MassBank Record: AU110001

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Salbutamol; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU110001
RECORD_TITLE: Salbutamol; LC-ESI-QTOF; MS2; CE: 10 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 1100

CH$NAME: Salbutamol CH$NAME: Albuterol CH$NAME: 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H21NO3 CH$EXACT_MASS: 239.1521435 CH$SMILES: CC(C)(C)NCC(c1ccc(c(c1)CO)O)O CH$IUPAC: InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3 CH$LINK: CAS 18559-94-9 CH$LINK: CHEBI 2549 CH$LINK: KEGG D02147 CH$LINK: PUBCHEM CID:2083 CH$LINK: INCHIKEY NDAUXUAQIAJITI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1999 CH$LINK: COMPTOX DTXSID5021255
AC$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 10 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$CHROMATOGRAPHY: RETENTION_TIME 3.1 min AC$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 240.1591 MS$FOCUSED_ION: PRECURSOR_M/Z 240.1594 MS$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: splash10-00dl-0190000000-bec72774da692a955281 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 148.0745 C9H10NO+ 1 148.0757 -8.03 166.0856 C9H12NO2+ 1 166.0863 -3.75 167.0885 C13H11+ 2 167.0855 17.65 222.1487 C13H20NO2+ 1 222.1489 -0.73 223.1529 C12[13]CH20NO2+ 1 223.1528 0.43 240.1592 C13H22NO3+ 1 240.1594 -0.95 241.1624 C12[13]CH22NO3+ 1 241.1633 -3.98 242.1668 C12H22N2O3+ 1 242.1625 17.72 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 148.0745 3156 143 166.0856 5820 264 167.0885 612 27 222.1487 21988 999 223.1529 2476 112 240.1592 21556 979 241.1624 2340 106 242.1668 316 14 //