ACCESSION: MSBNK-Waters-WA002586
RECORD_TITLE: Tioclomarol; LC-ESI-Q; MS; NEG; 60 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 60 V

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

PK$SPLASH: splash10-0002-0040900000-72d1247320c46918bf2f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  111 27 27
  137 51 51
  149 27 27
  153 12 12
  155 47 47
  157 12 12
  161 20 20
  187 35 35
  209 16 16
  225 215 215
  226 31 31
  227 16 16
  254 59 59
  255 12 12
  268 16 16
  269 537 537
  270 90 90
  271 39 39
  280 24 24
  290 27 27
  347 24 24
  349 16 16
  363 12 12
  445 999 999
  446 251 251
  447 725 725
  448 172 172
  449 161 161
  450 35 35
//