MassBank Record: UT003047



 Phosphatidylcholine alkenyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.12; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT003047
RECORD_TITLE: Phosphatidylcholine alkenyl 16:0-20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 21.12; 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$NAME: Phosphatidylcholine alkenyl 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphocholines; 1Z-alkenyl,2-acylglycerophosphocholines" CH$FORMULA: C44H80NO7P CH$EXACT_MASS: 765.56724 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(OCC[N+1](C)(C)C)([O-1])=O)COC=CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C44H80NO7P/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/h16,18,22-23,25,27,31,33,36,39,43H,6-15,17,19-21,24,26,28-30,32,34-35,37-38,40-42H2,1-5H3/b18-16-,23-22-,27-25-,33-31-,39-36+ 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 21.14 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$FOCUSED_ION: PRECURSOR_M/Z 824.58/750.16 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0w29-0019400000-f74037782d5d5ad8a6a7 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.21 1 [lyso PC(alkenyl-16:0,-)]- 464.3140997565 -223 C23H47NO6P- 303.11 1 [fa(20:4)-H]- 303.2324052393 -403 C20H31O2- 259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31- PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 224.03 5.7 10 259.13 67.2 120 285.08 25.0 45 303.11 559.9 999 464.21 302.3 539 //