MassBank Record: UT002651



 Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002651
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:5; LC-ESI-ITFT; MS2; [M-H]-; RT: 21.82; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:5 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H78NO7P CH$EXACT_MASS: 775.55159 CH$SMILES: O(C(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)C(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC CH$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/h11,13,17,19,22-23,26,28,31-34,37,40,44H,3-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,19-17-,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 21.74 min (in paper: 21.8 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: splash10-004i-0019300000-50019309da0c10eac9e9 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 462.15 1 [lyso PE(alkenyl-18:1,-)]- 462.2984496923 -320 C23H45NO6P- 444.27 1 [lyso PE(alkenyl-18:1,-)-H2O]- 444.287885006 -39 C23H43NO5P- 329.19 1 [fa(22:5)-H]- 329.2480553035 -175 C22H33O2- 285.08 1 [fa(22:5)-H-CO2]- 285.2582260593 -624 C21H33- PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 250.62 11.3 10 255.21 88.1 74 281.15 10.2 9 283.34 21.5 18 285.08 125.5 106 286.13 37.8 32 303.38 21.6 18 307.08 212.3 179 308.29 124.2 105 329.19 1186.2 999 330.18 202.7 171 391.27 23.3 20 443.55 60.6 51 444.27 94.3 79 462.15 361.1 304 463.16 70.6 59 465.21 9.6 8 483.21 32.4 27 483.96 6.2 5 507.76 10.2 9 516.89 11.4 10 517.99 11.3 10 537.19 13.8 12 648.86 15.3 13 700.06 16.9 14 700.85 5.7 5 714.25 11.7 10 //