MassBank Record: UT002141



 Phosphatidylethanolamine 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.75; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002141
RECORD_TITLE: Phosphatidylethanolamine 22:6-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.75; 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$NAME: Phosphatidylethanolamine 22:6-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C49H74NO8P CH$EXACT_MASS: 835.51520 CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O CH$IUPAC: InChI=1S/C49H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,35-38,47H,3-4,9-10,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- CH$LINK: CAS 87879-53-6 SP$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$CHROMATOGRAPHY: RETENTION_TIME 10.03 min (in paper: 9.8 min) AC$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 834.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00b9-0039060100-cd29eb328a440e7faa72 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 523.99 2 [lyso PE(-,22:6)]- 524.2777142502 -548 C27H43NO7P- [lyso PE(22:6,-)]- 524.2777142502 -548 C27H43NO7P- 506.20 2 [lyso PE(-,22:6)-H2O]- 506.2671495639 -132 C27H41NO6P- [lyso PE(22:6,-)-H2O]- 506.2671495639 -132 C27H41NO6P- 327.03 1 [fa(22:6)-H]- 327.2324052393 -618 C22H31O2- 283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 249.18 16.0 16 257.35 6.9 7 283.11 417.0 416 284.23 28.0 28 309.17 7.4 7 327.03 1000.9 999 327.98 78.5 78 506.20 30.1 30 523.99 660.9 660 525.12 75.4 75 752.56 9.2 9 759.71 29.2 29 760.38 69.1 69 784.09 14.3 14 797.22 10.8 11 832.03 10.3 10 //