MassBank Record: UT001100



 Phosphatidylethanolamine 16:0-16:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.69; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001100
RECORD_TITLE: Phosphatidylethanolamine 16:0-16:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.69; 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$NAME: Phosphatidylethanolamine 16:0-16:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C37H72NO8P CH$EXACT_MASS: 689.49955 CH$SMILES: O(C(COC(CCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O)C(CCC=CCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C37H72NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h24,26,35H,3-23,25,27-34,38H2,1-2H3,(H,41,42)/b26-24- 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 19.57 min (in paper: 19.7 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$FOCUSED_ION: PRECURSOR_M/Z 688.50 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0090100000-2dda7dbe23cc937d997d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 452.24 1 [lyso PE(16:0,-)]- 452.2777142502 -82 C21H43NO7P- 432.28 1 [lyso PE(-,16:1)-H2O]- 432.2514994997 66 C21H39NO6P- 255.18 1 [fa(16:0)-H]- 255.2324052393 -204 C16H31O2- 253.12 1 [fa(16:1)-H]- 253.2167551751 -381 C16H29O2- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 241.32 20.5 22 253.12 922.0 999 254.11 53.9 58 255.18 390.0 423 256.12 69.9 76 377.89 11.2 12 432.28 17.3 19 435.18 9.1 10 449.14 9.5 10 451.25 13.0 14 452.24 115.6 125 456.39 7.2 8 464.07 11.8 13 590.50 8.4 9 599.29 6.7 7 617.64 13.6 15 668.95 11.2 12 //