MassBank Record: EA016903



 Atenolol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016903
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 169

CH$NAME: Atenolol CH$NAME: 2-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H22N2O3 CH$EXACT_MASS: 266.1630 CH$SMILES: CC(C)NCC(O)COc1ccc(cc1)CC(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: CAS 29122-68-7 CH$LINK: HMDB HMDB01924 CH$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 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.171 MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0090000000-271732f56fff3c9ecf87 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.28 72.0807 C4H10N+ 1 72.0808 -1.33 74.0599 C3H8NO+ 1 74.06 -1.49 98.0963 C6H12N+ 1 98.0964 -1.08 116.1068 C6H14NO+ 1 116.107 -1.55 145.0651 C10H9O+ 1 145.0648 2.27 162.0915 C10H12NO+ 1 162.0913 1.05 178.0859 C10H12NO2+ 1 178.0863 -2.05 190.086 C11H12NO2+ 1 190.0863 -1.24 207.1123 C11H15N2O2+ 1 207.1128 -2.39 208.0969 C11H14NO3+ 1 208.0968 0.39 225.1229 C11H17N2O3+ 1 225.1234 -2.22 249.1594 C14H21N2O2+ 1 249.1598 -1.26 250.1437 C14H20NO3+ 1 250.1438 -0.4 267.1705 C14H23N2O3+ 1 267.1703 0.53 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 56.0495 10153.3 2 72.0807 15658.1 4 74.0599 41402.2 11 98.0963 28510.3 8 116.1068 73578.1 21 145.0651 21958.8 6 162.0915 18023.3 5 178.0859 13793.3 3 190.086 154239.2 44 207.1123 9348.1 2 208.0969 42436.8 12 225.1229 200381.2 58 249.1594 32435.9 9 250.1437 6034.8 1 267.1705 3449871.3 999 //