MassBank Record: UT002150



 Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002150
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.59; Exp: 2
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 27.57 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-0009200000-b798b40970a002d2bfdf PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 436.13 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -349 C21H43NO6P- 418.21 1 [lyso PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -148 C21H41NO5P- 331.09 1 [fa(22:4)-H]- 331.2637053677 -523 C22H35O2- 287.06 1 [fa(22:4)-H-CO2]- 287.2738761235 -744 C21H35- 239.20 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -156 C16H31O- PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 233.18 333.6 11 234.29 14.2 1 239.20 39.4 1 245.15 19.0 1 247.08 36.6 1 259.20 28.3 1 261.16 12.9 1 274.69 9.9 1 283.38 23.3 1 287.06 1162.2 39 287.72 47.0 2 305.20 337.5 11 306.38 23.2 1 313.47 43.9 1 315.20 12.2 1 329.21 89.2 3 331.09 29927.7 999 332.17 1755.6 59 375.21 146.1 5 417.61 81.8 3 418.21 943.9 32 419.33 163.2 5 436.13 7480.6 250 437.14 372.1 12 443.81 20.9 1 462.22 70.8 2 463.16 26.6 1 463.89 24.1 1 689.80 8.9 1 //