ACCESSION: MSBNK-Chubu_Univ-UT001056
RECORD_TITLE: Phosphatidylcholine 18:4-18:2 / 18:3-18:3; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 8.55; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2011.08.03)
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$NAME: Phosphatidylcholine 18:4-18:2 / 18:3-18:3
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₈₈H₁₅₂N₂O₁₆P₂
CH$EXACT_MASS: 1555.06171
CH$SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\CCCC)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCC/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\CCCCCCC
CH$IUPAC: InChI=1S/2C44H76NO8P/c2*1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,30-33,42H,6-17,22-23,28-29,34-41H2,1-5H3;12,14,18,20,24-27,30-33,42H,6-11,13,15-17,19,21-23,28-29,34-41H2,1-5H3/b20-18-,21-19-,26-24-,27-25-,32-30-,33-31-;14-12-,20-18-,26-24-,27-25-,32-30-,33-31-
CH$LINK: INCHIKEY ITARWCGVFBXBLA-KNNCWTNFSA-N
CH$LINK: PUBCHEM CID:134739299
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$CHROMATOGRAPHY: RETENTION_TIME 8.41 min (in paper: 8.41(8.55) min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 836.54
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-03di-0000000900-6d74fa9ed546d592e16b
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  301.08 23.0 46
  388.59 9.5 19
  748.20 7.7 15
  751.24 19.3 38
  762.05 500.8 999
//