MassBank Record: UF407601



 Atenolol; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF407601
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 55; 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 55 (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: splash10-8z20000000-618ffd9706a09b5a63a3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.0808 C4H10N+ 1 72.0808 0.04 74.06 C3H8NO+ 1 74.06 0.06 91.0542 C7H7+ 1 91.0542 0.04 93.0698 C7H9+ 1 93.0699 -0.43 98.0965 C6H12N+ 1 98.0964 0.65 107.0492 C7H7O+ 1 107.0491 0.83 116.1071 C6H14NO+ 1 116.107 0.65 117.0701 C9H9+ 1 117.0699 1.81 119.0492 C8H7O+ 1 119.0491 0.84 121.0649 C8H9O+ 1 121.0648 1.15 122.0601 C7H8NO+ 1 122.06 0.7 133.0649 C9H9O+ 1 133.0648 0.69 134.0601 C8H8NO+ 1 134.06 0.69 145.0649 C10H9O+ 1 145.0648 0.86 147.0441 C9H7O2+ 1 147.0441 0.54 162.0663 C8H8N3O+ 1 162.0662 0.67 162.0915 C10H12NO+ 1 162.0913 1.2 163.0753 C10H11O2+ 1 163.0754 -0.11 164.0709 C9H10NO2+ 1 164.0706 1.55 173.06 C11H9O2+ 1 173.0597 1.46 178.0864 C10H12NO2+ 1 178.0863 0.87 190.0865 C11H12NO2+ 1 190.0863 1.04 208.0971 C11H14NO3+ 1 208.0968 1.15 225.1235 C11H17N2O3+ 1 225.1234 0.61 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 72.0808 19326.6 143 74.06 55769.8 413 91.0542 3259.1 24 93.0698 2580.4 19 98.0965 26818 198 107.0492 7092.4 52 116.1071 38434.6 285 117.0701 2286.6 16 119.0492 7606.5 56 121.0649 15521 115 122.0601 2172.8 16 133.0649 30984.2 229 134.0601 1833 13 145.0649 134676.9 999 147.0441 9166.2 67 162.0663 4976.6 36 162.0915 15081 111 163.0753 6015.2 44 164.0709 27284.9 202 173.06 11788.8 87 178.0864 43693.2 324 190.0865 66206.7 491 208.0971 13817.5 102 225.1235 10976.6 81 //