ACCESSION: MSBNK-Waters-WA001442
RECORD_TITLE: Indomethacin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 53-86-1
CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020740

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 18.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4j-0009000000-6647d52e602694461201
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  101 12 12
  122 12 12
  123 16 16
  145 12 12
  146 8 8
  163 8 8
  174 8 8
  203 8 8
  207 43 43
  217 8 8
  219 8 8
  224 20 20
  229 12 12
  236 16 16
  241 8 8
  245 8 8
  255 12 12
  261 16 16
  265 16 16
  271 27 27
  275 12 12
  279 16 16
  285 12 12
  295 12 12
  306 8 8
  315 8 8
  319 8 8
  320 8 8
  324 12 12
  326 16 16
  328 67 67
  330 12 12
  336 12 12
  341 12 12
  344 12 12
  358 999 999
  359 176 176
  360 357 357
  361 39 39
  362 24 24
  364 8 8
  365 12 12
  367 16 16
  368 16 16
  371 12 12
  375 227 227
  376 35 35
  377 125 125
  378 24 24
  379 8 8
  383 16 16
  384 16 16
  396 501 501
  397 106 106
  398 196 196
  399 35 35
  400 47 47
  402 20 20
  404 16 16
  412 12 12
  413 12 12
//