ACCESSION: MSBNK-Athens_Univ-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 water:methanol 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
//