MassBank Record: EA016913



 Atenolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016913
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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$SPLASH: splash10-0532-3900000000-31769a32574200bca4e2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.17 58.0651 C3H8N+ 1 58.0651 -0.44 72.0807 C4H10N+ 1 72.0808 -1.05 74.06 C3H8NO+ 1 74.06 -0.54 77.0385 C6H5+ 1 77.0386 -0.47 79.0542 C6H7+ 1 79.0542 -0.46 84.0806 C5H10N+ 1 84.0808 -1.73 89.0385 C7H5+ 1 89.0386 -0.75 91.0542 C7H7+ 1 91.0542 -0.51 93.0698 C7H9+ 1 93.0699 -0.72 98.0964 C6H12N+ 1 98.0964 -0.67 100.112 C6H14N+ 1 100.1121 -0.26 103.0542 C8H7+ 1 103.0542 -0.74 105.0446 C6H5N2+ 1 105.0447 -1.19 105.0698 C8H9+ 1 105.0699 -0.63 106.0651 C7H8N+ 1 106.0651 -0.62 107.0491 C7H7O+ 1 107.0491 -0.76 115.0542 C9H7+ 1 115.0542 -0.67 116.0494 C8H6N+ 1 116.0495 -0.82 116.1069 C6H14NO+ 1 116.107 -0.43 117.0334 C8H5O+ 1 117.0335 -0.69 117.0574 C8H7N+ 1 117.0573 0.93 117.0698 C9H9+ 1 117.0699 -0.66 119.0491 C8H7O+ 1 119.0491 -0.6 121.0647 C8H9O+ 1 121.0648 -0.84 122.0599 C7H8NO+ 1 122.06 -1.23 131.0491 C9H7O+ 1 131.0491 -0.62 133.0647 C9H9O+ 1 133.0648 -0.76 134.0599 C8H8NO+ 1 134.06 -0.9 144.0806 C10H10N+ 1 144.0808 -1.15 145.0647 C10H9O+ 1 145.0648 -0.56 147.0439 C9H7O2+ 1 147.0441 -0.72 155.0603 C10H7N2+ 1 155.0604 -0.35 162.066 C8H8N3O+ 1 162.0662 -0.92 162.0914 C10H12NO+ 1 162.0913 0.06 190.087 C11H12NO2+ 1 190.0863 3.71 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 56.0494 47137.4 228 58.0651 6175.7 29 72.0807 17683.4 85 74.06 58106.7 282 77.0385 12083.7 58 79.0542 22524.1 109 84.0806 3514.7 17 89.0385 43952.7 213 91.0542 72704.1 353 93.0698 25826.7 125 98.0964 6391.3 31 100.112 5724.1 27 103.0542 8005.8 38 105.0446 3262.3 15 105.0698 36049.2 175 106.0651 41412 201 107.0491 86095.1 418 115.0542 40179.4 195 116.0494 13107.8 63 116.1069 2326.4 11 117.0334 11964.7 58 117.0574 4261.6 20 117.0698 46925.6 227 119.0491 25148.2 122 121.0647 21848.8 106 122.0599 7766.9 37 131.0491 6196.1 30 133.0647 106636.2 517 134.0599 35031.7 170 144.0806 3221.2 15 145.0647 205739.8 999 147.0439 10583 51 155.0603 5573.2 27 162.066 13793.1 66 162.0914 2631.2 12 190.087 3674.9 17 //