ACCESSION: MSBNK-Waters-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: 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 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
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  144 8 8
  153 8 8
  155 8 8
  157 8 8
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  162 8 8
  163 20 20
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  165 12 12
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  182 8 8
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  213 20 20
  219 24 24
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  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
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  304 12 12
  312 16 16
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  319 8 8
  320 20 20
  322 8 8
  328 55 55
  329 16 16
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  349 8 8
  351 8 8
  358 999 999
  359 219 219
  360 400 400
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  402 16 16
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  414 12 12
//