MassBank Record: MSBNK-BAFG-CSL2311093511
ACCESSION: MSBNK-BAFG-CSL2311093511
RECORD_TITLE: Ambroxol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0ue9-2910000000-f9c3dfd4f7df7dc0724e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
51.0274 1.1 14
75.0263 1 13
76.0326 2.1 28
77.0416 22.6 305
78.036 4.3 58
79.0575 2 27
81.0718 5.4 72
102.0344 2.2 29
103.0426 6.2 83
104.05 74 999
154.949 2.8 37
155.9561 8.9 120
181.9594 29.8 402
182.9668 43.8 591
234.8746 0.7 9
261.8848 23 310
//