MassBank Record: UT002653



 Phosphatidylethanolamine alkenyl 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.51; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002653
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:2-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 14.51; 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$NAME: Phosphatidylethanolamine alkenyl 18:2-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H74NO7P CH$EXACT_MASS: 771.52029 CH$SMILES: C(=CCCC(=O)OC(COP(O)(=O)OCCN)COC=CCC=CCC=CCCCCCCCCCC)CC=CCC=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C45H74NO7P/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/h5,7,11,13,17,19,22-23,25-28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,23-22-,27-25-,28-26-,33-31-,34-32-,40-37+ 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 14.40 min (in paper: 14.5 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$FOCUSED_ION: PRECURSOR_M/Z 770.51 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-01u0-0036900100-4b96704984bff8659883 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 460.28 1 [lyso PE(alkenyl-18:2,-)]- 460.2827996281 -5 C23H43NO6P- 441.99 1 [lyso PE(alkenyl-18:2,-)-H2O]- 442.2722349418 -637 C23H41NO5P- 327.06 1 [fa(22:6)-H]- 327.2324052393 -526 C22H31O2- 283.27 1 [fa(22:6)-H-CO2]- 283.2425759951 97 C21H31- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 256.04 5.5 33 283.27 98.2 582 284.17 19.1 113 302.92 20.1 119 304.19 19.0 113 327.06 168.7 999 328.02 41.8 248 441.99 75.3 446 460.28 139.2 824 461.26 61.9 367 465.00 18.6 110 483.15 23.5 139 484.03 8.9 53 605.62 14.5 86 712.05 11.1 66 713.11 16.1 95 772.91 10.6 63 //