ACCESSION: MSBNK-Waters-WA000967
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chloroquine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₆ClN₃
CH$EXACT_MASS: 319.18153
CH$SMILES: CCN(CC)CCCC(C)Nc(c2)c(c1)c(nc2)cc(Cl)c1
CH$IUPAC: InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
CH$LINK: CAS 54-05-7
CH$LINK: INCHIKEY WHTVZRBIWZFKQO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2040446

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

PK$SPLASH: splash10-0002-0690000000-f317eb87cceee189094a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  112 8 8
  114 8 8
  140 8 8
  142 470 470
  143 39 39
  144 8 8
  151 8 8
  156 8 8
  161 8 8
  163 8 8
  164 59 59
  165 8 8
  166 16 16
  178 8 8
  179 172 172
  180 12 12
  181 55 55
  191 78 78
  192 8 8
  193 27 27
  205 24 24
  207 8 8
  247 999 999
  248 78 78
  249 364 364
  250 27 27
  320 51 51
  322 20 20
//