ACCESSION: MSBNK-BAFG-CSL2311093513
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fb9-9300000000-62a57f91fde81d885e37
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0287 10.5 485
  52.0235 0.8 37
  74.0183 2 92
  75.0129 0.7 32
  75.0246 3.7 171
  76.0207 0.7 32
  76.0326 5.2 240
  77.0409 21.6 999
  78.0365 3.5 161
  79.0563 1.3 60
  81.0705 1.3 60
  102.0339 2.5 115
  103.0411 4.2 194
  104.049 8.1 374
  154.947 3.2 148
  181.9578 3.3 152
  182.9593 0.6 27
//