MassBank Record: UT003052



 Phosphatidylcholine alkyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.15; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003052
RECORD_TITLE: Phosphatidylcholine alkyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 23.15; Exp: 3
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$NAME: Phosphatidylcholine alkyl 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1-alkyl,2-acylglycerophosphocholines" CH$FORMULA: C44H82NO7P CH$EXACT_MASS: 767.58289 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP([O-1])(=O)OCC[N+1](C)(C)C CH$IUPAC: InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h16,18,22-23,25,27,31,33,43H,6-15,17,19-21,24,26,28-30,32,34-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31- 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 22.96 min (in paper: 23.2 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$FOCUSED_ION: PRECURSOR_M/Z 826.60/752.19 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0uxr-0009500000-0dec5c823f88a418f5b3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.23 1 [lyso PC(alkyl-16:0,-)]- 466.3297498207 -213 C23H49NO6P- 448.18 1 [lyso PC(alkyl-16:0,-)-H2O]- 448.3191851344 -309 C23H47NO5P- 303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2- 259.05 1 [fa(20:4)-H-CO2]- 259.2425759951 -742 C19H31- PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 259.05 30.0 58 303.14 515.0 999 376.74 5.0 10 448.18 36.6 71 466.23 308.1 598 681.43 4.8 9 //