MassBank Record: UT002677



 Phosphatidylethanolamine lyso alkenyl 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 4.68; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002677
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 4.68; 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$NAME: Phosphatidylethanolamine lyso alkenyl 18:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines CH$FORMULA: C23H48NO6P CH$EXACT_MASS: 465.32192 CH$SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C23H48NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ 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 4.66 min (in paper: 5.2 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$FOCUSED_ION: PRECURSOR_M/Z 464.31 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0002-0910300000-ff47856ca21606b178f3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 267.07 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -743 C18H35O- 195.90 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -700 C5H11NO5P- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 139.95 25.0 66 166.14 6.3 17 195.90 380.9 999 235.94 4.6 12 267.07 39.9 105 268.19 9.2 24 283.22 22.3 58 364.92 8.0 21 375.52 14.3 38 383.00 13.7 36 391.54 6.3 17 403.19 122.6 322 404.03 13.7 36 418.00 9.4 25 421.34 3.5 9 //