MassBank Record: UT002923



 Phosphatidylethanolamine lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.66; Exp: 3 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UT002923
RECORD_TITLE: Phosphatidylethanolamine lyso 16:0; LC-ESI-ITFT; MS2; [M-H]-; RT: 2.66; 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$NAME: Phosphatidylethanolamine lyso 16:0 CH$COMPOUND_CLASS: Natural Product; Glycerophospholipids; Glycerophosphoethanolamines; Monoacylglycerophosphoethanolamines CH$FORMULA: C21H44NO7P CH$EXACT_MASS: 453.28554 CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC(CO)COP(O)(=O)OCCN CH$IUPAC: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26) CH$LINK: CAS 10187-40-3 CH$LINK: LIPIDBANK PGP3084 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 2.63 min (in paper: 2.7 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$FOCUSED_ION: PRECURSOR_M/Z 452.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE Xcalibur ver-2.0
PK$SPLASH: splash10-0a4i-0090000000-1c022958b3702097f4ba PK$ANNOTATION: m/z num ( type mass error(ppm) formula ) 434.22 1 [PE(lyso,16:0)-H-H2O]- 434.2671495639 -108 C21H41NO6P- 255.15 1 [fa(16:0)-H]- 255.2324052393 -322 C16H31O2- 213.99 1 [lyso PE(lyso,-)]- 214.0480486651 -270 C5H13NO6P- 196.01 1 [lyso PE(lyso,-)-H2O]- 196.0374839788 -139 C5H11NO5P- PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 139.60 23.1 3 152.86 13.0 1 196.01 168.8 19 213.99 212.7 25 255.15 8660.2 999 256.41 19.6 2 274.38 25.3 3 391.14 27.9 3 419.05 6.5 1 434.22 6.6 1 //