MassBank Record: UT002126



 Phosphatidylethanolamine 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.53; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002126
RECORD_TITLE: Phosphatidylethanolamine 18:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 18.53; 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$NAME: Phosphatidylethanolamine 18:1-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H76NO8P CH$EXACT_MASS: 765.53085 CH$SMILES: O(CCN)P(O)(=O)OCC(OC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COC(CCC=CCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C43H76NO8P/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/h13,15,19-20,24,26,29-32,41H,3-12,14,16-18,21-23,25,27-28,33-40,44H2,1-2H3,(H,47,48)/b15-13-,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 18.71 min (in paper: 18.6 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$FOCUSED_ION: PRECURSOR_M/Z 764.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0059200000-2b445557a5394f6210d1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 482.16 1 [lyso PE(-,20:4)-H2O]- 482.2671495639 -221 C25H41NO6P- 478.04 1 [lyso PE(18:1,-)]- 478.2933643144 -529 C23H45NO7P- 460.21 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -157 C23H43NO6P- 303.07 1 [fa(20:4)-H]- 303.2324052393 -535 C20H31O2- 281.15 1 [fa(18:1)-H]- 281.2480553035 -348 C18H33O2- 259.14 1 [fa(20:4)-H-CO2]- 259.2425759951 -395 C19H31- PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 259.14 1953.6 70 260.18 147.0 5 275.28 50.2 2 281.15 13962.7 498 282.19 894.9 32 284.31 17.3 1 285.29 33.8 1 303.07 28034.4 999 304.18 1288.7 46 328.48 180.9 6 329.36 50.1 2 362.53 20.9 1 417.16 32.6 1 460.21 249.0 9 461.11 17.3 1 478.04 7782.8 277 478.97 463.6 17 482.16 196.7 7 499.18 82.6 3 499.95 560.3 20 501.19 53.8 2 //