MassBank Record: UF407604



 Atenolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407604
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4076

CH$NAME: Atenolol CH$NAME: 2-[4-[2-Hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H22N2O3 CH$EXACT_MASS: 266.1630 CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1 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: CAS 29122-68-7 CH$LINK: CHEBI 2904 CH$LINK: KEGG D00235 CH$LINK: PUBCHEM CID:2249 CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2162
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.668 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-1zy0000000-0e0a07b984863b6487b0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 74.0601 C3H8NO+ 1 74.06 0.57 98.0966 C6H12N+ 1 98.0964 1.35 116.1071 C6H14NO+ 1 116.107 1.24 145.0651 C10H9O+ 1 145.0648 1.81 162.0916 C10H12NO+ 1 162.0913 1.76 164.0711 C9H10NO2+ 1 164.0706 2.85 173.06 C11H9O2+ 1 173.0597 1.91 178.0865 C10H12NO2+ 1 178.0863 1.47 180.1022 C10H14NO2+ 1 180.1019 1.9 190.0865 C11H12NO2+ 1 190.0863 1.36 204.1386 C13H18NO+ 1 204.1383 1.67 207.1132 C11H15N2O2+ 1 207.1128 1.81 208.0972 C11H14NO3+ 1 208.0968 1.59 225.1237 C11H17N2O3+ 1 225.1234 1.36 232.1334 C14H18NO2+ 1 232.1332 1.01 249.1601 C14H21N2O2+ 1 249.1598 1.35 250.1442 C14H20NO3+ 1 250.1438 1.79 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 74.0601 16734.5 42 98.0966 15345.3 38 116.1071 73936.3 187 145.0651 59672.7 151 162.0916 38286.1 97 164.0711 5714 14 173.06 19634.5 49 178.0865 11115.9 28 180.1022 21542.1 54 190.0865 394087.8 999 204.1386 11913.5 30 207.1132 15064.5 38 208.0972 147407.1 373 225.1237 373699.8 947 232.1334 9983.3 25 249.1601 22053 55 250.1442 37691.1 95 //