ACCESSION: MSBNK-Chubu_Univ-UT002934
RECORD_TITLE: Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; 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$NAME: Phosphatidylglyceride 18:0-20:4
CH$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 21.47 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: splash10-0udi-0059220000-5f75da52d3fbf029d014
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.12 1 [fa(20:4)-H-CO2]- 259.2425759951 -472 C19H31-
283.09 1 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2-
303.08 1 [fa(20:4)-H]- 303.2324052393 -502 C20H31O2-
493.08 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -431 C24H46O8P-
511.06 1 [lyso_PG(18:0,-)]- 511.3035946497 -475 C24H48O9P-
513.08 1 [lyso_PG(-,20:4)-H2O]- 513.261729835 -353 C26H42O8P-
531.16 1 [lyso_PG(-,20:4)]- 531.2722945213 -210 C26H44O9P-
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
225.14 5.8 3
259.12 286.7 143
260.27 15.6 8
283.09 870.4 434
284.08 158.3 79
285.16 12.7 6
303.08 2002.3 999
304.06 275.8 138
306.18 15.7 8
360.74 6.4 3
418.96 215.9 108
419.75 68.3 34
420.52 12.2 6
422.68 5.8 3
437.42 17.4 9
439.01 9.8 5
439.87 5.8 3
488.24 5.9 3
493.08 147.6 74
493.85 28.5 14
511.06 503.1 251
512.14 149.6 75
513.08 58.5 29
531.16 27.7 14
619.80 16.1 8
710.38 15.6 8
714.84 8.1 4
723.27 4.7 2
//
