MassBank Record: UT001410



 Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001410
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-22:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H78NO7P CH$EXACT_MASS: 751.55159 CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC CH$IUPAC: InChI=1S/C43H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h17,19,21-22,24,26,30,32,35,38,42H,3-16,18,20,23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b19-17-,22-21-,26-24-,32-30-,38-35+ 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 27.43 min (in paper: 27.4 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$FOCUSED_ION: PRECURSOR_M/Z 750.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009300000-c768cdf91cbf709c96f0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 436.07 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -487 C21H43NO6P- 418.11 1 [lyso PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -387 C21H41NO5P- 331.11 1 [fa(22:4)-H]- 331.2637053677 -463 C22H35O2- 287.24 1 [fa(22:4)-H-CO2]- 287.2738761235 -117 C21H35- 239.20 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -156 C16H31O- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 233.06 138.9 4 239.20 95.0 3 259.41 13.8 1 287.24 1585.3 46 288.12 139.1 4 296.27 40.9 1 305.15 325.0 10 313.19 162.6 5 313.85 62.0 2 315.48 32.8 1 329.12 152.1 4 331.11 34134.2 999 332.18 2209.6 65 375.05 46.1 1 418.11 1641.3 48 419.13 125.5 4 436.07 9918.0 290 437.24 729.9 21 462.04 189.1 6 //