MassBank Record: UT001156



 Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.98; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001156
RECORD_TITLE: Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.98; 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$NAME: Phosphatidylethanolamine 20:4-22:6 CH$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 10.83 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-0019120000-4b838e68117d4665a799 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.12 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -290 C27H41NO6P- 499.99 1 [lyso PE(20:4,-)]- 500.2777142502 -574 C25H43NO7P- 327.18 1 [fa(22:6)-H]- 327.2324052393 -159 C22H31O2- 303.12 1 [fa(20:4)-H]- 303.2324052393 -370 C20H31O2- 283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31- 259.34 1 [fa(20:4)-H-CO2]- 259.2425759951 376 C19H31- PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 259.34 32.8 62 283.13 65.4 124 303.12 527.1 999 304.10 50.4 96 327.18 141.2 268 420.20 5.4 10 427.33 6.6 13 476.28 8.8 17 497.56 26.2 50 499.99 91.0 172 506.12 49.0 93 523.92 89.1 169 525.16 12.7 24 554.10 22.8 43 //