MassBank Record: UT001608



 Phosphatidylcholine lyso 20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 1.85; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001608
RECORD_TITLE: Phosphatidylcholine lyso 20:4; LC-ESI-ITFT; MS3; [M+CH3COO]-/[M-CH3]-; RT: 1.85; Exp: 1
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$NAME: Phosphatidylcholine lyso 20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphocholines; Monoacylglycerophosphocholines CH$FORMULA: C28H50NO7P CH$EXACT_MASS: 543.33249 CH$SMILES: C(C(OC(CO)COP([O-1])(=O)OCC[N+1](C)(C)C)=O)CC=CCC=CCC=CCC=CCCCCCC CH$IUPAC: InChI=1S/C28H50NO7P/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/h10-11,13-14,16-17,19-20,27,30H,5-9,12,15,18,21-26H2,1-4H3/b11-10-,14-13-,17-16-,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 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 1.83 min (in paper: 1.9 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$FOCUSED_ION: PRECURSOR_M/Z 602.35/527.99 MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-/[M-CH3]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019000000-20de2e9ce5335d7213d3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2- 259.17 1 [fa(20:4)-H-CO2]- 259.2425759951 -279 C19H31- 242.05 1 [lyso PC(lyso,-)]- 242.0793487935 -120 C7H17NO6P- 223.94 1 [lyso PC(lyso,-)-H2O]- 224.0687841072 -574 C7H15NO5P- PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 168.06 39.7 4 177.27 7.8 1 205.12 123.9 14 223.94 18.6 2 242.05 317.1 36 259.17 692.8 78 283.44 47.0 5 284.46 7.7 1 285.21 56.0 6 303.14 8866.4 999 456.82 5.0 1 //