MassBank Record: UT001883



 Phosphatidylethanolamine 18:3-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.31; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001883
RECORD_TITLE: Phosphatidylethanolamine 18:3-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 9.31; 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$NAME: Phosphatidylethanolamine 18:3-22:6 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Diacylglycerophosphoethanolamines CH$FORMULA: C45H72NO8P CH$EXACT_MASS: 785.49955 CH$SMILES: C(CC)=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COP(O)(=O)OCCN)COC(CCC=CCC=CCC=CCCCCCCC)=O CH$IUPAC: InChI=1S/C45H72NO8P/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/h5,7,11,13,16-19,21-22,25-28,31-34,43H,3-4,6,8-10,12,14-15,20,23-24,29-30,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,18-16-,19-17-,22-21-,27-25-,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$SAMPLE: liver
AC$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 9.64 min (in paper: 9.3 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$FOCUSED_ION: PRECURSOR_M/Z 784.49 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-00b9-0059610100-b1d6b105ade7aca8ac33 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 474.11 1 [lyso PE(18:3,-)]- 474.262064186 -320 C23H41NO7P- 456.09 1 [lyso PE(18:3,-)-H2O]- 456.2514994997 -353 C23H39NO6P- 327.09 1 [fa(22:6)-H]- 327.2324052393 -434 C22H31O2- 283.15 1 [fa(22:6)-H-CO2]- 283.2425759951 -326 C21H31- 277.16 1 [fa(18:3)-H]- 277.2167551751 -204 C18H29O2- PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 228.99 17.7 93 259.22 8.7 46 277.16 111.6 586 278.09 4.8 25 283.15 26.9 141 284.26 13.9 73 301.13 20.1 105 302.86 52.2 274 303.52 5.8 30 304.21 10.4 55 327.09 190.4 999 328.44 8.7 46 456.09 16.8 88 474.11 187.5 984 475.30 8.0 42 497.94 8.7 46 500.09 26.5 139 585.18 7.0 37 606.57 8.7 46 679.55 7.1 37 702.41 14.8 78 723.03 22.9 120 //