MassBank Record: UT002630



 Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.98; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002630
RECORD_TITLE: Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.98; 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$NAME: Phosphatidylethanolamine 20:4-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C47H74NO8P CH$EXACT_MASS: 811.51520 CH$SMILES: C(CC=CCC=CCCCCCC)=CCC=CCCC(OCC(OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C47H74NO8P/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/h5,7,11,13-14,16-17,19-20,22-24,27-30,33-36,45H,3-4,6,8-10,12,15,18,21,25-26,31-32,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,16-14-,19-17-,23-20-,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 10.84 min (in paper: 11 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$FOCUSED_ION: PRECURSOR_M/Z 810.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0019020000-efbf3aec411ab2cb977f PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 523.98 1 [lyso PE(-,22:6)]- 524.2777142502 -567 C27H43NO7P- 500.17 1 [lyso PE(20:4,-)]- 500.2777142502 -214 C25H43NO7P- 326.98 1 [fa(22:6)-H]- 327.2324052393 -770 C22H31O2- 303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2- 283.08 1 [fa(22:6)-H-CO2]- 283.2425759951 -573 C21H31- 259.02 1 [fa(20:4)-H-CO2]- 259.2425759951 -858 C19H31- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 246.96 14.5 21 259.02 54.0 79 283.08 69.3 102 303.06 680.0 999 304.12 66.9 98 326.98 226.9 333 500.17 25.1 37 501.00 26.2 38 523.98 91.7 135 525.01 80.4 118 604.51 6.8 10 723.17 6.1 9 //