ACCESSION: MSBNK-Chubu_Univ-UT001508
RECORD_TITLE: Phosphatidylserine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.87; 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$NAME: Phosphatidylserine 20:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C48H74NO10P
CH$EXACT_MASS: 855.50503
CH$SMILES: C(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)(N)C(O)=O
CH$IUPAC: InChI=1S/C48H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(51)59-44(42-57-60(54,55)58-43-45(49)48(52)53)41-56-46(50)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,44-45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-43,49H2,1-2H3,(H,52,53)(H,54,55)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
ZGLJCKUIELGDPR-YARNEYDXSA-N
SP$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 9.96 min (in paper: 9.9 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$FOCUSED_ION: PRECURSOR_M/Z 854.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000200900-346abb8732189681906e
PK$ANNOTATION: m/z num type mass error(ppm) formula
302.95 1 [fa(20:4)-H]- 303.2324052393 -930 C20H31O2-
438.98 1 [lyso_PS(20:4,-)-H2O]- 439.2249503982 -557 C23H36O6P-
457.08 1 [lyso_PS(20:4,-)]- 457.2355150845 -339 C23H38O7P-
463.18 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -96 C25H36O6P-
481.01 1 [lyso_PS(-,22:6)]- 481.2355150845 -468 C25H38O7P-
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
302.95 22.8 35
419.42 6.9 11
438.98 189.6 290
440.01 19.3 30
457.08 49.7 76
463.18 10.9 17
463.83 13.2 20
481.01 11.5 18
489.05 6.9 11
593.65 8.7 13
766.95 653.4 999
767.87 247.9 379
772.38 13.3 20
795.76 8.7 13
797.34 14.5 22
802.42 8.2 13
853.88 8.2 13
//
