ACCESSION: MSBNK-Chubu_Univ-UT001301
RECORD_TITLE: Phosphatidylcholine 16:1-18:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 13.36; 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$NAME: Phosphatidylcholine 16:1-18:2
CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines
CH$FORMULA: C₄₂H₇₈NO₈P
CH$EXACT_MASS: 755.54650
CH$SMILES: C(COP(OCC(COC(=O)CCC=CCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC)([O-1])=O)[N+1](C)(C)C
CH$IUPAC: InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h23,25,28-31,40H,6-22,24,26-27,32-39H2,1-5H3/b25-23-,30-28-,31-29-
CH$LINK: INCHIKEY XSSJXFBQZLYYFK-TVGXXSNYSA-N
SP$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$CHROMATOGRAPHY: RETENTION_TIME 13.22 min (in paper: 13.3 min)
AC$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$FOCUSED_ION: PRECURSOR_M/Z 814.57
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0

PK$SPLASH: splash10-0006-0014010900-fd963ede342aa60b42e8
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  282.95 72.5 133
  284.30 24.6 45
  305.10 65.9 121
  306.12 92.9 171
  327.12 51.3 94
  328.13 38.2 70
  329.08 37.9 70
  415.16 5.1 9
  425.64 10.2 19
  484.34 14.0 26
  502.11 35.9 66
  503.12 8.5 16
  524.21 15.6 29
  532.05 6.9 13
  540.41 14.7 27
  683.86 13.0 24
  723.16 19.3 35
  732.16 16.3 30
  740.07 544.3 999
//