MassBank Record: UT001836



 Phosphatidylethanolamine 15:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.81; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001836
RECORD_TITLE: Phosphatidylethanolamine 15:0-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 15.81; Exp: 2
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$NAME: Phosphatidylethanolamine 15:0-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C40H72NO8P CH$EXACT_MASS: 725.49955 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(=O)CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h13,15,18-19,21,23,27,29,38H,3-12,14,16-17,20,22,24-26,28,30-37,41H2,1-2H3,(H,44,45)/b15-13-,19-18-,23-21-,29-27- 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 15.80 min (in paper: 15.8 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$FOCUSED_ION: PRECURSOR_M/Z 724.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0029200000-e5b9be6fafa085f3ecde PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 482.17 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -200 C25H41NO6P- 438.09 1 [lyso PE(15:0,-)]- 438.262064186 -392 C20H41NO7P- 303.06 1 [fa(20:4)-H]- 303.2324052393 -568 C20H31O2- 259.20 1 [fa(20:4)-H-CO2]- 259.2425759951 -163 C19H31- 240.99 1 [fa(15:0)-H]- 241.2167551751 -939 C15H29O2- PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 240.99 52.5 163 259.20 35.0 109 303.06 322.0 999 304.25 45.4 141 421.20 23.9 74 438.09 44.7 139 439.20 8.2 25 482.17 14.4 45 //