MassBank Record: EA020706



 Indomethacin; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA020706
RECORD_TITLE: Indomethacin; LC-ESI-ITFT; MS2; CE: 75%; 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$LINK: CHEMSPIDER 3584
AC$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 75 % (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$SPLASH: splash10-000i-1900000000-f3d47b27b5deef302e24 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0151 C4H2+ 1 50.0151 -0.43 51.0229 C4H3+ 1 51.0229 0.26 55.0178 C3H3O+ 1 55.0178 -0.2 60.984 C2H2Cl+ 1 60.984 0.92 62.9631 CClO+ 1 62.9632 -1.73 75.023 C6H3+ 1 75.0229 1.11 79.0179 C5H3O+ 1 79.0178 1.12 80.0257 C5H4O+ 1 80.0257 0.92 86.9997 C4H4Cl+ 1 86.9996 0.99 93.0334 C6H5O+ 1 93.0335 -1.09 110.9996 C6H4Cl+ 1 110.9996 -0.04 114.9947 C5H4ClO+ 1 114.9945 1.58 129.0102 C6H6ClO+ 1 129.0102 0.24 131.073 C9H9N+ 1 131.073 0.6 138.9948 C7H4ClO+ 1 138.9945 1.73 140.003 C7H5ClO+ 1 140.0023 4.47 159.068 C10H9NO+ 1 159.0679 0.97 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 50.0151 47060.2 6 51.0229 159795.7 21 55.0178 9060.7 1 60.984 10667.1 1 62.9631 10213.9 1 75.023 53179 7 79.0179 67015.9 9 80.0257 48976.1 6 86.9997 562685.8 76 93.0334 31457.1 4 110.9996 305892.6 41 114.9947 72641.9 9 129.0102 127827.5 17 131.073 92319.9 12 138.9948 7390590.3 999 140.003 32190.2 4 159.068 49486.9 6 //