MassBank Record: UT001404



 Phosphatidylethanolamine alkenyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.84; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001404
RECORD_TITLE: Phosphatidylethanolamine alkenyl 16:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.84; 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$NAME: Phosphatidylethanolamine alkenyl 16:0-20:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H82NO7P CH$EXACT_MASS: 731.58289 CH$SMILES: C(CCCCCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COC=CCCCCCCCCCCCCCC)CCCCCC CH$IUPAC: InChI=1S/C41H82NO7P/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/h33,36,40H,3-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b36-33+ CH$LINK: CAS 134490-43-0 SP$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$CHROMATOGRAPHY: RETENTION_TIME 45.70 min (in paper: 45.8 min) AC$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 730.57 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0009100000-ef7945326d35cfba24b8 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.42 1 [lyso PE(-,20:0)-CO2]- 464.3504852628 150 C24H51NO5P- 436.14 1 [lyso PE(alkenyl-16:0,-)]- 436.2827996281 -326 C21H43NO6P- 418.06 1 [lyso PE(alkenyl-16:0,-)-H2O]- 418.2722349418 -506 C21H41NO5P- 311.15 1 [fa(20:0)-H]- 311.2950054961 -465 C20H39O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 282.23 15.7 5 283.27 99.1 29 284.30 9.9 3 294.21 20.7 6 311.15 3410.0 999 312.19 303.9 89 375.23 30.1 9 380.95 6.6 2 401.82 6.0 2 410.21 10.0 3 418.06 62.3 18 419.10 34.9 10 421.07 7.3 2 436.14 603.9 177 437.32 71.3 21 464.42 16.0 5 566.62 12.8 4 567.60 6.5 2 624.39 12.1 4 646.73 25.6 7 647.56 12.3 4 648.63 26.9 8 656.41 24.6 7 669.92 18.5 5 694.12 8.4 2 //