MassBank Record: UT001073



 Phosphatidylcholine alkyl 16:0-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.08; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001073
RECORD_TITLE: Phosphatidylcholine alkyl 16:0-22:6; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 21.08; 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$NAME: Phosphatidylcholine alkyl 16:0-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines" CH$FORMULA: C46H82NO7P CH$EXACT_MASS: 791.58289 CH$SMILES: C(CCOCC(COP([O-1])(=O)OCC[N+1](C)(C)C)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33- CH$LINK: CAS 133161-97-4 SP$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$MASS_SPECTROMETRY: MS_TYPE MS2 AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.15 min (in paper: 21.1 min) AC$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 850.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0000000900-f680610f5e4b40e2a315 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 776.85 1 [PC(alkyl-16:0,22:6)-CH3]- 776.5594154058 374 C45H79NO7P- 466.52 1 [lyso PC(alkyl-16:0,-)]- 466.3297498207 408 C23H49NO6P- 327.29 1 [fa(22:6)-H]- 327.2324052393 176 C22H31O2- PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 327.29 11.7 8 466.52 8.9 6 517.72 6.0 4 527.08 17.1 11 736.15 26.1 17 755.89 5.5 4 756.73 7.8 5 765.50 8.3 5 768.14 134.6 87 776.15 1538.3 999 776.85 4.9 3 814.70 13.4 9 817.15 15.1 10 //