MassBank Record: UT001846



 Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.93; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001846
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.93; 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$NAME: Phosphatidylethanolamine 16:0-22:4 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C43H78NO8P CH$EXACT_MASS: 767.54650 CH$SMILES: OP(=O)(OCCN)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC CH$IUPAC: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,30,32,41H,3-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b18-17-,21-20-,26-24-,32-30- 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 23.70 min (in paper: 24.9 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$FOCUSED_ION: PRECURSOR_M/Z 766.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0029100000-1e081269d709a3b6733a PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 528.20 1 [lyso PE(-,22:4)]- 528.3090143786 -205 C27H47NO7P- 452.01 1 [lyso PE(16:0,-)]- 452.2777142502 -591 C21H43NO7P- 331.16 1 [fa(22:4)-H]- 331.2637053677 -312 C22H35O2- 287.11 1 [fa(22:4)-H-CO2]- 287.2738761235 -569 C21H35- 254.99 1 [fa(16:0)-H]- 255.2324052393 -949 C16H31O2- PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 254.99 130.5 185 256.37 50.0 71 257.32 14.6 21 281.21 30.3 43 283.26 33.6 48 284.06 17.3 24 287.11 27.9 39 288.48 10.0 14 302.36 8.9 13 303.20 88.4 125 305.21 162.1 229 306.28 19.5 28 331.16 706.2 999 332.20 226.7 321 433.90 21.3 30 452.01 45.4 64 478.10 30.5 43 478.94 35.7 51 480.25 9.5 13 499.74 21.7 31 502.33 9.4 13 528.20 10.1 14 690.41 10.6 15 691.84 8.3 12 692.69 5.5 8 733.81 5.5 8 769.50 15.1 21 //