ACCESSION: MSBNK-Chubu_Univ-UT002728
RECORD_TITLE: Phosphatidylserine 19:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.01; Exp: 3
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$SAMPLE: liver
AC$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 28.07 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-d09a3de6150668210f60
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.04 1 [fa(22:6)-H-CO2]- 283.2425759951 -714 C21H31-
297.19 1 [fa(19:0)-H]- 297.2793554319 -300 C19H37O2-
433.20 1 [lyso_PS(19:0,-)-H2O]- 433.2719005908 -165 C22H42O6P-
451.16 1 [lyso_PS(19:0,-)]- 451.2824652771 -270 C22H44O7P-
743.39 1 [PS(19:0,22:6)-Ser-H2O]- 743.5015661759 -149 C44H72O7P-
761.31 1 [PS(19:0,22:6)-Ser]- 761.5121308622 -264 C44H74O8P-
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
283.04 34.8 50
295.82 21.2 31
297.19 6.8 10
419.07 22.5 32
433.20 18.6 27
434.05 13.5 19
451.16 7.5 11
502.03 9.6 14
550.22 5.6 8
551.51 8.5 12
582.30 11.8 17
626.72 11.3 16
688.71 7.3 11
716.17 14.1 20
716.87 12.4 18
743.39 18.6 27
747.04 10.7 15
761.31 223.0 322
762.39 30.3 44
766.07 692.2 999
766.90 48.0 69
771.90 17.5 25
772.61 14.1 20
773.34 54.9 79
774.16 123.7 179
788.03 7.9 11
789.57 18.8 27
790.96 10.1 15
797.87 14.1 20
//
