MassBank Record: UT002932



 Phosphatidylethanolamine lyso alkenyl 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.98; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002932
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 18:1; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.98; 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$NAME: Phosphatidylethanolamine lyso alkenyl 18:1 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines CH$FORMULA: C23H46NO6P CH$EXACT_MASS: 463.30627 CH$SMILES: CCCCCCCCCCCCCC=CCC=COC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C23H46NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-23(21-25)22-30-31(26,27)29-20-18-24/h14-15,17,19,23,25H,2-13,16,18,20-22,24H2,1H3,(H,26,27)/b15-14-,19-17+ 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 2.95 min (in paper: 3 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$FOCUSED_ION: PRECURSOR_M/Z 462.30 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f6t-0910500000-c3f35ecc29f2e5532be2 PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 265.13 1 [fa(alkenyl-18:1)-H]- 265.2531406814 -463 C18H33O- 195.91 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -649 C5H11NO5P- PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 139.79 135.2 73 152.90 11.2 6 165.81 6.4 3 195.91 1857.6 999 196.79 36.9 20 265.13 414.4 223 266.17 36.7 20 370.94 4.2 2 393.03 8.8 5 399.12 8.5 5 401.01 1017.3 547 402.26 151.2 81 403.45 8.8 5 417.94 12.7 7 418.98 36.1 19 431.27 8.1 4 445.29 16.1 9 //