ACCESSION: MSBNK-Waters-WA001521
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.10.22)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Tienilic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₈Cl₂O₄S
CH$EXACT_MASS: 329.95203
CH$SMILES: OC(=O)COc(c2)c(Cl)c(Cl)c(c2)C(=O)c(c1)scc1
CH$IUPAC: InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
CH$LINK: CAS 40180-04-9
CH$LINK: INCHIKEY AGHANLSBXUWXTB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4023670

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 17.100 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$SPLASH: splash10-03di-0931000000-4fa4a1a6dd9dd1fff891
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  105 8 8
  106 8 8
  109 12 12
  111 999 999
  112 39 39
  113 39 39
  123 20 20
  135 8 8
  142 8 8
  152 8 8
  158 8 8
  160 12 12
  175 8 8
  183 27 27
  184 12 12
  187 8 8
  189 376 376
  190 16 16
  191 239 239
  192 8 8
  193 31 31
  201 20 20
  203 20 20
  204 8 8
  205 16 16
  215 8 8
  216 8 8
  227 8 8
  237 8 8
  240 145 145
  241 27 27
  247 231 231
  249 165 165
  250 8 8
  251 27 27
  273 8 8
  274 8 8
  275 8 8
  285 27 27
  287 24 24
  289 8 8
  317 12 12
  326 8 8
  328 8 8
  331 90 90
  332 8 8
  333 63 63
  334 8 8
  335 12 12
  343 8 8
  353 8 8
  355 8 8
  365 8 8
  369 20 20
  371 16 16
  375 20 20
//