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MassBank Record: MSBNK-Waters-WA001852

Ambroxol; LC-ESI-Q; MS; POS; 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA001852
RECORD_TITLE: Ambroxol; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ambroxol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18Br2N2O
CH$EXACT_MASS: 375.97859
CH$SMILES: OC(C2)CCC(C2)NCc(c1)c(N)c(Br)cc(Br)1
CH$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/t10-,11-
CH$LINK: CAS 18683-91-5
CH$LINK: INCHIKEY JBDGDEWWOUBZPM-XYPYZODXSA-N
CH$LINK: COMPTOX DTXSID8022583

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 12.570 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0790000000-143d60824df9e321c2bf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  103 16 16
  104 404 404
  105 39 39
  116 20 20
  156 35 35
  158 35 35
  182 43 43
  183 498 498
  184 86 86
  185 490 490
  186 35 35
  237 12 12
  262 490 490
  264 999 999
  265 24 24
  266 498 498
  267 27 27
//

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