MassBank Record: UT002188



 Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002188
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 2
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine alkyl 18:0-20:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H88NO7P CH$EXACT_MASS: 761.62984 CH$SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC CH$IUPAC: InChI=1S/C43H88NO7P/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/h42H,3-41,44H2,1-2H3,(H,46,47) CH$LINK: CAS 134490-51-0 197378-72-6 SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.95 min (in paper: 51.8 min) AC$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 760.62 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0009201100-71c19300c14d3196ace0 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.23 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -213 C23H49NO6P- 339.25 1 [fa(22:0)-H]- 339.3263056245 -224 C22H43O2- 311.12 1 [fa(20:0)-H]- 311.2950054961 -561 C20H39O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 256.36 4.7 12 311.12 403.1 999 312.28 24.7 61 339.25 98.6 244 340.14 14.5 36 418.16 9.3 23 439.32 22.2 55 466.23 117.6 291 494.13 6.4 16 500.36 10.9 27 593.77 8.1 20 619.07 18.8 47 641.62 13.3 33 673.20 34.3 85 674.22 15.6 39 677.39 18.4 46 688.26 5.4 13 700.31 58.9 146 700.91 5.8 14 740.69 4.1 10 743.67 11.1 28 761.42 16.2 40 //