MassBank Record: EA016907



 Atenolol; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016907
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a5a-4900000000-4d9ba2cbcfaa9a4fd7fc PK$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 0.2 74.06 C3H8NO+ 1 74.06 -0.81 77.0387 C6H5+ 1 77.0386 1.73 79.0543 C6H7+ 1 79.0542 0.67 84.0812 C5H10N+ 1 84.0808 4.81 89.0385 C7H5+ 1 89.0386 -0.52 91.0542 C7H7+ 1 91.0542 -0.07 93.0698 C7H9+ 1 93.0699 -1.15 98.0967 C6H12N+ 1 98.0964 2.49 103.0542 C8H7+ 1 103.0542 -0.36 105.0443 C6H5N2+ 1 105.0447 -3.95 105.0698 C8H9+ 1 105.0699 -0.54 106.0651 C7H8N+ 1 106.0651 -0.24 107.0491 C7H7O+ 1 107.0491 -0.29 115.0543 C9H7+ 1 115.0542 0.46 116.0492 C8H6N+ 1 116.0495 -2.2 116.1068 C6H14NO+ 1 116.107 -1.99 117.0334 C8H5O+ 1 117.0335 -0.52 117.0697 C9H9+ 1 117.0699 -1.25 119.0491 C8H7O+ 1 119.0491 -0.43 121.0645 C8H9O+ 1 121.0648 -2.24 131.0485 C9H7O+ 1 131.0491 -4.74 133.0648 C9H9O+ 1 133.0648 -0.31 134.0601 C8H8NO+ 1 134.06 0.15 145.0647 C10H9O+ 1 145.0648 -0.56 147.0445 C9H7O2+ 1 147.0441 2.68 155.0599 C10H7N2+ 1 155.0604 -3.25 162.0663 C8H8N3O+ 1 162.0662 0.75 164.0703 C9H10NO2+ 1 164.0706 -1.8 267.1714 C14H23N2O3+ 1 267.1703 3.93 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 56.0494 67227.3 249 58.0651 15491 57 72.0808 23403.9 87 74.06 79734.2 296 77.0387 19322.8 71 79.0543 31035.9 115 84.0812 5329 19 89.0385 63925.5 237 91.0542 97883.5 363 93.0698 34260.8 127 98.0967 6553 24 103.0542 11047 41 105.0443 3888.9 14 105.0698 51586.9 191 106.0651 56830.8 211 107.0491 104363.2 388 115.0543 46256.8 172 116.0492 18801.3 69 116.1068 6118.2 22 117.0334 15848.5 58 117.0697 57540.4 213 119.0491 37758.2 140 121.0645 28139.2 104 131.0485 6108.2 22 133.0648 150700.8 560 134.0601 47202.5 175 145.0647 268661.3 999 147.0445 9597.7 35 155.0599 11186 41 162.0663 16368.3 60 164.0703 4677.9 17 267.1714 4879.9 18 //