ACCESSION: MSBNK-CASMI_2016-SM849201
RECORD_TITLE: Ambroxol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8492

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$EXACT_MASS: 375.97859
CH$SMILES: NC1=C(Br)C=C(Br)C=C1CNC1CCC(O)CC1
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$LINK: PUBCHEM CID:2132
CH$LINK: INCHIKEY JBDGDEWWOUBZPM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2047

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.782 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 264.1756
MS$FOCUSED_ION: PRECURSOR_M/Z 376.9859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03di-0192000000-e763f5c427d838f875b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0699 C6H9+ 1 81.0699 0.18
  98.0601 C5H8NO+ 1 98.06 0.52
  104.0496 C7H6N+ 1 104.0495 1.25
  116.1071 C6H14NO+ 1 116.107 0.73
  166.0743 C8H10N2O2+ 1 166.0737 4.03
  182.968 C7H6BrN+ 1 182.9678 0.83
  261.8863 C7H6Br2N+ 1 261.8861 0.42
  376.9863 C13H19Br2N2O+ 1 376.9859 1.02
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  81.0699 13116.7 29
  98.0601 21827.1 48
  104.0496 5330.2 11
  116.1071 35175.6 77
  166.0743 15634 34
  182.968 20827 46
  261.8863 451792.8 999
  376.9863 103132.3 228
//