MassBank Record: UT002624



 Phosphatidylethanolamine 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.73; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002624
RECORD_TITLE: Phosphatidylethanolamine 20:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.73; 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$NAME: Phosphatidylethanolamine 20:0-20:4 CH$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 35.81 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: splash10-0w29-0009010000-6bff1b0b98085c440ed6 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 508.11 1 [lyso PE(20:0,-)]- 508.340314507 -452 C25H51NO7P- 500.00 1 [lyso PE(-,20:4)]- 500.2777142502 -554 C25H43NO7P- 490.19 1 [lyso PE(20:0,-)-H2O]- 490.3297498207 -284 C25H49NO6P- 311.17 1 [fa(20:0)-H]- 311.2950054961 -401 C20H39O2- 303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2- 259.17 1 [fa(20:4)-H-CO2]- 259.2425759951 -279 C19H31- PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 231.03 4.4 1 247.19 12.4 2 259.17 526.1 91 260.15 6.4 1 282.98 17.2 3 285.32 58.7 10 303.09 5790.5 999 304.19 638.6 110 311.17 3447.4 595 312.24 355.5 61 332.35 9.5 2 481.95 17.1 3 483.23 21.0 4 490.19 68.6 12 500.00 165.3 29 508.11 1665.6 287 509.04 215.4 37 524.13 16.8 3 706.86 6.8 1 711.48 9.2 2 712.29 19.6 3 720.65 12.0 2 730.83 111.0 19 742.32 12.1 2 //