MassBank Record: EA020713



 Indomethacin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 3584
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //