MassBank Record: UT001361



 Phosphatidylethanolamine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.37; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001361
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.37; 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$NAME: Phosphatidylethanolamine 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H74NO8P CH$EXACT_MASS: 739.51520 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h13,15,18-19,22,24,28,30,39H,3-12,14,16-17,20-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,30-28- 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 19.23 min (in paper: 19.3 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$FOCUSED_ION: PRECURSOR_M/Z 738.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0039200000-d3c8e93b4fd221056f95 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 499.98 1 [lyso PE(-,20:4)]- 500.2777142502 -594 C25H43NO7P- 482.11 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -325 C25H41NO6P- 452.02 1 [lyso PE(16:0,-)]- 452.2777142502 -569 C21H43NO7P- 434.36 1 [lyso PE(16:0,-)-H2O]- 434.2671495639 214 C21H41NO6P- 303.01 1 [fa(20:4)-H]- 303.2324052393 -732 C20H31O2- 259.17 1 [fa(20:4)-H-CO2]- 259.2425759951 -279 C19H31- 255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 219.01 82.7 1 225.05 75.6 1 230.82 33.5 1 255.09 18963.0 313 256.15 432.8 7 259.17 5092.6 84 260.27 81.0 1 267.17 124.8 2 283.37 47.7 1 285.26 72.2 1 303.01 60556.8 999 304.03 2599.0 43 378.05 75.5 1 392.25 51.1 1 409.10 124.9 2 433.72 462.5 8 434.36 574.3 9 435.09 132.0 2 452.02 11045.2 182 453.08 733.6 12 482.11 358.2 6 499.98 1399.8 23 501.05 130.0 2 //