ACCESSION: MSBNK-Chubu_Univ-UT001962
RECORD_TITLE: Phosphatidylglyceride 22:6-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.06; 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$NAME: Phosphatidylglyceride 22:6-22:5
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C50H77O10P
CH$EXACT_MASS: 868.52544
CH$SMILES: C(C=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCC(O)CO)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCC
CH$IUPAC: InChI=1S/C50H77O10P/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/h5,7,11-14,17-20,23-26,29-32,35-38,47-48,51-52H,3-4,6,8-10,15-16,21-22,27-28,33-34,39-46H2,1-2H3,(H,55,56)/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-
CH$LINK: INCHIKEY
XHLZURIDNJOINR-WBRRUXEESA-N
SP$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 6.95 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$FOCUSED_ION: PRECURSOR_M/Z 867.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0019000010-5c62376f99e64e349975
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.04 1 [fa(22:6)-H-CO2]- 283.2425759951 -714 C21H31-
285.04 1 [fa(22:5)-H-CO2]- 285.2582260593 -764 C21H33-
327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2-
329.11 1 [fa(22:5)-H]- 329.2480553035 -418 C22H33O2-
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
283.04 22.4 212
285.04 23.1 218
327.04 95.1 898
329.11 105.8 999
330.02 6.7 63
825.52 7.2 68
849.84 17.0 161
//
