MassBank Record: UT001124



 Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.82; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001124
RECORD_TITLE: Phosphatidylethanolamine 18:0-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.82; Exp: 1
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$NAME: Phosphatidylethanolamine 18:0-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H78NO8P CH$EXACT_MASS: 743.54650 CH$SMILES: C(CCCCCCCCCCCCCC)CCC(OCC(OC(CCC=CCC=CCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h22,24,28,30,39H,3-21,23,25-27,29,31-38,42H2,1-2H3,(H,45,46)/b24-22-,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 28.65 min (in paper: 28.8 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$FOCUSED_ION: PRECURSOR_M/Z 742.83 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0090100000-a213821c181b9d8694ba PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.11 1 [lyso PE(18:0,-)]- 480.3090143786 -413 C23H47NO7P- 476.05 1 [lyso PE(-,18:2)]- 476.2777142502 -477 C23H43NO7P- 462.16 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -298 C23H45NO6P- 458.00 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 -582 C23H41NO6P- 283.14 1 [fa(18:0)-H]- 283.2637053677 -436 C18H35O2- 279.10 1 [fa(18:2)-H]- 279.2324052393 -473 C18H31O2- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 261.07 769.7 6 265.16 229.4 2 279.10 124326.3 999 280.20 17039.4 137 283.14 47680.6 383 284.08 7008.1 56 307.28 134.0 1 414.92 64.8 1 458.00 594.1 5 458.88 250.0 2 462.16 1638.6 13 463.17 364.5 3 476.05 2132.1 17 477.01 487.8 4 480.11 15815.2 127 481.18 3864.1 31 640.76 55.6 1 //