MassBank Record: UT002927



 Phosphatidylethanolamine lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.97; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002927
RECORD_TITLE: Phosphatidylethanolamine lyso 20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 1.97; 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$NAME: Phosphatidylethanolamine lyso 20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C25H44NO7P CH$EXACT_MASS: 501.28554 CH$SMILES: CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C25H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)33-24(22-27)23-32-34(29,30)31-21-20-26/h7-8,10-11,13-14,16-17,24,27H,2-6,9,12,15,18-23,26H2,1H3,(H,29,30)/b8-7-,11-10-,14-13-,17-16- 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$SAMPLE: brain
AC$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 1.91 min (in paper: 2 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$FOCUSED_ION: PRECURSOR_M/Z 500.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009000000-0264103659a910ab22b8 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 456.36 1 [PE(lyso,20:4)-H-CO2]- 456.287885006 158 C24H43NO5P- 302.99 1 [fa(20:4)-H]- 303.2324052393 -798 C20H31O2- 259.09 1 [fa(20:4)-H-CO2]- 259.2425759951 -588 C19H31- 213.86 1 [lyso PE(lyso,-)]- 214.0480486651 -878 C5H13NO6P- 195.85 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -955 C5H11NO5P- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 152.89 29.0 3 173.00 9.0 1 191.13 5.4 1 195.85 60.6 6 204.88 53.3 5 213.86 303.2 29 259.09 476.2 46 285.09 26.5 3 300.82 31.0 3 302.99 10318.9 999 304.05 79.3 8 358.61 88.3 9 379.00 9.4 1 402.97 16.4 2 422.07 12.6 1 426.13 20.6 2 456.36 4.8 1 486.02 7.1 1 501.55 4.3 1 //