ACCESSION: MSBNK-Waters-WA001840
RECORD_TITLE: Amodiaquin; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-001i-0290000000-cba5e74ad432e0a4fe88
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  105 20 20
  117 8 8
  118 12 12
  127 8 8
  128 59 59
  129 8 8
  136 12 12
  146 8 8
  151 12 12
  153 12 12
  154 20 20
  163 78 78
  164 24 24
  165 27 27
  166 12 12
  167 51 51
  168 24 24
  169 8 8
  177 55 55
  178 8 8
  179 43 43
  180 12 12
  181 16 16
  188 39 39
  189 20 20
  190 24 24
  191 12 12
  192 16 16
  193 20 20
  201 24 24
  202 51 51
  203 43 43
  204 39 39
  205 43 43
  206 12 12
  214 16 16
  215 16 16
  216 20 20
  217 12 12
  218 16 16
  219 110 110
  220 102 102
  221 27 27
  227 8 8
  228 39 39
  229 20 20
  230 27 27
  231 12 12
  238 43 43
  239 24 24
  240 67 67
  241 16 16
  242 20 20
  243 8 8
  244 8 8
  246 8 8
  247 20 20
  248 43 43
  249 12 12
  253 35 35
  254 27 27
  255 188 188
  256 63 63
  257 67 67
  258 16 16
  265 8 8
  266 20 20
  267 16 16
  268 31 31
  269 16 16
  270 8 8
  282 8 8
  283 999 999
  284 184 184
  285 337 337
  286 55 55
  287 8 8
  356 8 8
//