ACCESSION: MSBNK-Waters-WA002585
RECORD_TITLE: Tioclomarol; LC-ESI-Q; MS; NEG; 75 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 75 V

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

PK$SPLASH: splash10-00mk-0190300000-ce38018a7a95d5424edf
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  111 47 47
  113 12 12
  117 27 27
  137 78 78
  143 27 27
  148 12 12
  149 227 227
  150 20 20
  151 12 12
  153 27 27
  155 59 59
  157 16 16
  161 55 55
  187 137 137
  188 16 16
  195 16 16
  207 16 16
  209 35 35
  224 20 20
  225 960 960
  226 200 200
  227 78 78
  228 12 12
  241 12 12
  243 12 12
  245 12 12
  253 31 31
  254 517 517
  255 90 90
  256 31 31
  267 16 16
  268 74 74
  269 999 999
  270 168 168
  271 94 94
  272 12 12
  279 16 16
  280 74 74
  281 16 16
  290 63 63
  291 12 12
  292 24 24
  347 39 39
  348 12 12
  349 24 24
  363 27 27
  365 12 12
  445 541 541
  446 129 129
  447 396 396
  448 94 94
  449 86 86
  450 16 16
//