MassBank Record: UT002286



 Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002286
RECORD_TITLE: Phosphatidylcholine 16:1-22:6; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 10.94; Exp: 2
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$NAME: Phosphatidylcholine 16:1-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H78NO8P CH$EXACT_MASS: 803.54650 CH$SMILES: C(CCCCC)CCCCCC=CCCC(=O)OCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C46H78NO8P/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/h8,10,14,16,20-21,23-24,27,29,32-35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-31,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,34-32-,35-33- 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$SAMPLE: liver
AC$INSTRUMENT: LC-10ADVPmicro HPLC, Shimadzu; LTQ Orbitrap, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS3 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 10.76 min (in paper: 10.9 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$FOCUSED_ION: PRECURSOR_M/Z 862.56/788.10 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0097300000-52ba482aba5b1ba49a6a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.14 1 [lyso PC(16:1,-)]- 478.2933643144 -320 C23H45NO7P- 460.18 1 [lyso PC(16:1,-)-H2O]- 460.2827996281 -222 C23H43NO6P- 327.11 1 [fa(22:6)-H]- 327.2324052393 -373 C22H31O2- 283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31- 253.14 1 [fa(16:1)-H]- 253.2167551751 -302 C16H29O2- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 253.14 250.0 700 279.87 5.5 15 280.96 8.0 22 283.15 216.4 606 301.37 24.4 68 303.14 35.3 99 327.11 356.8 999 460.18 7.3 20 478.14 183.8 515 504.33 13.3 37 551.99 23.9 67 //