MassBank Record: UT002885



 Phosphatidylethanolamine alkenyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.89; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002885
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 32.89; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-18:2 CH$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 32.89 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-0090200000-60da74c6658a7aa75c1c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 464.19 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -266 C23H47NO6P- 458.05 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -473 C23H41NO6P- 446.19 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -253 C23H45NO5P- 279.04 1 [fa(18:2)-H]- 279.2324052393 -688 C18H31O2- PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 261.02 4.1 1 279.04 3366.7 999 280.12 387.7 115 281.07 200.9 60 282.03 14.5 4 283.26 12.0 4 307.17 232.6 69 308.21 46.3 14 309.27 8.1 2 362.84 14.7 4 371.01 8.9 3 403.39 16.5 5 419.13 8.6 3 435.96 25.2 7 444.10 9.8 3 445.49 20.5 6 446.19 105.5 31 458.05 19.9 6 462.22 62.0 18 464.19 612.0 182 465.07 70.3 21 //