ACCESSION: MSBNK-Chubu_Univ-UT001963
RECORD_TITLE: Phosphatidylglyceride 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.36; 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$NAME: Phosphatidylglyceride 22:6-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C50H75O10P
CH$EXACT_MASS: 866.50979
CH$SMILES: C(C=CCC=CCC=CCC=CCC=CCC)C=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O
CH$IUPAC: InChI=1S/C50H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-49(53)57-45-48(46-59-61(55,56)58-44-47(52)43-51)60-50(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,9-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: INCHIKEY
XACKZSRNTPEYBU-GZSOIYOPSA-N
SP$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 5.25 min (in paper: 5.4 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$FOCUSED_ION: PRECURSOR_M/Z 865.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0049010000-c17fdbd53ef67efa22d5
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
327.10 1 [fa(22:6)-H]- 327.2324052393 -404 C22H31O2-
555.05 2 [lyso_PG(-,22:6)]- 555.2722945213 -399 C28H44O9P-
555.05 2 [lyso_PG(22:6,-)]- 555.2722945213 -399 C28H44O9P-
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
281.04 16.9 17
283.07 488.2 477
284.18 39.4 38
309.38 5.5 5
327.10 1022.9 999
328.01 189.1 185
462.95 13.0 13
465.28 15.3 15
480.46 15.0 15
536.96 62.3 61
555.05 184.1 180
556.16 10.2 10
702.17 4.9 5
724.48 23.5 23
780.64 16.4 16
784.88 14.8 14
787.38 9.4 9
815.37 21.1 21
//
