MassBank Record: UT001931



 Phosphatidylethanolamine alkyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.85; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001931
RECORD_TITLE: Phosphatidylethanolamine alkyl 20:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 39.85; 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$NAME: Phosphatidylethanolamine alkyl 20:0-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1-alkyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C47H84NO7P CH$EXACT_MASS: 805.59854 CH$SMILES: P(OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)(OCCN)(O)=O CH$IUPAC: InChI=1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34- CH$LINK: CAS 280135-74-2 SP$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$CHROMATOGRAPHY: RETENTION_TIME 39.59 min (in paper: 39.9 min) AC$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 804.59 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-004l-0029701200-286936a27469c95db443 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 494.28 1 [lyso PE(alkyl-20:0,-)]- 494.3610499491 -163 C25H53NO6P- 476.51 1 [lyso PE(alkyl-20:0,-)-H2O]- 476.3504852628 335 C25H51NO5P- 327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2- 283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31- PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 273.36 9.3 39 283.12 59.9 248 284.05 9.3 39 327.09 241.1 999 327.95 15.0 62 328.97 74.7 310 329.98 6.5 27 476.51 23.3 97 492.56 10.4 43 494.28 222.3 921 495.13 26.6 110 567.54 16.9 70 640.41 43.5 180 699.48 11.4 47 723.53 30.5 126 730.41 55.7 231 //