ACCESSION: MSBNK-Waters-WA001443
RECORD_TITLE: Indomethacin; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-03di-0009000000-7045c571e86218f449b4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  121 8 8
  268 8 8
  269 8 8
  270 39 39
  271 8 8
  272 12 12
  297 16 16
  299 12 12
  312 999 999
  313 192 192
  314 380 380
  315 67 67
  316 16 16
  331 8 8
  332 31 31
  344 8 8
  356 239 239
  357 55 55
  358 94 94
  359 27 27
  381 16 16
  392 82 82
  393 12 12
  394 55 55
  395 16 16
  396 8 8
  408 8 8
//