MassBank Record: AU117303

Home Search Record Index Data Privacy Imprint


Bromhexine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU117303
RECORD_TITLE: Bromhexine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.23
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 1173

CH$NAME: Bromhexine CH$NAME: 2,4-dibromo-6-[[cyclohexyl(methyl)amino]methyl]aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20Br2N2 CH$EXACT_MASS: 373.9993228 CH$SMILES: CN(Cc1cc(cc(c1N)Br)Br)C2CCCCC2 CH$IUPAC: InChI=1S/C14H20Br2N2/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17/h7-8,12H,2-6,9,17H2,1H3 CH$LINK: CAS 3572-43-8 CH$LINK: PUBCHEM CID:2442 CH$LINK: INCHIKEY OJGDCBLYJGHCIH-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2348 CH$LINK: COMPTOX DTXSID6022686
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$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 10.1 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$FOCUSED_ION: BASE_PEAK 376.9922 MS$FOCUSED_ION: PRECURSOR_M/Z 375.0066 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$SPLASH: splash10-03di-0090000000-4d3be1605bfa79609959 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 114.1262 C7H16N+ 1 114.1277 -13.14 261.8773 C6H4Br2N2+ 2 261.8736 14.12 262.8852 C6[13]CH6Br2N+ 1 262.8901 -18.64 263.8752 C5H4Br2N3+ 3 263.8766 -5.63 264.879 C5[13]CH4Br[81]BrN2+ 1 264.8754 13.51 PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 114.1262 1536 65 261.8773 13484 576 262.8852 860 36 263.8752 23360 999 264.879 572 24 //