ACCESSION: MSBNK-Chubu_Univ-UT001989
RECORD_TITLE: Phosphatidylserine 16:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.64; 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$NAME: Phosphatidylserine 16:0-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoserines; Diacylglycerophosphoserines
CH$FORMULA: C44H74NO10P
CH$EXACT_MASS: 807.50503
CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCCCCCCCCCCCCCC)=O)COP(OCC(C(O)=O)N)(O)=O)=O
CH$IUPAC: InChI=1S/C44H74NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,40-41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-
CH$LINK: INCHIKEY
PWBBJQOVCTWPIM-LGFBOSHVSA-N
SP$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$SAMPLE: liver
AC$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 15.59 min (in paper: 15.6 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$FOCUSED_ION: PRECURSOR_M/Z 806.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-014i-0001000900-b29d17d60dc1f78d59ab
PK$ANNOTATION: m/z num type mass error(ppm) formula
255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2-
282.97 1 [fa(22:6)-H-CO2]- 283.2425759951 -961 C21H31-
327.05 1 [fa(22:6)-H]- 327.2324052393 -556 C22H31O2-
391.01 1 [lyso_PS(16:0,-)-H2O]- 391.2249503982 -548 C19H36O6P-
409.11 1 [lyso_PS(16:0,-)]- 409.2355150845 -306 C19H38O7P-
481.17 1 [lyso_PS(-,22:6)]- 481.2355150845 -135 C25H38O7P-
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
255.08 211.6 54
256.07 63.6 16
282.97 13.6 3
284.28 23.3 6
285.36 5.7 1
327.05 51.4 13
343.31 3.4 1
391.01 852.7 217
392.12 131.6 34
409.11 156.5 40
416.97 6.2 2
461.05 12.7 3
462.90 135.3 34
464.06 24.1 6
477.43 9.1 2
480.36 7.4 2
481.17 9.9 3
482.21 6.2 2
495.65 22.2 6
544.04 5.7 1
719.04 3922.6 999
720.01 1305.3 332
720.67 5.4 1
724.18 27.5 7
724.86 23.4 6
745.85 29.5 8
746.80 5.7 1
//
