ACCESSION: MSBNK-Eawag-EA020707
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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 7500
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$SPLASH: splash10-000i-1900000000-529c521348d72ac3ac2c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.0229 C4H3+ 1 51.0229 -0.32
  55.0178 C3H3O+ 1 55.0178 -0.57
  62.9633 CClO+ 1 62.9632 0.81
  74.0151 C6H2+ 1 74.0151 -0.16
  75.023 C6H3+ 1 75.0229 0.45
  79.0179 C5H3O+ 1 79.0178 0.87
  80.0258 C5H4O+ 1 80.0257 1.05
  84.9839 C4H2Cl+ 1 84.984 -0.99
  86.9997 C4H4Cl+ 1 86.9996 0.76
  88.9787 C3H2ClO+ 1 88.9789 -2.35
  93.0335 C6H5O+ 1 93.0335 -0.01
  94.0419 C3H9ClN+ 1 94.0418 1.35
  108.0208 C6H4O2+ 2 108.0206 1.57
  110.9996 C6H4Cl+ 1 110.9996 0.23
  113.987 C5H3ClO+ 1 113.9867 2.86
  114.9945 C5H4ClO+ 1 114.9945 0.1
  129.0102 C6H6ClO+ 1 129.0102 0.01
  130.0652 C9H8N+ 1 130.0651 0.73
  131.073 C9H9N+ 1 131.073 0.3
  138.9947 C7H4ClO+ 1 138.9945 1.59
  139.0057 C9HNO+ 1 139.0053 2.91
  140.003 C7H5ClO+ 1 140.0023 4.97
  159.0686 C10H9NO+ 1 159.0679 4.49
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0151 59873.4 9
  51.0229 215312.8 34
  55.0178 11721.6 1
  62.9633 7835.4 1
  74.0151 9505.2 1
  75.023 323570.1 52
  79.0179 102748.6 16
  80.0258 75604.7 12
  84.9839 16174.3 2
  86.9997 879758.6 142
  88.9787 13808.1 2
  93.0335 38661 6
  94.0419 7279.3 1
  108.0208 10113.6 1
  110.9996 652225.3 105
  113.987 12710.8 2
  114.9945 107917.5 17
  129.0102 205549.8 33
  130.0652 8782.8 1
  131.073 104864.6 17
  138.9947 3181864.9 516
  139.0057 6153376.3 999
  140.003 47273.1 7
  159.0686 24759.5 4
//