ACCESSION: MSBNK-Waters-WA001522
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-01qa-0689000000-f8108e6406b47896cfee
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  111 999 999
  113 27 27
  118 16 16
  122 12 12
  128 8 8
  137 12 12
  144 8 8
  148 12 12
  151 8 8
  165 8 8
  167 8 8
  171 12 12
  178 8 8
  185 12 12
  187 8 8
  189 121 121
  191 102 102
  192 20 20
  193 35 35
  195 8 8
  203 47 47
  205 24 24
  215 8 8
  216 8 8
  221 12 12
  232 8 8
  240 486 486
  241 82 82
  247 419 419
  248 8 8
  249 286 286
  250 27 27
  251 51 51
  252 8 8
  255 12 12
  261 16 16
  264 8 8
  271 31 31
  273 24 24
  274 16 16
  275 16 16
  279 8 8
  281 8 8
  282 12 12
  285 86 86
  287 63 63
  289 24 24
  291 16 16
  298 8 8
  317 12 12
  326 20 20
  328 24 24
  331 740 740
  332 67 67
  333 513 513
  334 67 67
  335 121 121
  337 8 8
  339 8 8
  343 16 16
  349 12 12
  350 8 8
  353 43 43
  355 31 31
  357 12 12
  365 24 24
  369 35 35
  370 8 8
  371 27 27
  372 12 12
  373 12 12
  375 39 39
//