MassBank Record: UT002561



 Phosphatidylcholine lyso 20:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 2.46; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002561
RECORD_TITLE: Phosphatidylcholine lyso 20:2; LC-ESI-ITFT; MS2; [M+CH3COO]-; RT: 2.46; 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$NAME: Phosphatidylcholine lyso 20:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines CH$FORMULA: C28H54NO7P CH$EXACT_MASS: 547.36379 CH$SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C28H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)36-27(25-30)26-35-37(32,33)34-24-23-29(2,3)4/h16-17,19-20,27,30H,5-15,18,21-26H2,1-4H3/b17-16-,20-19- 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 2.49 min (in paper: 2.5 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$FOCUSED_ION: PRECURSOR_M/Z 606.38 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0000090000-5a2e8833a6cfb21d0b0c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 532.11 1 [PC(lyso,20:2)-CH3]- 532.340314507 -432 C27H51NO7P- PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 464.20 5.2 11 516.22 14.2 30 518.11 6.3 13 523.80 16.1 34 527.48 13.4 29 531.36 19.0 41 532.11 468.1 999 563.37 19.4 41 //