MassBank Record: UT002167



 Phosphatidylethanolamine alkenyl 18:0-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.29; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002167
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-24:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 42.29; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-24:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C47H86NO7P CH$EXACT_MASS: 807.61419 CH$SMILES: C(CCCCCCCCCCCCCCC)C=COCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(OCCN)(O)=O CH$IUPAC: InChI=1S/C47H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h21-22,24-25,28,30,34,36,39,42,46H,3-20,23,26-27,29,31-33,35,37-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b22-21-,25-24-,30-28-,36-34-,42-39+ 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 42.22 min (in paper: 42.3 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$FOCUSED_ION: PRECURSOR_M/Z 806.60 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0009200100-b781b52544b80fea56c3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.24 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -159 C23H47NO6P- 359.14 1 [fa(24:4)-H]- 359.2950054961 -430 C24H39O2- 315.05 1 [fa(24:4)-H-CO2]- 315.3051762519 -808 C23H39- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 275.48 11.5 9 310.86 4.7 4 315.05 11.5 9 356.96 5.9 5 359.14 1298.0 999 360.27 185.6 143 366.09 11.1 9 445.93 34.2 26 447.28 30.9 24 457.35 17.8 14 458.23 8.7 7 464.24 269.8 208 465.15 22.5 17 505.62 8.2 6 540.29 11.5 9 667.09 4.7 4 732.09 235.5 181 746.38 6.4 5 747.11 7.6 6 773.64 9.5 7 //