MassBank Record: UT002119



 Phosphatidylethanolamine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.70; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002119
RECORD_TITLE: Phosphatidylethanolamine 18:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 27.70; 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$NAME: Phosphatidylethanolamine 18:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H78NO8P CH$EXACT_MASS: 767.54650 CH$SMILES: C(CCCCCC)CCCCCCCCCCC(OCC(COP(O)(=O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)=O CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,19-20,24,26,30,32,41H,3-12,14,16-18,21-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b15-13-,20-19-,26-24-,32-30- 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 27.34 min (in paper: 27.1 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$FOCUSED_ION: PRECURSOR_M/Z 766.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0ue9-0059200000-3231a08fca62e86a9f8e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 500.20 1 [lyso PE(-,20:4)]- 500.2777142502 -154 C25H43NO7P- 482.14 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -263 C25H41NO6P- 480.08 1 [lyso PE(18:0,-)]- 480.3090143786 -476 C23H47NO7P- 462.17 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -277 C23H45NO6P- 303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2- 283.11 1 [fa(18:0)-H]- 283.2637053677 -542 C18H35O2- 259.13 1 [fa(20:4)-H-CO2]- 259.2425759951 -433 C19H31- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 259.13 11770.6 88 260.24 1298.9 10 267.08 398.5 3 283.11 67477.7 502 284.15 3708.8 28 284.99 212.4 2 300.89 68.5 1 303.06 134203.2 999 304.08 10004.5 74 320.32 75.7 1 462.17 1984.8 15 463.27 239.4 2 480.08 37947.3 282 480.96 3671.9 27 482.14 1501.2 11 482.87 134.3 1 499.51 374.6 3 500.20 1955.6 15 500.93 549.0 4 //