MassBank Record: UT001176



 Phosphatidylethanolamine alkenyl 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.35; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001176
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:4; LC-ESI-ITFT; MS2; [M-H]-; RT: 26.35; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:4 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H80NO7P CH$EXACT_MASS: 777.56724 CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCCCCCCCC CH$IUPAC: InChI=1S/C45H80NO7P/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/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b19-17-,23-22-,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 26.18 min (in paper: 26.4 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$FOCUSED_ION: PRECURSOR_M/Z 776.56 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-001i-0009300000-f9f837fbb31570397ee3 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 510.25 1 [lyso PE(-,22:4)-H2O]- 510.2984496923 -94 C27H45NO6P- 462.14 1 [lyso PE(alkenyl-18:1,-)]- 462.2984496923 -342 C23H45NO6P- 444.30 1 [lyso PE(alkenyl-18:1,-)-H2O]- 444.287885006 27 C23H43NO5P- 331.12 1 [fa(22:4)-H]- 331.2637053677 -433 C22H35O2- 287.41 1 [fa(22:4)-H-CO2]- 287.2738761235 474 C21H35- PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 284.25 11.2 19 287.41 41.9 72 288.29 9.4 16 293.08 6.7 12 327.29 6.0 10 331.12 578.4 999 331.96 93.6 162 444.30 40.7 70 447.39 17.3 30 462.14 214.0 370 462.85 5.7 10 506.45 13.9 24 510.25 5.4 9 692.79 12.9 22 695.30 12.8 22 //