ACCESSION: MSBNK-Chubu_Univ-UT001466
RECORD_TITLE: Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; 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$NAME: Phosphatidylglyceride 18:0-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C44H79O10P
CH$EXACT_MASS: 798.54109
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO
CH$IUPAC: InChI=1S/C44H79O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41-42,45-46H,3-12,14,16-18,21-23,25,27-29,31,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,32-30-
CH$LINK: INCHIKEY
ZLCQYNUSDYQZNJ-NQWSYULSSA-N
SP$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 21.37 min (in paper: 21.2 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$FOCUSED_ION: PRECURSOR_M/Z 797.53
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0059120000-f58bbae859072b2e4ed3
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.19 1 [fa(20:4)-H-CO2]- 259.2425759951 -202 C19H31-
283.15 1 [fa(18:0)-H]- 283.2637053677 -400 C18H35O2-
303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2-
493.21 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -167 C24H46O8P-
511.12 1 [lyso_PG(18:0,-)]- 511.3035946497 -358 C24H48O9P-
513.11 1 [lyso_PG(-,20:4)-H2O]- 513.261729835 -295 C26H42O8P-
531.11 1 [lyso_PG(-,20:4)]- 531.2722945213 -304 C26H44O9P-
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
247.10 24.3 15
256.18 21.0 13
259.19 171.3 108
260.20 5.1 3
283.15 747.1 472
284.18 211.2 133
301.29 8.4 5
303.05 1580.9 999
304.08 213.4 135
389.21 8.9 6
419.09 163.2 103
420.02 32.7 21
439.06 30.5 19
493.21 66.2 42
494.21 37.1 23
511.12 222.8 141
512.18 82.1 52
513.11 73.9 47
514.29 10.6 7
531.11 15.0 9
625.28 11.2 7
715.11 8.0 5
723.24 5.7 4
738.04 13.6 9
//
