MassBank Record: UT001299



 Phosphatidylcholine 16:0-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 16.63; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001299
RECORD_TITLE: Phosphatidylcholine 16:0-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 16.63; 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. J Chromatogr A (2010), doi:10.1016/j.chroma.2010.04.034 (in press)

CH$NAME: Phosphatidylcholine 16:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H80NO8P CH$EXACT_MASS: 805.56216 CH$SMILES: C(CCCCCCCC(=O)OCC(COP(OCC[N+1](C)(C)C)([O-1])=O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)CCCCCCC CH$IUPAC: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33- CH$LINK: CAS 83306-24-5 CH$LINK: LIPIDBANK PGP3017 SP$SCIENTIFIC_NAME: Mus musculus SP$NAME: mouse 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 16.67 min (in paper: 16.5 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$FOCUSED_ION: PRECURSOR_M/Z 864.58 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0006-0000000900-59dd2449f4ebecdefac5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 790.78 1 [PC(16:0,22:6)-CH3]- 790.5386799637 305 C45H77NO8P- 480.37 1 [lyso PC(16:0,-)]- 480.3090143786 127 C23H47NO7P- 327.13 1 [fa(22:6)-H]- 327.2324052393 -312 C22H31O2- 283.19 1 [fa(22:6)-H-CO2]- 283.2425759951 -185 C21H31- 255.34 1 [fa(16:0)-H]- 255.2324052393 422 C16H31O2- PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 255.34 82.4 1 283.19 109.3 1 327.13 529.1 7 391.10 52.5 1 480.37 84.2 1 745.29 33.0 1 790.05 77827.1 999 790.78 455.5 6 805.00 489.3 6 //