ACCESSION: MSBNK-Chubu_Univ-UT001959
RECORD_TITLE: Phosphatidylglyceride 20:3-22:6 / 20:4-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.09; 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$NAME: Phosphatidylglyceride 20:3-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C48H77O10P
CH$EXACT_MASS: 844.52544
CH$SMILES: OCC(COP(OCC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O
CH$IUPAC: InChI=1S/C48H77O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,14-16,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
QVNMBAKBHHJIRP-GKYWKYGOSA-N
SP$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 7.04 min (in paper: 7.1 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$FOCUSED_ION: PRECURSOR_M/Z 843.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6r-0019000000-caff1a1443d974ce728e
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.26 1 [fa(22:6)-H-CO2]- 283.2425759951 62 C21H31-
303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2-
305.24 1 [fa(20:3)-H]- 305.2480553035 -25 C20H33O2-
327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
533.20 1 [lyso_PG(20:3,-)]- 533.2879445855 -164 C26H46O9P-
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
283.26 38.5 234
284.23 22.7 138
303.07 4.4 27
304.07 4.4 27
305.24 164.2 999
306.07 18.0 110
327.04 78.6 478
328.14 23.3 142
464.79 9.6 58
533.20 7.2 44
//
