ACCESSION: MSBNK-Waters-WA002584
RECORD_TITLE: Tioclomarol; LC-ESI-Q; MS; NEG; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Tioclomarol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₁₆Cl₂O₄S
CH$EXACT_MASS: 446.01464
CH$SMILES: Clc(c4)ccc(c4)C(O)CC(c(c3)sc(Cl)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1
CH$IUPAC: InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2
CH$LINK: CAS 22619-35-8
CH$LINK: INCHIKEY WRGOVNKNTPWHLZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80875354

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 19.400 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$SPLASH: splash10-0fba-0390100000-665d011d25ae035a31e2
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  111 16 16
  117 59 59
  121 35 35
  135 12 12
  137 35 35
  143 90 90
  144 12 12
  148 55 55
  149 451 451
  150 43 43
  151 27 27
  153 24 24
  155 20 20
  161 55 55
  187 125 125
  188 16 16
  195 16 16
  196 20 20
  198 39 39
  209 20 20
  213 12 12
  224 47 47
  225 999 999
  226 360 360
  227 98 98
  228 20 20
  241 12 12
  243 20 20
  245 12 12
  253 102 102
  254 654 654
  255 114 114
  256 47 47
  267 27 27
  268 71 71
  269 372 372
  270 71 71
  271 47 47
  273 12 12
  279 16 16
  280 55 55
  281 12 12
  290 27 27
  292 12 12
  347 12 12
  363 12 12
  445 219 219
  446 51 51
  447 161 161
  448 39 39
  449 35 35
//