ACCESSION: MSBNK-Waters-WA002587
RECORD_TITLE: Tioclomarol; LC-ESI-Q; MS; NEG; 45 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 45 V

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

PK$SPLASH: splash10-0002-0000900000-57a77bb55eb2f1891a86
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  137 12 12
  269 67 67
  270 12 12
  445 999 999
  446 239 239
  447 713 713
  448 168 168
  449 153 153
  450 35 35
//