MassBank Record: UT001848



 Phosphatidylethanolamine 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.96; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001848
RECORD_TITLE: Phosphatidylethanolamine 16:1-18:2; LC-ESI-ITFT; MS2; [M-H]-; RT: 13.96; 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$NAME: Phosphatidylethanolamine 16:1-18:2 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C39H72NO8P CH$EXACT_MASS: 713.49955 CH$SMILES: C(CCCCCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(=O)CCC=CCCCCCCCCCCC)CCCC CH$IUPAC: InChI=1S/C39H72NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h20,22,25-28,37H,3-19,21,23-24,29-36,40H2,1-2H3,(H,43,44)/b22-20-,27-25-,28-26- 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 13.73 min (in paper: 14 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$FOCUSED_ION: PRECURSOR_M/Z 712.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004i-0090100000-8a41dff18f2147411b54 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 476.13 1 [lyso PE(-,18:2)]- 476.2777142502 -309 C23H43NO7P- 458.28 1 [lyso PE(-,18:2)-H2O]- 458.2671495639 28 C23H41NO6P- 450.14 1 [lyso PE(16:1,-)]- 450.262064186 -270 C21H41NO7P- 431.98 1 [lyso PE(16:1,-)-H2O]- 432.2514994997 -627 C21H39NO6P- 279.08 1 [fa(18:2)-H]- 279.2324052393 -545 C18H31O2- 253.15 1 [fa(16:1)-H]- 253.2167551751 -263 C16H29O2- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 253.15 330.4 296 254.20 53.2 48 279.08 1114.0 999 280.17 166.2 149 431.98 14.6 13 433.13 15.4 14 450.14 117.9 106 451.43 41.7 37 458.28 15.1 14 476.13 31.3 28 //