MassBank Record: UT002860



 Phosphatidylethanolamine 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.65; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002860
RECORD_TITLE: Phosphatidylethanolamine 18:2-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.65; 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$NAME: Phosphatidylethanolamine 18:2-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H74NO8P CH$EXACT_MASS: 763.51520 CH$SMILES: C(CCCCCC)CCCC=CCC=CCCC(OCC(COP(OCCN)(O)=O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,23-26,29-32,41H,3-12,14,16-18,21-22,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,25-23-,26-24-,31-29-,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$SAMPLE: brain
AC$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 13.57 min (in paper: 13.7 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$FOCUSED_ION: PRECURSOR_M/Z 762.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0049300100-8e8c3bc0e9078f9be439 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 481.98 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -594 C25H41NO6P- 476.10 1 [lyso PE(18:2,-)]- 476.2777142502 -372 C23H43NO7P- 303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2- 279.03 1 [fa(18:2)-H]- 279.2324052393 -724 C18H31O2- 259.15 1 [fa(20:4)-H-CO2]- 259.2425759951 -356 C19H31- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 259.15 54.8 181 279.03 126.5 417 280.15 7.1 23 285.30 10.8 36 303.05 303.1 999 304.12 123.1 406 387.22 9.9 33 451.70 8.9 29 474.43 14.0 46 476.10 88.2 291 477.11 7.8 26 481.98 18.8 62 499.79 40.5 133 588.26 7.1 23 687.86 36.6 121 701.87 38.7 128 703.20 6.0 20 742.96 22.5 74 //