ACCESSION: MSBNK-Athens_Univ-AU271405
RECORD_TITLE: Indomethacin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2714

CH$NAME: Indomethacin
CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆ClNO₄
CH$EXACT_MASS: 357.0767857
CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O
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$LINK: CHEBI 49662
CH$LINK: KEGG C01926
CH$LINK: PUBCHEM CID:3715
CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3584
CH$LINK: COMPTOX DTXSID9020740

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.692 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 372.2321
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-000i-0910000000-b02943a032d31592a610
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  110.9995 C6H4Cl+ 1 110.9996 -0.91
  131.071 C3H14ClNO2+ 3 131.0708 1.89
  138.9932 C7H4ClO+ 2 138.9945 -9.21
  139.9968 C6[13]CH4ClO+ 1 139.9984 -11.93
  140.9911 C7H4[37]ClO+ 1 140.9921 -7.21
  174.0882 C8H14O4+ 3 174.0887 -2.67
  243.056 C15H12ClO+ 2 243.0571 -4.7
  245.1069 C14H15NO3+ 1 245.1046 9.05
  286.096 C17H17ClNO+ 1 286.0993 -11.74
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  110.9995 460 45
  131.071 400 39
  138.9932 10120 999
  139.9968 872 86
  140.9911 2604 257
  174.0882 344 33
  243.056 404 39
  245.1069 440 43
  286.096 892 88
//