ACCESSION: MSBNK-Waters-WA001519
RECORD_TITLE: Tienilic acid; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
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$SMILES: OC(=O)COc(c2)c(Cl)c(Cl)c(c2)C(=O)c(c1)csc1
CH$IUPAC: InChI=1S/C13H8Cl2O4S/c14-11-8(13(18)7-3-4-20-6-7)1-2-9(12(11)15)19-5-10(16)17/h1-4,6H,5H2,(H,16,17)
CH$LINK: CAS 40180-04-9
CH$LINK: INCHIKEY FCWMZGOTKKOFPK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30204493

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 90 V

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

PK$SPLASH: splash10-03dr-0900000000-e7c40600803e95285ecc
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  106 16 16
  109 24 24
  111 999 999
  112 47 47
  113 71 71
  114 16 16
  115 16 16
  116 12 12
  118 12 12
  124 16 16
  125 16 16
  126 12 12
  131 8 8
  133 357 357
  134 8 8
  135 215 215
  136 16 16
  137 51 51
  145 47 47
  149 8 8
  153 20 20
  156 8 8
  157 12 12
  158 16 16
  159 16 16
  160 82 82
  161 24 24
  162 51 51
  163 16 16
  164 8 8
  165 16 16
  173 8 8
  174 31 31
  176 16 16
  179 8 8
  181 12 12
  187 12 12
  189 556 556
  190 31 31
  191 396 396
  192 47 47
  193 71 71
  194 20 20
  201 12 12
  202 24 24
  204 12 12
  209 8 8
  241 12 12
  247 16 16
  249 12 12
  251 8 8
  317 8 8
  319 8 8
  333 8 8
  365 12 12
  366 12 12
  369 20 20
  371 16 16
  373 8 8
  375 20 20
//