ACCESSION: MSBNK-Chubu_Univ-UT002246
RECORD_TITLE: Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.31; 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$NAME: Phosphatidylserine 19:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C47H80NO10P
CH$EXACT_MASS: 849.55198
CH$SMILES: C(CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(O)(=O)OCC(N)C(O)=O)CCCC
CH$IUPAC: InChI=1S/C47H80NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(50)58-43(41-56-59(53,54)57-42-44(48)47(51)52)40-55-45(49)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,48H2,1-2H3,(H,51,52)(H,53,54)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33-
CH$LINK: INCHIKEY
KQUCBTRVYDUHMT-MXQGKLILSA-N
SP$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 27.68 min (in paper: 27 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$FOCUSED_ION: PRECURSOR_M/Z 848.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0000000900-c739f091e15a889b8ef1
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.39 1 [fa(22:6)-H-CO2]- 283.2425759951 520 C21H31-
432.98 1 [lyso_PS(19:0,-)-H2O]- 433.2719005908 -673 C22H42O6P-
462.95 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -593 C25H36O6P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
283.39 20.9 4
296.76 16.8 3
303.19 87.5 18
328.00 7.8 2
330.91 7.1 1
418.54 6.8 1
429.27 11.8 2
432.98 35.7 7
434.22 6.7 1
462.95 13.5 3
480.05 13.4 3
534.20 8.9 2
706.85 17.0 4
747.12 61.7 13
747.75 14.4 3
750.28 78.3 16
761.11 274.0 56
762.08 53.2 11
766.12 4848.9 999
767.10 20.1 4
772.93 9.5 2
797.97 22.7 5
807.47 9.8 2
810.68 5.6 1
//
