MassBank Record: WA001523



 Tienilic acid; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //