MassBank Record: UT002894



 Phosphatidylethanolamine alkenyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.66; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002894
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.66; 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$NAME: Phosphatidylethanolamine alkenyl 18:0-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H78NO7P CH$EXACT_MASS: 775.55159 CH$SMILES: C(CCCCCCCCCCC)CCCCC=COCC(COP(OCCN)(O)=O)OC(CCC=CCC=CCC=CCC=CCC=CCC=CCC)=O CH$IUPAC: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,26,28,32,34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,28-26-,34-32-,40-37+ CH$LINK: CAS 139367-62-7 SP$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$CHROMATOGRAPHY: RETENTION_TIME 28.74 min (in paper: 28.5 min) AC$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 774.54 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01t9-0047900000-77c7b23c93307199b728 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.19 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -151 C27H41NO6P- 464.15 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -352 C23H47NO6P- 446.12 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -410 C23H45NO5P- 327.05 1 [fa(22:6)-H]- 327.2324052393 -556 C22H31O2- 283.11 1 [fa(22:6)-H-CO2]- 283.2425759951 -467 C21H31- PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 229.12 1888.9 21 249.06 1545.1 18 281.23 823.0 9 281.87 148.3 2 283.11 45526.2 517 284.05 4725.0 54 292.13 93.0 1 309.02 159.8 2 327.05 86958.4 988 328.23 9437.7 107 403.29 238.6 3 404.25 116.4 1 405.08 206.8 2 446.12 12571.9 143 447.13 1329.4 15 464.15 87900.9 999 465.25 9772.2 111 492.96 227.9 3 506.19 148.8 2 687.20 363.1 4 //