MassBank Record: UT001889



 Phosphatidylethanolamine 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.71; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001889
RECORD_TITLE: Phosphatidylethanolamine 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 37.71; 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$NAME: Phosphatidylethanolamine 20:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H82NO8P CH$EXACT_MASS: 771.57781 CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC CH$IUPAC: InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h24,26,30,32,41H,3-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b26-24-,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$SAMPLE: liver
AC$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 37.57 min (in paper: 37.7 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$FOCUSED_ION: PRECURSOR_M/Z 770.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0094010000-79e575cf7d31e7a1a475 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.15 1 [lyso PE(20:0,-)]- 508.340314507 -373 C25H51NO7P- 490.14 1 [lyso PE(20:0,-)-H2O]- 490.3297498207 -386 C25H49NO6P- 458.11 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -342 C23H41NO6P- 311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2- 279.06 1 [fa(18:2)-H]- 279.2324052393 -616 C18H31O2- PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 258.90 8.1 2 261.35 4.7 1 279.06 5075.3 999 280.08 394.5 78 293.63 10.6 2 307.25 26.9 5 311.17 2329.0 458 312.23 249.2 49 399.22 17.4 3 414.71 28.0 6 447.06 13.4 3 458.11 56.1 11 475.90 42.8 8 477.51 7.0 1 488.03 4.7 1 490.14 67.3 13 491.11 51.7 10 495.65 11.5 2 508.15 880.5 173 509.13 103.5 20 564.61 4.7 1 //