ACCESSION: MSBNK-Waters-WA001523
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-001i-0139000000-1a29ce6d93719cbf65b0
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  104 12 12
  106 12 12
  111 180 180
  117 12 12
  120 8 8
  129 24 24
  131 8 8
  133 8 8
  147 12 12
  153 12 12
  169 8 8
  180 8 8
  183 8 8
  192 8 8
  199 20 20
  205 8 8
  233 8 8
  240 513 513
  241 74 74
  244 8 8
  247 59 59
  248 12 12
  249 35 35
  251 27 27
  255 8 8
  273 8 8
  283 12 12
  285 78 78
  287 71 71
  289 12 12
  291 8 8
  295 12 12
  315 8 8
  326 8 8
  328 8 8
  331 999 999
  332 71 71
  333 737 737
  334 74 74
  335 161 161
  336 16 16
  337 8 8
  339 8 8
  343 20 20
  344 16 16
  347 8 8
  348 27 27
  349 16 16
  350 16 16
  353 31 31
  355 24 24
  356 8 8
  365 24 24
  369 35 35
  371 16 16
  372 20 20
  374 8 8
  375 43 43
//