MassBank Record: UT002602



 Phosphatidylethanolamine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.99; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002602
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 24.99; 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$NAME: Phosphatidylethanolamine 18:0-22:6 CH$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: 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$CHROMATOGRAPHY: RETENTION_TIME 24.98 min (in paper: 25 min) AC$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$SPLASH: splash10-001i-0096300000-694cc49736c6e37818fd PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.04 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -448 C27H41NO6P- 480.07 2 [lyso PE(-,22:6)-CO2]- 480.287885006 -453 C26H43NO5P- [lyso PE(18:0,-)]- 480.3090143786 -497 C23H47NO7P- 462.14 1 [lyso PE(18:0,-)-H2O]- 462.2984496923 -342 C23H45NO6P- 327.07 1 [fa(22:6)-H]- 327.2324052393 -495 C22H31O2- 283.09 2 [fa(18:0)-H]- 283.2637053677 -612 C18H35O2- [fa(22:6)-H-CO2]- 283.2425759951 -538 C21H31- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 229.01 1254.9 13 230.24 198.9 2 231.40 48.8 1 249.22 424.2 5 259.18 123.5 1 265.39 144.9 2 267.11 95.2 1 283.09 93987.1 999 284.19 4999.7 53 299.09 210.7 2 309.11 538.1 6 327.07 63690.5 677 328.19 4684.3 50 406.27 108.4 1 418.78 144.3 2 462.14 798.2 8 463.00 371.8 4 480.07 36443.6 387 481.07 2810.1 30 481.67 36.3 1 506.04 1123.4 12 523.93 2644.6 28 525.36 235.7 3 715.43 115.2 1 752.18 62.1 1 //