MassBank Record: UT001842



 Phosphatidylethanolamine 16:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.86; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001842
RECORD_TITLE: Phosphatidylethanolamine 16:0-20:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 33.86; 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$NAME: Phosphatidylethanolamine 16:0-20:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H80NO8P CH$EXACT_MASS: 745.56216 CH$SMILES: C(CCCCCCCCC)CCCCCC(OCC(OC(CCC=CCCCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h28,30,39H,3-27,29,31-38,42H2,1-2H3,(H,45,46)/b30-28- 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 34.07 min (in paper: 33.9 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$FOCUSED_ION: PRECURSOR_M/Z 744.55 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0029000000-d8e8ebc782607e036aca PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.19 1 [lyso PE(-,20:1)]- 506.3246644428 -265 C25H49NO7P- 488.19 1 [lyso PE(-,20:1)-H2O]- 488.3140997565 -253 C25H47NO6P- 452.17 1 [lyso PE(16:0,-)]- 452.2777142502 -237 C21H43NO7P- 434.03 1 [lyso PE(16:0,-)-H2O]- 434.2671495639 -545 C21H41NO6P- 309.11 1 [fa(20:1)-H]- 309.2793554319 -547 C20H37O2- 255.08 1 [fa(16:0)-H]- 255.2324052393 -596 C16H31O2- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 255.08 389.4 220 256.18 30.9 17 281.18 37.8 21 283.23 19.7 11 290.72 11.7 7 295.66 6.4 4 309.11 1767.0 999 310.24 218.8 124 315.23 17.4 10 415.91 9.2 5 434.03 14.7 8 445.10 6.4 4 452.17 143.6 81 488.19 5.2 3 506.19 37.3 21 653.58 13.5 8 670.39 8.5 5 680.65 162.0 92 //