MassBank Record: UT001417



 Phosphatidylethanolamine alkenyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.89; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001417
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.89; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-18:2 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H78NO7P CH$EXACT_MASS: 727.55159 CH$SMILES: C(CCC=COCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)CCCCCCCCCCCCC CH$IUPAC: InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,33,36,40H,3-21,23,25-27,29,31-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b24-22-,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$SAMPLE: brain
AC$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 32.86 min (in paper: 41.7 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$FOCUSED_ION: PRECURSOR_M/Z 726.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-05a5bbba26dcc1ce2bfa PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.25 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -137 C23H47NO6P- 446.28 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -52 C23H45NO5P- 279.07 1 [fa(18:2)-H]- 279.2324052393 -581 C18H31O2- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 233.40 6.4 2 255.14 14.8 4 279.07 3428.6 999 280.16 284.7 83 281.21 263.3 77 282.29 21.1 6 307.21 198.7 58 375.25 6.3 2 403.30 18.2 5 418.24 26.3 8 436.11 30.0 9 444.13 13.1 4 446.28 120.4 35 447.38 18.0 5 462.00 33.5 10 464.25 538.0 157 465.22 72.2 21 664.33 11.4 3 666.04 14.2 4 681.60 13.6 4 //