MassBank Record: UT002123



 Phosphatidylethanolamine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.21; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002123
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 25.21; 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$NAME: Phosphatidylethanolamine 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H78NO8P CH$EXACT_MASS: 791.54650 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(OCCN)(O)=O)COC(CCCCCCCCCCCCCCCCC)=O CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32- CH$LINK: CAS 202647-82-3 SP$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$CHROMATOGRAPHY: RETENTION_TIME 25.19 min (in paper: 25 min) AC$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 790.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003r-0096300000-298b1d22dbbd532faf44 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 524.07 1 [lyso PE(-,22:6)]- 524.2777142502 -395 C27H43NO7P- 480.11 2 [lyso PE(-,22:6)-CO2]- 480.287885006 -369 C26H43NO5P- [lyso PE(18:0,-)]- 480.3090143786 -413 C23H47NO7P- 462.08 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -472 C23H45NO6P- 327.00 1 [fa(22:6)-H]- 327.2324052393 -709 C22H31O2- 283.16 2 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -291 C21H31- PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 229.03 984.2 9 230.05 483.1 4 265.22 344.5 3 267.21 125.4 1 281.25 436.4 4 283.16 109105.8 999 284.15 7871.4 72 309.25 506.8 5 310.53 157.9 1 327.00 78194.4 716 328.14 10051.3 92 344.23 339.3 3 419.37 279.1 3 462.08 1668.5 15 479.03 198.2 2 480.11 43324.9 397 481.18 3920.6 36 505.84 1758.7 16 507.51 196.6 2 524.07 1894.6 17 525.14 329.1 3 //