MassBank Record: UT002203



 Phosphatidylethanolamine lyso alkenyl 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 4.66; Exp: 2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002203
RECORD_TITLE: Phosphatidylethanolamine lyso alkenyl 18:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 4.66; Exp: 2
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$NAME: Phosphatidylethanolamine lyso alkenyl 18:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; 1Z-alkenylglycerophosphoethanolamines CH$FORMULA: C23H48NO6P CH$EXACT_MASS: 465.32192 CH$SMILES: CCCCCCCCCCCCCCCCC=COC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C23H48NO6P/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/h17,19,23,25H,2-16,18,20-22,24H2,1H3,(H,26,27)/b19-17+ 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 4.59 min (in paper: 5.2 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$FOCUSED_ION: PRECURSOR_M/Z 464.31 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0f6t-0920700000-e9eca78343762832209d PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 267.10 1 [fa(alkenyl-18:0)-H]- 267.2687907456 -631 C18H35O- 195.86 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -904 C5H11NO5P- PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 139.84 104.5 90 152.84 13.1 11 165.68 15.3 13 195.86 1160.4 999 197.06 23.3 20 265.14 13.7 12 267.10 294.0 253 268.04 21.3 18 361.72 7.4 6 365.71 17.0 15 366.46 7.4 6 382.74 8.7 7 403.05 938.2 808 404.11 131.6 113 407.11 13.1 11 417.07 9.2 8 421.56 6.4 6 444.08 20.8 18 //