MassBank Record: UT002886



 Phosphatidylethanolamine alkenyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 50.09; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002886
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 50.09; Exp: 3
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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H86NO7P CH$EXACT_MASS: 759.61419 CH$SMILES: C(CCCCCCCCCC(OC(COC=CCCCCCCCCCCCCCCCC)COP(OCCN)(O)=O)=O)CCCCCCCCC CH$IUPAC: InChI=1S/C43H86NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,38,42H,3-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b38-35+ CH$LINK: CAS 134533-80-5 SP$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$CHROMATOGRAPHY: RETENTION_TIME 50.42 min (in paper: 50.1 min) AC$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 758.61 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0009100000-f792030bcd8418098e38 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 740.65 1 [PE(alkenyl-18:0,20:0)-H-H2O]- 740.5958009121 73 C43H83NO6P- 464.16 2 [lyso PE(-,20:0)-CO2]- 464.3504852628 -409 C24H51NO5P- [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -331 C23H47NO6P- 446.25 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -119 C23H45NO5P- 311.18 1 [fa(20:0)-H]- 311.2950054961 -368 C20H39O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 255.37 7.6 2 268.18 5.4 2 311.18 3403.1 999 312.23 618.2 181 339.28 145.1 43 340.36 8.8 3 403.08 7.7 2 404.24 8.4 2 421.51 4.3 1 436.21 22.1 6 446.25 46.7 14 447.42 21.5 6 464.16 687.5 202 465.23 113.3 33 502.14 12.7 4 594.76 7.1 2 675.29 21.3 6 697.62 11.2 3 740.65 8.2 2 //