ACCESSION: MSBNK-Waters-WA001524
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-001i-0019000000-6dac6540b347d07d0954
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  104 8 8
  106 16 16
  110 8 8
  113 12 12
  116 55 55
  118 16 16
  120 20 20
  122 43 43
  123 51 51
  130 59 59
  132 20 20
  141 12 12
  143 8 8
  162 8 8
  165 8 8
  166 20 20
  168 12 12
  186 16 16
  192 16 16
  197 12 12
  210 8 8
  212 8 8
  217 20 20
  219 8 8
  229 39 39
  231 12 12
  240 200 200
  244 8 8
  246 8 8
  256 8 8
  272 8 8
  285 47 47
  286 16 16
  287 67 67
  288 12 12
  289 86 86
  293 8 8
  297 20 20
  302 8 8
  311 16 16
  312 27 27
  317 12 12
  318 8 8
  321 8 8
  325 8 8
  327 12 12
  331 999 999
  332 74 74
  333 807 807
  334 74 74
  335 129 129
  336 8 8
  337 35 35
  340 8 8
  341 16 16
  343 435 435
  344 39 39
  346 12 12
  347 12 12
  348 697 697
  349 137 137
  350 513 513
  351 55 55
  352 67 67
  353 39 39
  354 12 12
  355 51 51
  357 8 8
  358 12 12
  362 27 27
  364 16 16
  365 24 24
  369 35 35
  370 35 35
  371 39 39
  372 24 24
  373 16 16
  374 8 8
//