ACCESSION: MSBNK-Chubu_Univ-UT002208
RECORD_TITLE: Phosphatidylglyceride 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.00; 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$NAME: Phosphatidylglyceride 18:1-20:4
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoglycerols; Diacylglycerophosphoglycerols
CH$FORMULA: C₄₄H₇₇O₁₀P
CH$EXACT_MASS: 796.52544
CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCC(O)CO)=O
CH$IUPAC: InChI=1S/C44H77O10P/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/h13,15,19-20,24,26,29-32,41-42,45-46H,3-12,14,16-18,21-23,25,27-28,33-40H2,1-2H3,(H,49,50)/b15-13-,20-19-,26-24-,31-29-,32-30-
CH$LINK: INCHIKEY ITIOHRDVKOPUBF-MOYSMJPMSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 9.95 min (in paper: 10.1 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 795.52
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-001i-0064011900-c1f8c4ea9cc3e2efba1e
PK$ANNOTATION: m/z num type mass error(ppm) formula
  259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31-
  281.29 1 [fa(18:1)-H]- 281.2480553035 149 C18H33O2-
  303.18 1 [fa(20:4)-H]- 303.2324052393 -172 C20H31O2-
  509.18 1 [lyso_PG(18:1,-)]- 509.2879445855 -211 C24H46O9P-
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  259.07 9.8 91
  281.29 84.3 786
  282.25 9.8 91
  303.18 61.2 570
  304.23 7.4 69
  458.09 13.4 125
  509.18 9.1 85
  561.23 10.5 98
  595.62 10.3 96
  620.37 13.7 128
  666.81 8.1 75
  730.78 107.2 999
  731.62 12.0 112
  735.37 13.1 122
  771.35 4.1 38
//