MassBank Record: UT002629



 Phosphatidylethanolamine 20:3-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.87; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002629
RECORD_TITLE: Phosphatidylethanolamine 20:3-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.87; 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$NAME: Phosphatidylethanolamine 20:3-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H76NO8P CH$EXACT_MASS: 789.53085 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16,19-22,25-28,31-34,43H,3-13,15,17-18,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32- 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 14.82 min (in paper: 14.9 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$FOCUSED_ION: PRECURSOR_M/Z 788.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-114i-0019040300-c9fe66b54941f9b6550c PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 502.11 1 [lyso PE(20:3,-)]- 502.2933643144 -364 C25H45NO7P- 305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2- 303.04 1 [fa(20:4)-H]- 303.2324052393 -634 C20H31O2- 258.99 1 [fa(20:4)-H-CO2]- 259.2425759951 -973 C19H31- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 251.17 21.2 58 258.99 18.0 49 259.89 25.7 70 279.31 7.1 19 280.94 30.9 85 303.04 365.3 999 303.90 36.4 100 305.11 131.2 359 306.11 67.7 185 410.21 17.7 48 502.11 58.1 159 503.10 24.2 66 505.19 113.6 311 506.09 54.2 148 507.21 27.4 75 666.38 5.9 16 706.01 7.6 21 714.06 220.5 603 736.07 6.5 18 //