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MassBank Record: WA001843

Amodiaquin; LC-ESI-Q; MS; POS; 30 V

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

ACCESSION: WA001843
RECORD_TITLE: Amodiaquin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.10.25)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Amodiaquin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H22ClN3O
CH$EXACT_MASS: 355.14514
CH$SMILES: CCN(CC)Cc(c(O)3)cc(cc3)Nc(c2)c(c1)c(nc2)cc(Cl)c1
CH$IUPAC: InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
CH$LINK: CAS 86-42-0
CH$LINK: INCHIKEY OVCDSSHSILBFBN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022597

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 10.800 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 30 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a59-0197000000-616fcc9376fd442ff977
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  115 8 8
  163 24 24
  179 90 90
  180 31 31
  183 12 12
  199 43 43
  200 20 20
  283 999 999
  284 270 270
  285 376 376
  286 82 82
  287 20 20
  356 878 878
  357 180 180
  358 302 302
  359 67 67
  360 8 8
//

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