MassBank Record: EA016910



 Atenolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016910
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-014l-3960000000-7c774d4cb55b5368392a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.64 58.0651 C3H8N+ 1 58.0651 -0.61 72.0808 C4H10N+ 1 72.0808 -0.08 74.0601 C3H8NO+ 1 74.06 0.27 84.0808 C5H10N+ 1 84.0808 0.29 91.0543 C7H7+ 1 91.0542 0.81 98.0964 C6H12N+ 1 98.0964 -0.26 107.0491 C7H7O+ 1 107.0491 -0.67 116.107 C6H14NO+ 1 116.107 -0.18 119.049 C8H7O+ 1 119.0491 -0.85 121.0648 C8H9O+ 1 121.0648 0.07 122.0602 C7H8NO+ 1 122.06 1.06 133.0648 C9H9O+ 1 133.0648 -0.01 145.0648 C10H9O+ 1 145.0648 -0.22 147.044 C9H7O2+ 1 147.0441 -0.18 152.0705 C8H10NO2+ 1 152.0706 -0.36 161.0596 C10H9O2+ 1 161.0597 -0.78 162.0913 C10H12NO+ 1 162.0913 -0.25 163.0751 C10H11O2+ 1 163.0754 -1.45 164.0706 C9H10NO2+ 1 164.0706 -0.21 173.0597 C11H9O2+ 1 173.0597 -0.32 178.0862 C10H12NO2+ 1 178.0863 -0.48 180.1017 C10H14NO2+ 1 180.1019 -0.92 190.0862 C11H12NO2+ 1 190.0863 -0.24 204.138 C13H18NO+ 1 204.1383 -1.33 207.1126 C11H15N2O2+ 1 207.1128 -1.03 208.0968 C11H14NO3+ 1 208.0968 -0.29 225.1233 C11H17N2O3+ 1 225.1234 -0.53 232.1329 C14H18NO2+ 1 232.1332 -1.49 249.1596 C14H21N2O2+ 1 249.1598 -0.78 250.1437 C14H20NO3+ 1 250.1438 -0.44 267.1704 C14H23N2O3+ 1 267.1703 0.42 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0494 56601.2 103 58.0651 9996.4 18 72.0808 82341.4 150 74.0601 195162.5 355 84.0808 3180.7 5 91.0543 4027.3 7 98.0964 100691.4 183 107.0491 6769 12 116.107 191783.5 349 119.049 9849.5 17 121.0648 15126.3 27 122.0602 2256.2 4 133.0648 27735.6 50 145.0648 237678.4 433 147.044 13045 23 152.0705 13822.8 25 161.0596 3241.7 5 162.0913 55477.3 101 163.0751 13934.6 25 164.0706 61594.9 112 173.0597 40090.5 73 178.0862 123687.1 225 180.1017 9109 16 190.0862 419492.8 764 204.138 8592.3 15 207.1126 6065.4 11 208.0968 117702.4 214 225.1233 165423 301 232.1329 4203.2 7 249.1596 18915 34 250.1437 6104.3 11 267.1704 547967 999 //