MassBank Record: UT001161



 Phosphatidylethanolamine alkenyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.33; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001161
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 22.33; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H74NO7P CH$EXACT_MASS: 723.52029 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C41H74NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,33,36,40H,3-12,14,16-18,21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28-,36-33+ 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$SAMPLE: liver
AC$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 22.42 min (in paper: 22.3 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$FOCUSED_ION: PRECURSOR_M/Z 722.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009300000-041a7d6ff011a3a9ad4e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 482.27 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 6 C25H41NO6P- 436.07 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -487 C21H43NO6P- 418.18 1 [lyso PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -220 C21H41NO5P- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 259.16 1 [fa(20:4)-H-CO2]- 259.2425759951 -318 C19H31- 239.21 1 [fa(alkenyl-16:0)-H]- 239.2374906172 -114 C16H31O- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 205.13 37.1 4 239.21 11.3 1 255.26 24.2 2 256.06 29.5 3 259.16 758.9 75 260.20 37.8 4 275.17 5.1 1 283.19 6.8 1 286.26 40.0 4 301.16 26.1 3 303.04 10058.0 999 304.09 361.7 36 375.21 61.2 6 376.10 14.1 1 416.89 9.8 1 418.18 728.7 72 418.98 14.9 1 436.07 3711.0 369 437.16 119.4 12 482.27 18.1 2 493.12 5.6 1 663.02 11.9 1 //