ACCESSION: MSBNK-Waters-WA000965
RECORD_TITLE: Chloroquine; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-002f-0920000000-90f3db87cbeed5fd67c6
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  100 12 12
  102 8 8
  112 39 39
  114 8 8
  116 39 39
  117 90 90
  118 8 8
  127 16 16
  128 59 59
  129 47 47
  134 16 16
  136 8 8
  138 16 16
  140 12 12
  142 149 149
  143 43 43
  144 212 212
  145 12 12
  151 27 27
  152 12 12
  153 8 8
  154 8 8
  155 51 51
  156 196 196
  157 24 24
  161 12 12
  162 39 39
  163 102 102
  164 121 121
  165 35 35
  166 31 31
  168 8 8
  169 16 16
  170 8 8
  177 27 27
  178 51 51
  179 999 999
  180 98 98
  181 341 341
  182 20 20
  190 8 8
  191 494 494
  192 63 63
  193 157 157
  194 12 12
  203 67 67
  204 12 12
  205 215 215
  206 20 20
  207 67 67
  219 8 8
  247 306 306
  248 31 31
  249 106 106
  250 8 8
  320 27 27
  322 8 8
//