MassBank Record: EA016905



 Atenolol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016905
RECORD_TITLE: Atenolol; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-006t-3900000000-ff916216d2f4fc373c18 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -1.35 58.0651 C3H8N+ 1 58.0651 0.07 72.0807 C4H10N+ 1 72.0808 -0.5 74.06 C3H8NO+ 1 74.06 -0.41 84.0805 C5H10N+ 1 84.0808 -2.92 91.0541 C7H7+ 1 91.0542 -1.06 93.0699 C7H9+ 1 93.0699 0.04 98.0963 C6H12N+ 1 98.0964 -0.87 100.112 C6H14N+ 1 100.1121 -0.26 105.07 C8H9+ 1 105.0699 1.65 106.065 C7H8N+ 1 106.0651 -1.47 107.0491 C7H7O+ 1 107.0491 -0.76 116.1069 C6H14NO+ 1 116.107 -0.43 117.0577 C8H7N+ 1 117.0573 3.16 117.0697 C9H9+ 1 117.0699 -1.42 119.049 C8H7O+ 1 119.0491 -0.93 121.0647 C8H9O+ 1 121.0648 -0.75 122.0597 C7H8NO+ 1 122.06 -3.12 133.0648 C9H9O+ 1 133.0648 -0.31 134.0598 C8H8NO+ 1 134.06 -1.94 145.0647 C10H9O+ 1 145.0648 -0.49 147.044 C9H7O2+ 1 147.0441 -0.38 152.0703 C8H10NO2+ 1 152.0706 -1.74 162.0663 C8H8N3O+ 1 162.0662 0.81 162.091 C10H12NO+ 1 162.0913 -1.85 163.0752 C10H11O2+ 1 163.0754 -0.96 164.0705 C9H10NO2+ 1 164.0706 -0.52 173.0596 C11H9O2+ 1 173.0597 -0.79 178.086 C10H12NO2+ 1 178.0863 -1.26 190.086 C11H12NO2+ 1 190.0863 -1.24 208.0966 C11H14NO3+ 1 208.0968 -1.15 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 56.0494 89270 163 58.0651 13917 25 72.0807 103993.3 190 74.06 224461.5 410 84.0805 4847.3 8 91.0541 21634.9 39 93.0699 22839.8 41 98.0963 88168.8 161 100.112 8745.2 15 105.07 11823.3 21 106.065 6154 11 107.0491 27993.6 51 116.1069 112816 206 117.0577 4489.4 8 117.0697 12208.7 22 119.049 37648.6 68 121.0647 70126.9 128 122.0597 12250 22 133.0648 144725.5 264 134.0598 13714.7 25 145.0647 546751.4 999 147.044 39668.9 72 152.0703 17345.9 31 162.0663 27304.6 49 162.091 44831.5 81 163.0752 20918.7 38 164.0705 78944.1 144 173.0596 42650.6 77 178.086 115292.8 210 190.086 157085.2 287 208.0966 29330.9 53 //