MassBank Record: UT002656



 Phosphatidylethanolamine alkyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.34; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002656
RECORD_TITLE: Phosphatidylethanolamine alkyl 16:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.34; 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$NAME: Phosphatidylethanolamine alkyl 16:0-20:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C41H76NO7P CH$EXACT_MASS: 725.53594 CH$SMILES: C(OP(O)(=O)OCCN)C(COCCCCCCCCCCCCCCCC)OC(CCC=CCC=CCC=CCC=CCCCCCC)=O CH$IUPAC: InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h13,15,19-20,22,24,28,30,40H,3-12,14,16-18,21,23,25-27,29,31-39,42H2,1-2H3,(H,44,45)/b15-13-,20-19-,24-22-,30-28- 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 24.22 min (in paper: 24.3 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$FOCUSED_ION: PRECURSOR_M/Z 724.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udr-0019700000-20f4cde4441bb8b1f92c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 438.05 1 [lyso PE(alkyl-16:0,-)]- 438.2984496923 -566 C21H45NO6P- 420.23 1 [lyso PE(alkyl-16:0,-)-H2O]- 420.287885006 -137 C21H43NO5P- 303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2- 258.97 1 [fa(20:4)-H-CO2]- 259.2425759951 -1050 C19H31- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 231.05 6.4 16 258.97 35.1 87 281.27 10.3 26 283.16 14.3 35 303.09 403.5 999 303.72 8.7 22 305.04 7.6 19 419.15 10.9 27 420.23 28.1 70 438.05 260.1 644 439.10 32.4 80 703.67 11.2 28 //