MassBank Record: UT002881



 Phosphatidylethanolamine alkenyl 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.49; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002881
RECORD_TITLE: Phosphatidylethanolamine alkenyl 17:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.49; 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$NAME: Phosphatidylethanolamine alkenyl 17:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C42H76NO7P CH$EXACT_MASS: 737.53594 CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC CH$IUPAC: InChI=1S/C42H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43)39-47-37-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h13,15,19-20,23,25,29,31,34,37,41H,3-12,14,16-18,21-22,24,26-28,30,32-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b15-13-,20-19-,25-23-,31-29-,37-34+ 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 26.77 min (in paper: 26.5 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$FOCUSED_ION: PRECURSOR_M/Z 736.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019400000-eddbb54463f4b176749e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 692.55 1 [PE(alkenyl-17:0,20:4)-H-CO2]- 692.5382860332 17 C41H75NO5P- 450.08 1 [lyso PE(alkenyl-17:0,-)]- 450.2984496923 -484 C22H45NO6P- 432.09 1 [lyso PE(alkenyl-17:0,-)-H2O]- 432.287885006 -457 C22H43NO5P- 303.14 1 [fa(20:4)-H]- 303.2324052393 -304 C20H31O2- 259.03 1 [fa(20:4)-H-CO2]- 259.2425759951 -819 C19H31- 253.30 1 [fa(alkenyl-17:0)-H]- 253.2531406814 185 C17H33O- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 253.30 8.9 11 259.03 102.8 129 285.16 10.8 14 303.14 793.8 999 304.08 148.3 187 389.06 27.2 34 426.00 21.4 27 432.09 79.5 100 450.08 330.9 416 451.19 48.1 61 508.28 4.9 6 560.22 11.7 15 652.99 9.2 12 692.55 21.2 27 704.37 18.6 23 716.71 26.5 33 //