ACCESSION: MSBNK-Eawag-EA020713
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 207

CH$NAME: Indomethacin
CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₆ClNO₄
CH$EXACT_MASS: 357.0768
CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C3=CC=C(Cl)C=C3)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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 358.0852
MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-000i-1900000000-30707a04c6d14ccc1494
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.63
  51.0229 C4H3+ 1 51.0229 0.07
  55.0178 C3H3O+ 1 55.0178 -0.02
  60.984 C2H2Cl+ 1 60.984 0.59
  62.9633 CClO+ 1 62.9632 1.13
  74.0152 C6H2+ 1 74.0151 1.47
  75.023 C6H3+ 1 75.0229 0.71
  79.0179 C5H3O+ 1 79.0178 0.62
  80.0257 C5H4O+ 1 80.0257 0.8
  84.9841 C4H2Cl+ 1 84.984 1.72
  86.9997 C4H4Cl+ 1 86.9996 0.99
  88.9789 C3H2ClO+ 1 88.9789 0.13
  93.0336 C6H5O+ 2 93.0335 0.95
  94.0414 C3H9ClN+ 2 94.0418 -4.71
  108.0207 C6H4O2+ 2 108.0206 1.38
  110.9997 C6H4Cl+ 1 110.9996 0.59
  113.9867 C5H3ClO+ 1 113.9867 -0.03
  114.9946 C5H4ClO+ 1 114.9945 0.71
  128.0023 C6H5ClO+ 1 128.0023 -0.58
  129.0102 C6H6ClO+ 1 129.0102 0.4
  131.073 C9H9N+ 1 131.073 0.38
  138.9947 C7H4ClO+ 1 138.9945 1.38
  139.0057 C9HNO+ 1 139.0053 3.13
  140.0028 C7H5ClO+ 1 140.0023 3.47
  159.0678 C10H9NO+ 1 159.0679 -0.16
  174.0918 C11H12NO+ 1 174.0913 2.75
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  50.0151 24767.1 9
  51.0229 92211.7 33
  55.0178 5438.4 1
  60.984 2906.2 1
  62.9633 6792.8 2
  74.0152 3318.8 1
  75.023 128595.6 46
  79.0179 42154.3 15
  80.0257 30731.1 11
  84.9841 5946.6 2
  86.9997 365171 133
  88.9789 5739.5 2
  93.0336 17885.3 6
  94.0414 4262.8 1
  108.0207 6280 2
  110.9997 275767.7 100
  113.9867 3217.4 1
  114.9946 42994.2 15
  128.0023 2942 1
  129.0102 92845.1 33
  131.073 44085.2 16
  138.9947 1359362 496
  139.0057 2735446.9 999
  140.0028 21640.7 7
  159.0678 10456.9 3
  174.0918 3616.4 1
//