ACCESSION: MSBNK-BAFG-CSL2311093506
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ambroxol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₃H₁₈Br₂N₂O
CH$EXACT_MASS: 375.9786
CH$SMILES: Nc1c(Br)cc(Br)cc1CNC2CCC(O)CC2
CH$IUPAC: InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2
CH$LINK: CAS 18683-91-5
CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.498 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 376.9859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0fb9-9800000000-a1b1fb40af49203e12b7
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.029 6.9 210
  52.0243 0.7 21
  53.0441 0.5 15
  74.0189 1.1 33
  75.0255 3.8 115
  76.0208 0.9 27
  76.0329 5.7 173
  77.0412 32.8 999
  77.0829 0.5 15
  78.0363 5.4 164
  79.0561 1.9 57
  81.0714 2.8 85
  102.0346 2.9 88
  103.0415 8.6 261
  104.0497 26.9 819
  130.0386 0.7 21
  154.9469 4.2 127
  155.9561 2.6 79
  181.9589 11.1 338
  182.9678 2.5 76
  261.8865 0.6 18
//