ACCESSION: MSBNK-Chubu_Univ-UT002210
RECORD_TITLE: Phosphatidylglyceride 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 6.47; 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$NAME: Phosphatidylglyceride 18:2-22:6
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C46H75O10P
CH$EXACT_MASS: 818.50979
CH$SMILES: C(=CCC=CCCC(OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(OCC(CO)O)(O)=O)=O)CCCCCCCCCC
CH$IUPAC: InChI=1S/C46H75O10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(50)56-44(42-55-57(51,52)54-40-43(48)39-47)41-53-45(49)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25-28,31-34,43-44,47-48H,3-4,6,8-10,12,14-16,18,20,23-24,29-30,35-42H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,22-21-,27-25-,28-26-,33-31-,34-32-
CH$LINK: INCHIKEY
QVDNNCVPBKNHNS-XPMHQQHXSA-N
SP$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 6.41 min (in paper: 6.4 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$FOCUSED_ION: PRECURSOR_M/Z 817.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0094120300-69f44adda8e2bc04cd63
PK$ANNOTATION: m/z num type mass error(ppm) formula
279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2-
283.25 1 [fa(22:6)-H-CO2]- 283.2425759951 26 C21H31-
326.98 1 [fa(22:6)-H]- 327.2324052393 -770 C22H31O2-
463.19 1 [lyso_PG(18:2,-)-CO2]- 463.2824652771 -199 C23H44O7P-
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
279.08 108.8 999
280.20 7.9 73
281.06 5.6 51
283.25 41.6 382
326.98 59.5 546
328.24 18.5 170
408.69 7.3 67
463.19 23.1 212
506.83 9.6 88
531.67 15.8 145
556.27 11.9 109
694.48 6.8 62
743.09 9.0 83
743.75 5.6 51
756.95 15.2 140
765.38 13.0 119
774.31 5.6 51
784.90 14.6 134
785.73 8.6 79
//
