MassBank Record: UT001426



 Phosphatidylethanolamine alkenyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.66; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001426
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:0-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 28.66; Exp: 1
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$CHROMATOGRAPHY: RETENTION_TIME 28.70 min (in paper: 28.5 min) AC$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$SPLASH: splash10-01t9-0048900000-712436922f85901cecc3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 506.09 1 [lyso PE(-,22:6)-H2O]- 506.2671495639 -349 C27H41NO6P- 464.15 1 [lyso PE(alkenyl-18:0,-)]- 464.3140997565 -352 C23H47NO6P- 446.17 1 [lyso PE(alkenyl-18:0,-)-H2O]- 446.3035350702 -298 C23H45NO5P- 327.04 1 [fa(22:6)-H]- 327.2324052393 -587 C22H31O2- 283.12 1 [fa(22:6)-H-CO2]- 283.2425759951 -432 C21H31- PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 219.26 94.7 1 229.20 2233.7 24 229.82 248.2 3 240.92 314.4 3 249.10 835.1 9 250.28 235.9 3 257.20 115.0 1 268.02 480.5 5 280.96 432.2 5 283.12 43309.5 471 284.14 3460.5 38 307.59 227.1 2 308.95 1836.4 20 310.04 135.4 1 327.04 91952.7 999 328.09 8041.7 87 403.16 1240.9 13 419.16 255.9 3 446.17 10536.8 114 447.18 1360.9 15 462.74 145.9 2 464.15 84977.9 923 465.17 10422.8 113 506.09 84.6 1 511.17 340.3 4 613.86 154.0 2 687.22 339.5 4 688.04 155.9 2 //