ACCESSION: MSBNK-Waters-WA001520
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-03dr-0900000000-0b29f17962c3b7bd5959
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  100 12 12
  109 8 8
  111 999 999
  112 55 55
  113 51 51
  115 12 12
  118 8 8
  124 8 8
  126 8 8
  131 8 8
  133 63 63
  135 43 43
  139 12 12
  143 8 8
  145 16 16
  149 8 8
  157 12 12
  158 8 8
  159 12 12
  160 24 24
  161 24 24
  162 24 24
  163 12 12
  173 24 24
  174 8 8
  175 8 8
  183 8 8
  184 16 16
  186 8 8
  187 12 12
  189 599 599
  190 16 16
  191 427 427
  192 27 27
  193 71 71
  194 12 12
  201 16 16
  203 20 20
  205 8 8
  215 8 8
  221 12 12
  237 12 12
  239 8 8
  240 20 20
  247 86 86
  249 63 63
  250 12 12
  251 12 12
  287 8 8
  317 8 8
  319 8 8
  331 12 12
  333 12 12
  353 8 8
  365 12 12
  369 24 24
  371 16 16
  375 12 12
//