ACCESSION: MSBNK-Waters-WA001440
RECORD_TITLE: Indomethacin; LC-ESI-Q; MS; POS; 45 V, 60 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 45 V, 60 V

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

PK$SPLASH: splash10-000i-0900000000-375fbb1aa01619b45906
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 8 8
  106 12 12
  139 999 999
  140 67 67
  141 337 337
  142 20 20
  147 8 8
  149 12 12
  159 8 8
  164 8 8
  174 114 114
  175 12 12
  184 8 8
  358 59 59
  359 8 8
  360 20 20
  396 39 39
  397 8 8
  398 16 16
//