MassBank Record: TUE00083



 Atenolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00083
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$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$SPLASH: splash10-0aba-9800000000-3a08c4ef10edc4fb0bb0 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 41.0381 3071 68 43.0539 9389 208 44.0130 961 21 44.0490 943 21 55.0174 392 9 56.0495 45116 999 57.0335 910 20 58.0652 4142 92 72.0809 9384 208 74.0603 21869 484 77.0385 3694 82 79.0543 3079 68 82.9976 1113 25 84.0808 1081 24 89.0387 5645 125 91.0541 11283 250 93.0699 4649 103 94.0650 480 11 98.0965 1719 38 100.1120 819 18 103.0543 1263 28 105.0700 5235 116 106.0651 4571 101 107.0491 9802 217 115.0541 6598 146 116.0497 2580 57 116.1070 1631 36 117.0335 1636 36 117.0697 7680 170 119.0490 5667 125 119.0843 277 6 121.0646 5444 121 122.0603 970 21 127.0540 1767 39 131.0490 636 14 133.0647 18535 410 134.0601 5456 121 141.0045 359 8 144.0571 783 17 144.0805 327 7 145.0648 38076 843 147.0440 1972 44 162.0908 387 9 164.0704 773 17 178.0861 472 10 //