MassBank Record: UT002868



 Phosphatidylethanolamine 22:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.68; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002868
RECORD_TITLE: Phosphatidylethanolamine 22:4-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.68; Exp: 3
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$NAME: Phosphatidylethanolamine 22:4-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C49H78NO8P CH$EXACT_MASS: 839.54650 CH$SMILES: O(C(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O)C(COP(OCCN)(O)=O)COC(CCC=CCC=CCC=CCC=CCCCCCCCC)=O CH$IUPAC: InChI=1S/C49H78NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,23-26,29-32,35-38,47H,3-5,7,9-11,13,15-16,21-22,27-28,33-34,39-46,50H2,1-2H3,(H,53,54)/b8-6-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36- 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 14.56 min (in paper: 14.7 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$FOCUSED_ION: PRECURSOR_M/Z 838.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-003r-0039020200-457f9a6b83a6fa05cca5 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 528.03 1 [lyso PE(22:4,-)]- 528.3090143786 -527 C27H47NO7P- 523.98 1 [lyso PE(-,22:6)]- 524.2777142502 -567 C27H43NO7P- 510.20 1 [lyso PE(22:4,-)-H2O]- 510.2984496923 -192 C27H45NO6P- 331.12 1 [fa(22:4)-H]- 331.2637053677 -433 C22H35O2- 327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2- 287.32 1 [fa(22:4)-H-CO2]- 287.2738761235 161 C21H35- 283.13 1 [fa(22:6)-H-CO2]- 283.2425759951 -396 C21H31- PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 248.78 10.9 14 265.27 11.5 15 278.93 10.4 14 283.13 525.0 698 284.01 3.0 4 287.32 34.7 46 301.30 17.8 24 303.25 31.2 42 309.14 7.0 9 313.60 13.8 18 327.06 751.0 999 328.15 89.1 119 330.47 24.0 32 331.12 705.6 939 332.03 91.0 121 354.97 22.3 30 437.36 6.4 9 466.79 5.8 8 510.20 10.5 14 523.98 85.8 114 528.03 366.2 487 528.94 64.2 85 553.00 8.7 12 629.35 9.3 12 686.52 7.6 10 730.87 12.2 16 736.58 6.4 9 751.54 8.7 12 764.06 421.0 560 //