ACCESSION: MSBNK-Chubu_Univ-UT002206
RECORD_TITLE: Phosphatidylglyceride 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.17; 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$NAME: Phosphatidylglyceride 18:0-20:4
CH$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 21.11 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-0059130100-217cef3780571cec63aa
PK$ANNOTATION: m/z num type mass error(ppm) formula
259.11 1 [fa(20:4)-H-CO2]- 259.2425759951 -510 C19H31-
283.08 1 [fa(18:0)-H]- 283.2637053677 -648 C18H35O2-
303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2-
493.01 1 [lyso_PG(18:0,-)-H2O]- 493.2930299634 -573 C24H46O8P-
511.08 1 [lyso_PG(18:0,-)]- 511.3035946497 -436 C24H48O9P-
531.17 1 [lyso_PG(-,20:4)]- 531.2722945213 -192 C26H44O9P-
753.54 1 [PG(18:0,20:4)-H-CO2]- 753.5434309906 -4 C43H78O8P-
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
226.77 11.6 18
259.11 30.9 49
259.96 14.9 24
283.08 346.7 551
284.16 41.0 65
303.11 628.7 999
304.11 113.7 181
327.38 5.1 8
419.14 50.5 80
420.20 22.0 35
438.94 13.8 22
493.01 29.3 47
511.08 168.6 268
511.71 24.2 38
512.71 64.9 103
531.17 9.3 15
710.24 15.6 25
714.01 12.4 20
715.29 24.6 39
723.09 10.2 16
732.76 23.7 38
751.20 7.3 12
753.54 9.8 16
//
