ACCESSION: MSBNK-Waters-WA000969
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-00di-0209000000-52baee7b914fe967f2ac
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  114 8 8
  142 20 20
  147 12 12
  161 231 231
  162 47 47
  167 24 24
  179 12 12
  181 67 67
  182 16 16
  247 102 102
  248 8 8
  249 31 31
  264 8 8
  292 8 8
  320 999 999
  321 153 153
  322 360 360
  323 51 51
//