MassBank Record: UT001387



 Phosphatidylethanolamine 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.78; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001387
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.78; 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$NAME: Phosphatidylethanolamine 18:1-20:5 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H74NO8P CH$EXACT_MASS: 763.51520 CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCC=CCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h7,9,13,15,19-20,24,26,29-32,41H,3-6,8,10-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b9-7-,15-13-,20-19-,26-24-,31-29-,32-30- 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 14.53 min (in paper: 14.8 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$FOCUSED_ION: PRECURSOR_M/Z 762.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0fc0-0098801000-5a9f139dbe7717822b89 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 478.12 1 [lyso PE(18:1,-)]- 478.2933643144 -361 C23H45NO7P- 460.05 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -505 C23H43NO6P- 301.09 1 [fa(20:5)-H]- 301.2167551751 -420 C20H29O2- 281.08 1 [fa(18:1)-H]- 281.2480553035 -597 C18H33O2- 257.14 1 [fa(20:5)-H-CO2]- 257.2269259309 -337 C19H29- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 255.38 18.4 92 257.14 32.3 161 258.16 23.4 117 279.09 60.1 301 281.08 188.4 942 282.37 28.2 141 301.09 199.8 999 302.32 58.2 291 303.40 31.6 158 304.26 29.7 149 323.73 9.6 48 330.40 7.2 36 453.20 9.3 47 460.05 18.9 94 476.23 41.2 206 478.12 195.2 976 479.25 41.5 208 497.89 10.6 53 499.07 14.5 73 526.39 4.6 23 679.54 7.8 39 688.18 43.7 219 //