MassBank Record: UT002108



 Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.79; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002108
RECORD_TITLE: Phosphatidylethanolamine 16:1-20:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 12.79; 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$NAME: Phosphatidylethanolamine 16:1-20:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C41H72NO8P CH$EXACT_MASS: 737.49955 CH$SMILES: C(CCCCCC)=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C41H72NO8P/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/h13,15,18-19,22,24,27-30,39H,3-12,14,16-17,20-21,23,25-26,31-38,42H2,1-2H3,(H,45,46)/b15-13-,19-18-,24-22-,29-27-,30-28- 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$SAMPLE: brain
AC$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 12.61 min (in paper: 12.8 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$FOCUSED_ION: PRECURSOR_M/Z 736.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0udi-0059100000-2a280a3612a2707e23a6 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 500.19 1 [lyso PE(-,20:4)]- 500.2777142502 -174 C25H43NO7P- 450.10 1 [lyso PE(16:1,-)]- 450.262064186 -359 C21H41NO7P- 303.05 1 [fa(20:4)-H]- 303.2324052393 -601 C20H31O2- 259.23 1 [fa(20:4)-H-CO2]- 259.2425759951 -48 C19H31- 253.03 1 [fa(16:1)-H]- 253.2167551751 -737 C16H29O2- PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 253.03 216.3 541 254.26 16.3 41 259.23 55.9 140 281.33 13.3 33 303.05 399.6 999 304.10 72.7 182 325.06 11.5 29 450.10 58.7 147 451.19 26.9 67 500.19 19.8 50 662.16 35.1 88 717.91 5.9 15 //