ACCESSION: MSBNK-Waters-WA000968
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0002-0394000000-811a6863cd54caddde50
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  114 35 35
  142 357 357
  143 24 24
  161 16 16
  162 8 8
  164 31 31
  166 12 12
  178 8 8
  179 94 94
  180 8 8
  181 35 35
  191 12 12
  205 24 24
  207 8 8
  247 999 999
  248 106 106
  249 349 349
  250 35 35
  320 529 529
  321 78 78
  322 192 192
  323 27 27
//