MassBank Record: TUE00081



 Atenolol; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00081
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 10.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Atenolol CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H22N2O3 CH$EXACT_MASS: 266.16304 CH$SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)N)O CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18) CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2162
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 267.17032 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-014i-0090000000-bfc82de3e4f68d57fc3a PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 72.0808 4325 12 74.0602 6482 17 98.0963 2118 6 116.1071 6449 17 145.0648 4601 12 190.0864 11420 31 225.1237 11502 31 267.1709 373408 999 //