ACCESSION: MSBNK-Chubu_Univ-UT001957
RECORD_TITLE: Phosphatidylglyceride 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 7.11; 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$NAME: Phosphatidylglyceride 18:2-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₄H₇₅O₁₀P
CH$EXACT_MASS: 794.50979
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCC(O)CO)COC(=O)CCC=CCC=CCCCCCCCCCC)=O
CH$IUPAC: InChI=1S/C44H75O10P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-44(48)54-42(40-53-55(49,50)52-38-41(46)37-45)39-51-43(47)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41-42,45-46H,3-12,14,16-18,21-22,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,25-23-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY YOXNNFKWZGKUBQ-IPVVXUKZSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 7.10 min (in paper: 7.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 793.50
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0fb9-0097010000-862bc5c10c12da7dab71
PK$ANNOTATION: m/z num type mass error(ppm) formula
  258.98 1 [fa(20:4)-H-CO2]- 259.2425759951 -1012 C19H31-
  279.17 1 [fa(18:2)-H]- 279.2324052393 -222 C18H31O2-
  303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2-
  489.34 1 [lyso_PG(18:2,-)-H2O]- 489.261729835 160 C24H42O8P-
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  258.98 9.5 34
  279.17 277.0 999
  280.19 29.9 108
  303.09 246.8 890
  304.48 7.2 26
  437.26 7.8 28
  489.34 8.9 32
  506.92 8.9 32
  508.00 19.6 71
  523.44 6.8 25
  707.27 6.2 22
  773.30 8.7 31
//