MassBank Record: WA001441



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

ACCESSION: WA001441
RECORD_TITLE: Indomethacin; LC-ESI-Q; MS; POS; 30 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$NAME: Indomethacin CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H16ClNO4 CH$EXACT_MASS: 357.07679 CH$SMILES: COc(c3)cc(c(CC(O)=O)1)c(c3)n(C(=O)c(c2)ccc(Cl)c2)c(C)1 CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) CH$LINK: CAS 53-86-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.000 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: splash10-0a4r-0709000000-266c4d526275ab94d499 PK$NUM_PEAK: 94 PK$PEAK: m/z int. rel.int. 100 12 12 102 35 35 104 98 98 106 39 39 109 8 8 113 67 67 119 16 16 121 16 16 122 51 51 127 12 12 129 8 8 133 20 20 139 893 893 140 55 55 141 294 294 142 51 51 143 8 8 144 8 8 153 8 8 155 8 8 157 8 8 158 12 12 162 8 8 163 20 20 164 12 12 165 12 12 169 8 8 174 321 321 175 47 47 179 8 8 182 8 8 187 16 16 189 16 16 190 16 16 191 8 8 194 12 12 196 12 12 197 8 8 209 12 12 213 20 20 219 24 24 222 16 16 223 8 8 235 8 8 237 8 8 245 16 16 247 8 8 248 8 8 252 8 8 261 16 16 268 24 24 270 8 8 275 8 8 280 8 8 282 8 8 285 8 8 291 12 12 294 8 8 304 12 12 312 16 16 314 8 8 319 8 8 320 20 20 322 8 8 328 55 55 329 16 16 330 24 24 331 8 8 349 8 8 351 8 8 358 999 999 359 219 219 360 400 400 361 82 82 362 12 12 367 12 12 373 8 8 375 51 51 376 8 8 377 8 8 380 12 12 382 8 8 385 16 16 386 12 12 387 8 8 392 12 12 396 262 262 397 82 82 398 129 129 399 24 24 400 31 31 402 16 16 412 24 24 414 12 12 //