MassBank Record: UT001438



 Phosphatidylethanolamine alkenyl 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.17; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001438
RECORD_TITLE: Phosphatidylethanolamine alkenyl 19:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 35.17; 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$NAME: Phosphatidylethanolamine alkenyl 19:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C44H80NO7P CH$EXACT_MASS: 765.56724 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O CH$IUPAC: InChI=1S/C44H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45)41-49-39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,19,21,25,27,31,33,36,39,43H,3-12,14,16-18,20,22-24,26,28-30,32,34-35,37-38,40-42,45H2,1-2H3,(H,47,48)/b15-13-,21-19-,27-25-,33-31-,39-36+ 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 35.23 min (in paper: 35.2 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$FOCUSED_ION: PRECURSOR_M/Z 764.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009400000-df078cc0135cbcab5ae4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.31 1 [lyso PE(alkenyl-19:0,-)]- 478.3297498207 -40 C24H49NO6P- 460.18 1 [lyso PE(alkenyl-19:0,-)-H2O]- 460.3191851344 -301 C24H47NO5P- 303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2- 259.05 1 [fa(20:4)-H-CO2]- 259.2425759951 -742 C19H31- PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 259.05 21.9 81 303.12 268.6 999 304.15 43.7 163 460.18 14.6 54 478.31 116.5 433 479.27 32.0 119 538.07 9.5 35 577.25 9.7 36 680.32 9.0 33 //