MassBank Record: UT001743



 Phosphatidylcholine 15:0-20:4; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 15.09; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001743
RECORD_TITLE: Phosphatidylcholine 15:0-20:4; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 15.09; 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$NAME: Phosphatidylcholine 15:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C43H78NO8P CH$EXACT_MASS: 767.54650 CH$SMILES: C(COP([O-1])(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC)[N+1](C)(C)C CH$IUPAC: InChI=1S/C43H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44(3,4)5)39-49-42(45)35-33-31-29-27-25-19-17-15-13-11-9-7-2/h16,18,21-22,24,26,30,32,41H,6-15,17,19-20,23,25,27-29,31,33-40H2,1-5H3/b18-16-,22-21-,26-24-,32-30- 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 14.88 min (in paper: 15.1 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$FOCUSED_ION: PRECURSOR_M/Z 826.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0000000900-7077ea5f66d448177ffb PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.17 1 [lyso PC(15:0,-)]- 466.2933643144 -264 C22H45NO7P- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 438.51 14.7 12 466.17 3.9 3 542.15 15.7 13 702.73 9.4 8 752.17 1208.5 999 753.13 43.1 36 764.12 43.1 36 764.97 55.6 46 766.17 103.9 86 767.06 8.5 7 776.03 5.7 5 827.97 14.8 12 //