MassBank Record: UT002628



 Phosphatidylethanolamine 20:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002628
RECORD_TITLE: Phosphatidylethanolamine 20:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 17.51; 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$NAME: Phosphatidylethanolamine 20:2-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C47H78NO8P CH$EXACT_MASS: 815.54650 CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C47H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22,24,27-30,33-36,45H,3-4,6,8-10,12,14-16,18,20-21,23,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,24-22-,29-27-,30-28-,35-33-,36-34- 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 17.53 min (in paper: 17.5 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$FOCUSED_ION: PRECURSOR_M/Z 814.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a6r-0019020100-9a11857966bce6136a1c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 504.08 1 [lyso PE(20:2,-)]- 504.3090143786 -453 C25H47NO7P- 486.29 1 [lyso PE(20:2,-)-H2O]- 486.2984496923 -16 C25H45NO6P- 327.20 1 [fa(22:6)-H]- 327.2324052393 -98 C22H31O2- 307.09 1 [fa(20:2)-H]- 307.2637053677 -564 C20H35O2- 283.05 1 [fa(22:6)-H-CO2]- 283.2425759951 -679 C21H31- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 283.05 83.6 259 307.09 322.3 999 308.08 69.8 216 309.30 17.7 55 327.20 235.9 731 328.10 46.1 143 379.01 9.2 29 486.29 9.2 29 504.08 138.5 429 505.21 15.5 48 507.09 4.7 15 570.70 9.8 30 652.74 22.9 71 740.13 149.4 463 //