MassBank Record: UT001363



 Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001363
RECORD_TITLE: Phosphatidylethanolamine 16:0-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.03; Exp: 1
DATE: 2016.01.19 (Created 2010.05.07, modified 2013.05.16)
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$SAMPLE: brain
AC$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 24.13 min (in paper: 24 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-0039100000-e70ab8defc3aa017f25b PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 528.04 1 [lyso PE(-,22:4)]- 528.3090143786 -508 C27H47NO7P- 510.20 1 [lyso PE(-,22:4)-H2O]- 510.2984496923 -192 C27H45NO6P- 478.05 1 [lyso PE(18:1,-)]- 478.2933643144 -508 C23H45NO7P- 460.25 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -70 C23H43NO6P- 452.10 1 [lyso PE(16:0,-)]- 452.2777142502 -392 C21H43NO7P- 434.19 2 [lyso PE(16:0,-)-H2O]- 434.2671495639 -177 C21H41NO6P- [lyso PE(18:1,-)-CO2]- 434.3035350702 -260 C22H45NO5P- 331.10 1 [fa(22:4)-H]- 331.2637053677 -493 C22H35O2- 305.11 1 [fa(20:3)-H]- 305.2480553035 -451 C20H33O2- 287.22 1 [fa(22:4)-H-CO2]- 287.2738761235 -187 C21H35- 281.02 1 [fa(18:1)-H]- 281.2480553035 -810 C18H33O2- 255.09 1 [fa(16:0)-H]- 255.2324052393 -557 C16H31O2- PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 219.03 13.1 1 232.94 64.8 7 238.10 9.8 1 252.89 19.2 2 255.09 2965.3 326 256.13 151.6 17 281.02 75.7 8 282.28 20.0 2 285.04 8.6 1 287.22 338.3 37 288.15 50.3 6 303.80 23.8 3 305.11 244.4 27 312.09 38.1 4 313.41 30.9 3 314.06 16.5 2 315.28 5.3 1 329.03 20.5 2 331.10 9083.3 999 332.16 1014.4 112 434.19 107.8 12 452.10 1391.2 153 453.15 191.2 21 460.25 8.2 1 478.05 54.6 6 479.48 13.2 1 482.64 25.0 3 483.66 10.4 1 486.21 11.3 1 510.20 49.9 5 511.19 17.7 2 528.04 98.4 11 528.96 77.3 9 598.03 16.5 2 //