MassBank Record: UT002660



 Phosphatidylethanolamine alkyl 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.62; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002660
RECORD_TITLE: Phosphatidylethanolamine alkyl 20:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.62; Exp: 3
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$NAME: Phosphatidylethanolamine alkyl 20:0-18:2 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H84NO7P CH$EXACT_MASS: 757.59854 CH$SMILES: C(CCCCCCCCCCCCCCOCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCCCCCCCCCC)=O)CCCCC CH$IUPAC: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h24,26,30,32,42H,3-23,25,27-29,31,33-41,44H2,1-2H3,(H,46,47)/b26-24-,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$SAMPLE: liver
AC$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 43.64 min (in paper: 43.6 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$FOCUSED_ION: PRECURSOR_M/Z 756.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090300000-b3368389d2d5748679d1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 476.25 1 [lyso PE(-,18:2)]- 476.2777142502 -57 C23H43NO7P- 279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2- PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 260.89 22.7 15 261.90 17.2 11 279.10 1501.4 999 280.09 244.7 163 390.84 6.3 4 433.19 8.6 6 476.25 73.5 49 477.06 9.9 7 494.15 437.4 291 495.22 109.6 73 516.24 17.5 12 578.26 7.4 5 580.29 4.6 3 658.45 9.1 6 674.13 16.5 11 678.42 5.2 3 685.42 4.0 3 686.49 4.9 3 696.31 17.5 12 708.25 8.6 6 724.38 15.3 10 729.07 5.2 3 756.78 9.7 6 //