MassBank Record: UF407602



 Atenolol; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407602
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 80; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (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: splash10-7z00000000-fbfd48146105ca4959d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0808 C4H10N+ 1 72.0808 0.26 74.0601 C3H8NO+ 1 74.06 0.16 91.0543 C7H7+ 1 91.0542 0.63 93.0699 C7H9+ 1 93.0699 0.55 98.0965 C6H12N+ 1 98.0964 0.5 107.0492 C7H7O+ 1 107.0491 0.9 116.1071 C6H14NO+ 1 116.107 0.85 117.0701 C9H9+ 1 117.0699 1.55 119.0492 C8H7O+ 1 119.0491 0.59 121.0649 C8H9O+ 1 121.0648 0.77 122.0601 C7H8NO+ 1 122.06 0.45 133.0649 C9H9O+ 1 133.0648 1.15 134.0602 C8H8NO+ 1 134.06 1.03 145.0649 C10H9O+ 1 145.0648 0.65 147.0441 C9H7O2+ 1 147.0441 0.43 162.0664 C8H8N3O+ 1 162.0662 1.33 162.0916 C10H12NO+ 1 162.0913 1.39 164.0709 C9H10NO2+ 1 164.0706 1.74 173.0604 C11H9O2+ 1 173.0597 4.02 178.0863 C10H12NO2+ 1 178.0863 0.44 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 72.0808 7245.8 66 74.0601 22011.6 201 91.0543 19226.9 176 93.0699 11154.5 102 98.0965 3713.6 34 107.0492 19799.4 181 116.1071 5097.4 46 117.0701 15348.7 140 119.0492 13016.6 119 121.0649 16885.3 154 122.0601 3277.6 30 133.0649 54441.9 499 134.0602 16613.9 152 145.0649 108888 999 147.0441 4780.5 43 162.0664 10382.7 95 162.0916 1492.6 13 164.0709 3273.5 30 173.0604 1979.5 18 178.0863 3211.3 29 //