MassBank Record: TUE00082



 Atenolol; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00082
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$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$SPLASH: splash10-01ba-7950000000-507b336f1f79bec366f2 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 43.0538 1889 29 44.0491 574 9 56.0494 22882 349 58.0653 3075 47 60.0808 1028 16 72.0809 31228 476 74.0603 46442 708 91.0541 874 13 98.0964 18807 287 107.0487 1309 20 116.1070 25691 392 117.0693 370 6 119.0489 1025 16 121.0648 2045 31 133.0647 4954 75 134.0604 395 6 145.0649 36016 549 147.0441 1436 22 152.0707 874 13 162.0913 7403 113 163.0754 1140 17 164.0707 7391 113 173.0597 4646 71 178.0864 13510 206 180.1021 5944 91 184.9946 2485 38 190.0865 43881 669 204.1386 1125 17 207.1129 383 6 208.0971 16986 259 225.1235 17860 272 249.1599 1698 26 250.1445 1036 16 267.1709 65552 999 //