MassBank Record: SM849201



 Ambroxol; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //