MassBank Record: UT001446



 Phosphatidylethanolamine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.57; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001446
RECORD_TITLE: Phosphatidylethanolamine alkyl 18:0-16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 43.57; 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$NAME: Phosphatidylethanolamine alkyl 18:0-16:0 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C39H80NO7P CH$EXACT_MASS: 705.56724 CH$SMILES: NCCOP(O)(=O)OCC(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC CH$IUPAC: InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43) CH$LINK: CAS 103389-32-8 SP$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$CHROMATOGRAPHY: RETENTION_TIME 43.49 min (in paper: 43.6 min) AC$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 704.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0090200000-b58e129d401cbc7374e1 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 466.21 1 [lyso PE(alkyl-18:0,-)]- 466.3297498207 -256 C23H49NO6P- 448.19 1 [lyso PE(alkyl-18:0,-)-H2O]- 448.3191851344 -287 C23H47NO5P- 255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2- PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 255.08 2096.4 999 256.02 196.9 94 283.15 121.8 58 284.14 5.9 3 311.19 17.2 8 417.26 16.0 8 420.25 10.4 5 436.31 41.9 20 438.05 16.2 8 448.19 108.8 52 449.69 9.8 5 466.21 465.1 222 467.20 123.9 59 540.19 4.2 2 605.95 9.8 5 614.38 4.7 2 621.47 7.6 4 644.07 23.5 11 668.41 28.8 14 //