ACCESSION: MSBNK-Waters-WA001439
RECORD_TITLE: Indomethacin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-000i-0900000000-2edf0c356b270f426f9d
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 12 12
  109 8 8
  111 262 262
  112 12 12
  113 110 110
  115 12 12
  117 8 8
  118 8 8
  121 8 8
  122 24 24
  129 27 27
  130 8 8
  131 43 43
  139 999 999
  140 59 59
  141 360 360
  142 16 16
  152 8 8
  159 12 12
  184 47 47
  213 8 8
  396 71 71
  397 12 12
  398 31 31
  412 8 8
//