MassBank Record: WA002585



 Tioclomarol; LC-ESI-Q; MS; NEG; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002585
RECORD_TITLE: Tioclomarol; LC-ESI-Q; MS; NEG; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Tioclomarol CH$COMPOUND_CLASS: N/A CH$FORMULA: C22H16Cl2O4S CH$EXACT_MASS: 446.01464 CH$SMILES: Clc(c4)ccc(c4)C(O)CC(c(c3)sc(Cl)c3)C(C(=O)1)=C(O)c(c2)c(ccc2)O1 CH$IUPAC: InChI=1S/C22H16Cl2O4S/c23-13-7-5-12(6-8-13)16(25)11-15(18-9-10-19(24)29-18)20-21(26)14-3-1-2-4-17(14)28-22(20)27/h1-10,15-16,25-26H,11H2 CH$LINK: CAS 22619-35-8
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 19.400 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00mk-0190300000-ce38018a7a95d5424edf PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 111 47 47 113 12 12 117 27 27 137 78 78 143 27 27 148 12 12 149 227 227 150 20 20 151 12 12 153 27 27 155 59 59 157 16 16 161 55 55 187 137 137 188 16 16 195 16 16 207 16 16 209 35 35 224 20 20 225 960 960 226 200 200 227 78 78 228 12 12 241 12 12 243 12 12 245 12 12 253 31 31 254 517 517 255 90 90 256 31 31 267 16 16 268 74 74 269 999 999 270 168 168 271 94 94 272 12 12 279 16 16 280 74 74 281 16 16 290 63 63 291 12 12 292 24 24 347 39 39 348 12 12 349 24 24 363 27 27 365 12 12 445 541 541 446 129 129 447 396 396 448 94 94 449 86 86 450 16 16 //