MassBank Record: UT002301



 Phosphatidylcholine 18:0-20:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 34.44; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002301
RECORD_TITLE: Phosphatidylcholine 18:0-20:2; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 34.44; 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$NAME: Phosphatidylcholine 18:0-20:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Diacylglycerophosphocholines CH$FORMULA: C46H88NO8P CH$EXACT_MASS: 813.62476 CH$SMILES: C(CCCCCCCC(=O)OCC(OC(CCC=CCC=CCCCCCCCCCCCC)=O)COP(OCC[N+1](C)(C)C)([O-1])=O)CCCCCCCCC CH$IUPAC: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h27,29,33,35,44H,6-26,28,30-32,34,36-43H2,1-5H3/b29-27-,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 34.33 min (in paper: 34.4 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$FOCUSED_ION: PRECURSOR_M/Z 872.64/798.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0019020000-2ba54822a2e11a0e1306 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.21 1 [lyso PC(18:0,-)]- 508.340314507 -255 C25H51NO7P- 307.12 1 [fa(20:2)-H]- 307.2637053677 -467 C20H35O2- 283.18 1 [fa(18:0)-H]- 283.2637053677 -295 C18H35O2- PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 283.18 18.6 132 288.95 9.5 67 307.12 140.7 999 508.21 35.0 249 //