MassBank Record: WA001524



 Tienilic acid; LC-ESI-Q; MS; POS; 15 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //