO2]- 283.2425759951 -255 C21H31-
326.98 1 [fa(22:6)-H]- 327.2324052393 -770 C22H31O2-
419.07 1 [lyso_PS(18:0,-)-H2O]- 419.2562505266 -443 C21H40O6P-
437.10 2 [lyso_PS(-,22:6)-CO2]- 437.2456858403 -332 C24H38O5P-
437.10 2 [lyso_PS(18:0,-)]- 437.2668152129 -380 C21H42O7P-
462.98 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -528 C25H36O6P-
481.21 1 [lyso_PS(-,22:6)]- 481.2355150845 -52 C25H38O7P-
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
241.00 87.8 1
255.14 359.4 4
280.64 38.9 1
281.26 85.1 1
283.17 5054.3 60
284.14 122.5 1
298.84 78.9 1
315.11 44.2 1
326.98 387.1 5
328.08 32.0 1
391.15 532.7 6
409.02 74.1 1
417.19 76.1 1
419.07 14430.1 170
420.02 487.7 6
437.10 2727.4 32
438.11 266.3 3
462.98 3562.3 42
463.84 169.2 2
481.21 359.1 4
523.97 472.6 6
525.00 179.4 2
553.09 6590.7 78
553.78 45.5 1
571.26 152.0 2
579.08 5254.1 62
579.76 25.1 1
597.02 110.9 1
667.39 109.6 1
744.03 82.1 1
747.09 84668.8 999
748.14 5458.7 64
834.17 69.6 1
//
