ACCESSION: MSBNK-Waters-WA001841
RECORD_TITLE: Amodiaquin; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-001i-0090000000-3b8e47c5e9d7c058f3f4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  122 8 8
  128 8 8
  151 12 12
  163 43 43
  165 16 16
  179 8 8
  189 12 12
  191 8 8
  202 8 8
  205 8 8
  219 12 12
  220 12 12
  240 12 12
  248 12 12
  255 55 55
  256 12 12
  257 16 16
  283 999 999
  284 184 184
  285 349 349
  286 59 59
  287 8 8
//