MassBank Record: UT001448



 Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001448
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-20:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 51.78; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$NAME: Phosphatidylethanolamine alkyl 18:0-20:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C43H88NO7P CH$EXACT_MASS: 761.62984 CH$SMILES: C(CCCCCCCCCC(=O)OC(COP(O)(=O)OCCN)COCCCCCCCCCCCCCCCCCC)CCCCCCCCC CH$IUPAC: InChI=1S/C43H88NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h42H,3-41,44H2,1-2H3,(H,46,47) CH$LINK: CAS 134490-51-0 197378-72-6 SP$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$CHROMATOGRAPHY: RETENTION_TIME 51.87 min (in paper: 51.8 min) AC$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 760.62 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03di-0009200000-4765add55da653e58f4d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.24 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -191 C23H49NO6P- 448.13 1 [lyso PE(alkyl-18:0,-)-H2O]- 448.3191851344 -421 C23H47NO5P- 438.52 1 [lyso PE(alkyl-16:0,-)]- 438.2984496923 505 C21H45NO6P- 339.15 1 [fa(22:0)-H]- 339.3263056245 -519 C22H43O2- 311.21 1 [fa(20:0)-H]- 311.2950054961 -272 C20H39O2- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 311.21 272.1 999 312.28 60.3 221 339.15 120.0 441 372.56 3.7 14 438.52 14.9 55 448.13 7.0 26 466.24 73.1 268 467.35 6.4 23 673.79 5.9 22 700.47 36.7 135 724.42 9.3 34 740.34 3.6 13 //