MassBank Record: UT001152



 Phosphatidylethanolamine 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.73; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001152
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.73; 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$NAME: Phosphatidylethanolamine 20:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H82NO8P CH$EXACT_MASS: 795.57781 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H82NO8P/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/h14,16,20,22,26,28,32,34,43H,3-13,15,17-19,21,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b16-14-,22-20-,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 35.73 min (in paper: 35.7 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$FOCUSED_ION: PRECURSOR_M/Z 794.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0w29-0009010000-61c49b0b278bd1ba584a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 750.72 1 [PE(20:0,20:4)-H-CO2]- 750.5801508479 186 C44H81NO6P- 508.09 1 [lyso PE(20:0,-)]- 508.340314507 -491 C25H51NO7P- 500.13 1 [lyso PE(-,20:4)]- 500.2777142502 -294 C25H43NO7P- 490.18 1 [lyso PE(20:0,-)-H2O]- 490.3297498207 -304 C25H49NO6P- 482.09 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -366 C25H41NO6P- 311.20 1 [fa(20:0)-H]- 311.2950054961 -304 C20H39O2- 303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2- 259.05 1 [fa(20:4)-H-CO2]- 259.2425759951 -742 C19H31- PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 259.05 484.4 84 260.15 29.8 5 275.23 17.8 3 285.02 11.6 2 301.23 22.6 4 303.07 5769.4 999 304.10 611.1 106 307.28 6.5 1 311.20 3445.6 597 312.26 401.2 69 332.22 29.0 5 439.14 20.1 3 446.62 7.1 1 482.09 92.8 16 482.94 4.7 1 490.18 138.0 24 491.22 10.5 2 500.13 125.3 22 501.39 16.0 3 506.46 17.8 3 508.09 1640.8 284 509.13 401.9 70 706.94 8.2 1 712.65 6.6 1 730.81 101.5 18 733.75 15.6 3 744.08 18.4 3 750.72 17.2 3 758.33 18.1 3 //