ACCESSION: MSBNK-Chubu_Univ-UT002692
RECORD_TITLE: Phosphatidylglyceride 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 5.91; 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$NAME: Phosphatidylglyceride 20:4-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C48H75O10P
CH$EXACT_MASS: 842.50979
CH$SMILES: OCC(COP(OCC(COC(CCC=CCC=CCC=CCC=CCCCCCC)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)(O)=O)O
CH$IUPAC: InChI=1S/C48H75O10P/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/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45-46,49-50H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,23-20-,24-22-,29-27-,30-28-,35-33-,36-34-
CH$LINK: INCHIKEY
WAHLPBOVXFIGAP-YARNEYDXSA-N
SP$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 5.87 min (in paper: 5.9 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$FOCUSED_ION: PRECURSOR_M/Z 841.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ufr-0029010000-dd5ef49dbae7b91a37c8
PK$ANNOTATION: m/z num type mass error(ppm) formula
283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31-
303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2-
327.05 1 [fa(22:6)-H]- 327.2324052393 -556 C22H31O2-
513.11 1 [lyso_PG(20:4,-)-H2O]- 513.261729835 -295 C26H42O8P-
537.05 1 [lyso_PG(-,22:6)-H2O]- 537.261729835 -393 C28H42O8P-
555.13 1 [lyso_PG(-,22:6)]- 555.2722945213 -255 C28H44O9P-
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
259.56 29.4 112
260.53 12.9 49
283.07 119.2 456
303.04 261.2 999
304.13 55.0 210
327.05 232.1 888
328.18 5.6 21
513.11 5.0 19
530.88 22.9 88
537.05 26.4 101
555.13 16.9 65
556.00 13.3 51
703.96 14.0 54
//
