MassBank Record: UT001178



 Phosphatidylethanolamine alkenyl 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.52; Exp: 1 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT001178
RECORD_TITLE: Phosphatidylethanolamine alkenyl 18:1-22:6; LC-ESI-ITFT; MS2; [M-H]-; RT: 19.52; 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$NAME: Phosphatidylethanolamine alkenyl 18:1-22:6 CH$COMPOUND_CLASS: Natural Product; "Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenyl,2-acylglycerophosphoethanolamines" CH$FORMULA: C45H76NO7P CH$EXACT_MASS: 773.53594 CH$SMILES: C(=CCCC(OC(COC=CCC=CCCCCCCCCCCCCC)COP(O)(=O)OCCN)=O)CC=CCC=CCC=CCC=CCC=CCC CH$IUPAC: InChI=1S/C45H76NO7P/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/h5,7,11,13,17,19,22-23,26,28,31-34,37,40,44H,3-4,6,8-10,12,14-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b7-5-,13-11-,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 19.66 min (in paper: 19.5 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$FOCUSED_ION: PRECURSOR_M/Z 772.53 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-03gi-0057900000-40281bd0976fd9eddf4e PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 462.13 1 [lyso PE(alkenyl-18:1,-)]- 462.2984496923 -363 C23H45NO6P- 444.08 1 [lyso PE(alkenyl-18:1,-)-H2O]- 444.287885006 -467 C23H43NO5P- 327.08 1 [fa(22:6)-H]- 327.2324052393 -465 C22H31O2- 283.10 1 [fa(22:6)-H-CO2]- 283.2425759951 -502 C21H31- 265.21 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -162 C18H33O- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 229.14 17.6 12 255.19 6.2 4 265.21 7.8 5 281.25 35.7 25 283.10 1030.0 713 284.05 141.8 98 327.08 1442.9 999 328.12 144.1 100 401.37 8.9 6 402.29 13.5 9 444.08 255.5 177 445.33 33.7 23 462.13 1392.9 964 463.28 199.4 138 507.02 7.9 5 610.59 5.0 3 697.71 7.8 5 699.47 14.2 10 //