MassBank Record: UT002129



 Phosphatidylethanolamine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.82; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002129
RECORD_TITLE: Phosphatidylethanolamine 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 16.82; 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$NAME: Phosphatidylethanolamine 18:1-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H76NO8P CH$EXACT_MASS: 789.53085 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(OC(COC(CCC=CCCCCCCCCCCCCC)=O)COP(O)(=O)OCCN)=O CH$IUPAC: InChI=1S/C45H76NO8P/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/h5,7,11,13,17,19,21-22,26,28,31-34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,33-31-,34-32- 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 16.81 min (in paper: 16.9 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$FOCUSED_ION: PRECURSOR_M/Z 788.52 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0059-0096300000-96b90b20ec1f5d866bdc PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.05 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -428 C27H41NO6P- 478.02 1 [lyso PE(18:1,-)]- 478.2933643144 -571 C23H45NO7P- 460.06 1 [lyso PE(18:1,-)-H2O]- 460.2827996281 -483 C23H43NO6P- 327.01 1 [fa(22:6)-H]- 327.2324052393 -679 C22H31O2- 283.18 1 [fa(22:6)-H-CO2]- 283.2425759951 -220 C21H31- 281.09 1 [fa(18:1)-H]- 281.2480553035 -561 C18H33O2- PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 228.85 198.8 17 230.22 39.4 3 230.98 51.6 5 249.15 139.6 12 267.22 18.3 2 271.05 47.7 4 281.09 8716.3 764 282.50 1591.3 139 283.18 5048.8 442 284.24 558.4 49 299.87 23.9 2 303.09 48.2 4 308.96 64.3 6 310.04 31.8 3 327.01 11399.7 999 328.06 649.0 57 460.06 341.8 30 463.12 15.6 1 478.02 5761.3 505 479.20 290.4 25 506.05 139.8 12 507.20 16.9 1 523.94 502.6 44 525.02 51.1 4 714.26 86.4 8 //