MassBank Record: UT002889



 Phosphatidylethanolamine alkenyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.78; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002889
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 30.78; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H78NO7P CH$EXACT_MASS: 751.55159 CH$SMILES: NCCOP(O)(=O)OCC(COC=CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC CH$IUPAC: InChI=1S/C43H78NO7P/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/h13,15,19,21,24,26,30,32,35,38,42H,3-12,14,16-18,20,22-23,25,27-29,31,33-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b15-13-,21-19-,26-24-,32-30-,38-35+ 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 30.94 min (in paper: 30.5 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$FOCUSED_ION: PRECURSOR_M/Z 750.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0009400000-d7fb911b4594c2d97fe4 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 482.15 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -242 C25H41NO6P- 464.21 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -223 C23H47NO6P- 446.16 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -321 C23H45NO5P- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 267.38 1 [fa(alkenyl-18:0)-H]- 267.2687907456 416 C18H35O- 259.07 1 [fa(20:4)-H-CO2]- 259.2425759951 -665 C19H31- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 216.89 88.3 1 259.07 6022.3 70 259.84 424.6 5 260.44 215.4 3 267.38 176.6 2 282.96 217.3 3 284.49 678.0 8 285.28 298.5 3 286.23 128.0 1 287.29 51.9 1 301.17 355.6 4 303.04 85544.0 999 304.05 6275.5 73 304.66 213.1 2 331.20 75.4 1 404.04 111.8 1 436.27 61.1 1 439.15 182.7 2 445.53 120.4 1 446.16 4656.5 54 447.21 310.5 4 464.21 33317.3 389 465.36 2897.7 34 482.15 249.2 3 595.90 117.8 1 //