ACCESSION: MSBNK-Chubu_Univ-UT001506
RECORD_TITLE: Phosphatidylserine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.16; 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$NAME: Phosphatidylserine 18:1-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C46H76NO10P
CH$EXACT_MASS: 833.52068
CH$SMILES: C(CCCCCCCCC=CCCC(=O)OCC(COP(O)(=O)OCC(N)C(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC
CH$IUPAC: InChI=1S/C46H76NO10P/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/h5,7,11,13,17,19,21-22,26,28,31-34,42-43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-41,47H2,1-2H3,(H,50,51)(H,52,53)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
ZBHJZQBBODCTLM-QRPORDCISA-N
SP$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 15.27 min (in paper: 15.2 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$FOCUSED_ION: PRECURSOR_M/Z 832.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0000200900-82e9c70fff47711b6ab6
PK$ANNOTATION: m/z num type mass error(ppm) formula
281.18 1 [fa(18:1)-H]- 281.2480553035 -241 C18H33O2-
283.31 1 [fa(22:6)-H-CO2]- 283.2425759951 238 C21H31-
326.98 1 [fa(22:6)-H]- 327.2324052393 -770 C22H31O2-
391.26 1 [lyso_PS(18:1,-)-CO2]- 391.2613359045 -2 C20H40O5P-
417.02 1 [lyso_PS(18:1,-)-H2O]- 417.2406004624 -528 C21H38O6P-
435.02 1 [lyso_PS(18:1,-)]- 435.2511651487 -530 C21H40O7P-
463.00 1 [lyso_PS(-,22:6)-H2O]- 463.2249503982 -485 C25H36O6P-
481.29 1 [lyso_PS(-,22:6)]- 481.2355150845 113 C25H38O7P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
255.33 8.5 3
256.98 17.6 6
281.18 124.1 39
282.22 7.9 3
283.31 10.2 3
326.98 47.8 15
391.26 43.3 14
409.15 21.0 7
415.20 7.8 2
417.02 503.6 160
417.96 55.2 18
434.36 7.4 2
435.02 78.7 25
436.11 8.3 3
440.70 7.4 2
463.00 160.6 51
464.00 14.7 5
481.29 17.9 6
551.33 13.6 4
553.17 185.4 59
576.71 23.0 7
577.36 116.6 37
684.18 6.8 2
704.82 14.7 5
745.03 3149.8 999
746.14 586.5 186
750.33 39.1 12
774.37 5.1 2
831.78 44.6 14
//
