ACCESSION: MSBNK-BAFG-CSL2311093500
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9300000000-8ea79263f7581ad29688
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  52.0216 0.6 43
  52.0306 0.5 36
  73.0093 0.5 36
  74.0179 3.1 224
  75.0262 2.6 188
  76.0207 0.7 50
  76.0336 6.1 441
  77.0415 13.8 999
  78.0369 2.5 180
  79.057 1.2 86
  81.0709 0.6 43
  102.0356 1.2 86
  103.0426 3.4 246
  104.0497 3 217
  104.0618 0.4 28
  154.9497 1.8 130
  181.9619 1.4 101
//