MassBank Record: UT002865



 Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.94; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002865
RECORD_TITLE: Phosphatidylethanolamine 20:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 10.94; 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$SAMPLE: brain
AC$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 10.86 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-0019030200-669ba4dfccbe4ebc38aa PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 524.08 1 [lyso PE(-,22:6)]- 524.2777142502 -376 C27H43NO7P- 506.16 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -211 C27H41NO6P- 500.03 1 [lyso PE(20:4,-)]- 500.2777142502 -494 C25H43NO7P- 327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2- 303.09 1 [fa(20:4)-H]- 303.2324052393 -469 C20H31O2- 283.07 1 [fa(22:6)-H-CO2]- 283.2425759951 -608 C21H31- 259.26 1 [fa(20:4)-H-CO2]- 259.2425759951 67 C19H31- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 259.26 20.5 69 283.07 60.1 202 303.09 297.7 999 304.21 28.3 95 327.08 135.1 453 328.21 34.4 115 376.22 6.6 22 419.10 11.3 38 500.03 85.4 287 506.16 13.1 44 524.08 63.0 211 525.13 6.7 22 634.64 21.4 72 708.64 14.0 47 723.07 58.2 195 724.18 15.9 53 757.75 19.9 67 760.07 51.6 173 760.77 6.0 20 809.96 6.6 22 //