ACCESSION: MSBNK-Athens_Univ-AU251104
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2511

CH$NAME: Ambroxol
CH$NAME: 4-[(2-amino-3,5-dibromophenyl)methylamino]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₈Br₂N₂O
CH$EXACT_MASS: 375.9785874
CH$SMILES: NC1=C(CNC2CCC(O)CC2)C=C(Br)C=C1Br
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 15942-05-9
CH$LINK: CHEBI 92994
CH$LINK: PUBCHEM CID:2132
CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2047

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.652 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 284.3312
MS$FOCUSED_ION: PRECURSOR_M/Z 376.9859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-08a870355f9d2e2755a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0227 C10H3+ 2 123.0229 -2.14
  165.07 C13H9+ 1 165.0699 1.02
  166.0733 C12[13]CH9+ 1 166.0738 -3.1
  180.0808 C13H10N+ 1 180.0808 -0.11
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  123.0227 404 213
  165.07 1892 999
  166.0733 404 213
  180.0808 1076 568
//