MassBank Record: UT001151



 Phosphatidylethanolamine 20:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.26; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001151
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:3; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.26; 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$NAME: Phosphatidylethanolamine 20:0-20:3 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H84NO8P CH$EXACT_MASS: 797.59346 CH$SMILES: C(COP(OCCN)(O)=O)(COC(CCCCCCCCCCCCCCCCCCC)=O)OC(=O)CCC=CCC=CCC=CCCCCCCCCC CH$IUPAC: InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h20,22,26,28,32,34,43H,3-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b22-20-,28-26-,34-32- 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 38.92 min (in paper: 39.3 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$FOCUSED_ION: PRECURSOR_M/Z 796.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009000000-439b067a027a1be6e9dc PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.13 1 [lyso PE(20:0,-)]- 508.340314507 -413 C25H51NO7P- 490.44 1 [lyso PE(20:0,-)-H2O]- 490.3297498207 225 C25H49NO6P- 311.04 1 [fa(20:0)-H]- 311.2950054961 -818 C20H39O2- 305.07 1 [fa(20:3)-H]- 305.2480553035 -582 C20H33O2- 261.29 1 [fa(20:3)-H-CO2]- 261.2582260593 122 C19H33- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 261.29 7.4 23 305.07 326.6 999 306.14 12.9 39 311.04 106.7 326 312.17 26.6 81 342.29 13.0 40 490.44 15.9 49 508.13 52.4 160 616.13 18.4 56 620.15 7.1 22 631.47 11.9 36 632.51 7.4 23 //