MassBank Record: WA001522



 Tienilic acid; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 40180-04-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 17.100 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //