MassBank Record: AU110204

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Mabuterol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110204
RECORD_TITLE: Mabuterol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1102

CH$NAME: Mabuterol CH$NAME: 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H18ClF3N2O CH$EXACT_MASS: 310.1059755 CH$SMILES: CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O CH$IUPAC: InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3 CH$LINK: CAS 56341-08-3 CH$LINK: PUBCHEM CID:3995 CH$LINK: INCHIKEY JSJCTEKTBOKRST-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3857 CH$LINK: COMPTOX DTXSID3048283
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 5.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 311.1139 MS$FOCUSED_ION: PRECURSOR_M/Z 311.1133 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-0uyi-0490000000-0cda70135ffbeee4d125 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 116.0491 C8H6N+ 4 116.0495 -3.38 131.0597 C8H7N2+ 6 131.0604 -5.03 132.0678 C8H8N2+ 6 132.0682 -2.97 133.0729 C7[13]CH8N2+ 1 133.0721 6.28 134.0393 C8H5FN+ 4 134.0401 -5.88 135.0477 C8H6FN+ 4 135.0479 -1.13 142.0523 C9H6N2+ 6 142.0525 -1.95 154.0456 C8H6F2N+ 6 154.0463 -4.43 161.0509 C9H6FN2+ 7 161.051 -0.48 162.0583 C9H7FN2+ 6 162.0588 -2.88 166.0294 C8H7ClN2+ 8 166.0292 0.94 168.0209 C8H7ClNO+ 7 168.0211 -0.99 168.0447 C8H9ClN2+ 9 168.0449 -0.9 170.0162 C11H3FO+ 5 170.0162 -0.51 170.0406 C8H6F2NO+ 5 170.0412 -3.3 172.0131 C8H3F3O+ 9 172.0131 0.47 174.0518 C8H7F3N+ 6 174.0525 -3.9 181.057 C9H7F2N2+ 7 181.0572 -1.16 182.064 C9H8F2N2+ 7 182.065 -5.29 183.0681 C8[13]CH8F2N2+ 1 183.0689 -4.67 185.0442 C9H6F3N+ 6 185.0447 -2.54 186.0513 C9H7F3N+ 5 186.0525 -6.4 190.0228 C8H7ClF2N+ 8 190.023 -0.8 191.0273 C7[13]CH7ClF2N+ 1 191.0269 2.4 192.0204 C8H7[37]ClF2N+ 1 192.0206 -0.93 197.0276 C9H7ClFN2+ 8 197.0276 -0.4 198.0305 C11[13]CH4FNO+ 1 198.031 -3 199.0245 C9H7[37]ClFN2+ 1 199.0252 -3.43 200.0075 C9H5ClF2N+ 7 200.0073 0.78 201.0633 C9H8F3N2+ 6 201.0634 -0.77 202.0713 C9H9F3N2+ 7 202.0712 0.23 203.0741 C8[13]CH9F3N2+ 1 203.0751 -5.25 208.0133 C8H6ClF3N+ 7 208.0135 -0.93 217.0339 C9H8ClF2N2+ 6 217.0339 0.28 218.0374 C12H9ClNO+ 7 218.0367 3.16 219.0309 C11H8ClN2O+ 7 219.032 -4.84 220.033 C12H9[37]ClNO+ 1 220.0343 -5.94 237.0401 C9H9ClF3N2+ 4 237.0401 0.11 238.0436 C11[13]CH6F3NO+ 1 238.0435 0.26 239.0382 C9H9[37]ClF3N2+ 1 239.0377 2.3 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 116.0491 664 6 131.0597 1720 15 132.0678 11676 106 133.0729 1220 11 134.0393 808 7 135.0477 796 7 142.0523 596 5 154.0456 2004 18 161.0509 2916 26 162.0583 2784 25 166.0294 992 9 168.0209 648 5 168.0447 2328 21 170.0162 1824 16 170.0406 764 6 172.0131 652 5 174.0518 2004 18 181.057 35352 322 182.064 18612 169 183.0681 1128 10 185.0442 632 5 186.0513 576 5 190.0228 24076 219 191.0273 1692 15 192.0204 4544 41 197.0276 13836 126 198.0305 1164 10 199.0245 3464 31 200.0075 2816 25 201.0633 19304 175 202.0713 109632 999 203.0741 5232 47 208.0133 752 6 217.0339 76728 699 218.0374 4660 42 219.0309 15048 137 220.033 576 5 237.0401 13216 120 238.0436 804 7 239.0382 2924 26 //