MassBank Record: UT002848



 Phosphatidylethanolamine 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.88; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002848
RECORD_TITLE: Phosphatidylethanolamine 18:0-22:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 45.88; 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$NAME: Phosphatidylethanolamine 18:0-22:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H88NO8P CH$EXACT_MASS: 801.62476 CH$SMILES: C(CC=CCCCCCCCCCCCCCCCCC)C(=O)OC(COC(CCCCCCCCCCCCCCCCC)=O)COP(OCCN)(O)=O CH$IUPAC: InChI=1S/C45H88NO8P/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/h32,34,43H,3-31,33,35-42,46H2,1-2H3,(H,49,50)/b34-32- 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 45.82 min (in paper: 45.9 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$FOCUSED_ION: PRECURSOR_M/Z 800.62 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-000i-0019000000-1c0d801c74fbc7b048bf PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 480.17 1 [lyso PE(18:0,-)]- 480.3090143786 -288 C23H47NO7P- 337.13 1 [fa(22:1)-H]- 337.3106555603 -535 C22H41O2- 283.16 1 [fa(18:0)-H]- 283.2637053677 -365 C18H35O2- 239.00 1 [fa(18:0)-H-CO2]- 239.2738761235 -1144 C17H35- PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 239.00 6.8 6 283.16 324.4 272 284.23 7.9 7 307.46 7.9 7 309.17 82.6 69 310.04 19.1 16 311.30 158.6 133 312.45 22.5 19 337.13 1190.2 999 338.11 259.0 217 338.71 9.2 8 480.17 149.4 125 481.12 14.0 12 506.46 15.8 13 573.59 6.8 6 620.52 22.3 19 633.82 11.8 10 637.82 4.7 4 681.06 16.2 14 704.63 10.1 8 709.79 13.5 11 713.18 15.8 13 717.78 31.1 26 740.40 13.9 12 756.09 26.0 22 765.94 14.2 12 //