ACCESSION: MSBNK-Eawag-EA020712
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-000i-0900000000-3a2c27afaa406477bb36
PK$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
  55.0179 C3H3O+ 1 55.0178 0.52
  75.0229 C6H3+ 1 75.0229 0.18
  79.0178 C5H3O+ 1 79.0178 0.11
  80.0257 C5H4O+ 1 80.0257 0.3
  86.9996 C4H4Cl+ 1 86.9996 0.41
  93.0336 C6H5O+ 2 93.0335 0.74
  108.0203 C6H4O2+ 1 108.0206 -2.51
  110.9996 C6H4Cl+ 1 110.9996 -0.13
  114.9946 C5H4ClO+ 1 114.9945 0.27
  129.0102 C6H6ClO+ 1 129.0102 0.01
  131.073 C9H9N+ 1 131.073 0.22
  138.9946 C7H4ClO+ 1 138.9945 0.44
  139.0055 C9HNO+ 1 139.0053 2.05
  140.0029 C7H5ClO+ 1 140.0023 3.76
  159.0679 C10H9NO+ 1 159.0679 0.03
  174.0916 C11H12NO+ 1 174.0913 1.78
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  50.0151 15796.1 3
  51.0229 76928.9 19
  55.0179 4461.6 1
  75.0229 21677 5
  79.0178 32926.1 8
  80.0257 18311.7 4
  86.9996 286544.4 72
  93.0336 16080 4
  108.0203 4496.3 1
  110.9996 143257.4 36
  114.9946 35482.9 8
  129.0102 73670.5 18
  131.073 56862.1 14
  138.9946 3969663.5 999
  139.0055 2141358.5 538
  140.0029 18564 4
  159.0679 23803 5
  174.0916 23697.2 5
//