MassBank Record: UT002155



 Phosphatidylethanolamine alkenyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.81; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002155
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 41.81; Exp: 2
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$NAME: Phosphatidylethanolamine alkenyl 18:0-16:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C39H78NO7P CH$EXACT_MASS: 703.55159 CH$SMILES: NCCOP(OCC(OC(CCCCCCCCCCCCCCC)=O)COC=CCCCCCCCCCCCCCCCC)(O)=O CH$IUPAC: InChI=1S/C39H78NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h31,34,38H,3-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b34-31+ CH$LINK: CAS 134331-98-9 SP$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$CHROMATOGRAPHY: RETENTION_TIME 41.66 min (in paper: 41.8 min) AC$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 702.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a59-0090200000-32a95c65291ea474f35d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.25 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -137 C23H47NO6P- 420.39 1 [lyso PE(alkenyl-18:0,-)-CO2]- 420.3242705123 156 C22H47NO4P- 255.21 1 [fa(16:0)-H]- 255.2324052393 -87 C16H31O2- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 255.21 687.6 999 256.29 29.6 43 282.17 13.6 20 283.17 565.5 822 284.18 84.5 123 318.53 4.8 7 402.66 9.4 14 417.24 11.8 17 418.14 34.3 50 419.37 5.4 8 420.39 15.4 22 436.41 80.0 116 437.27 26.4 38 438.24 14.5 21 445.98 30.3 44 446.62 12.7 18 464.25 72.6 105 593.77 19.5 28 619.62 17.9 26 628.66 11.3 16 //