MassBank Record: EQ312206



 Acemetacin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312206
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3122

CH$NAME: Acemetacin CH$NAME: Rantudil CH$NAME: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxyacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H18ClNO6 CH$EXACT_MASS: 415.08227 CH$SMILES: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OCC(=O)O CH$IUPAC: InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25) CH$LINK: CAS 53164-05-9 CH$LINK: KEGG D01582 CH$LINK: PUBCHEM CID:1981 CH$LINK: INCHIKEY FSQKKOOTNAMONP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1904
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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$MASS_SPECTROMETRY: RESOLUTION 35000 AC$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 416.0897 MS$FOCUSED_ION: PRECURSOR_M/Z 416.0895 MS$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 1.9.6
PK$SPLASH: splash10-002r-1900000000-f0f214f31c71a92a8b3d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 75.0229 C6H3+ 1 75.0229 0.31 86.9996 C4H4Cl+ 1 86.9996 -0.16 110.9995 C6H4Cl+ 1 110.9996 -0.76 129.0103 C6H6ClO+ 1 129.0102 1.17 138.9946 C7H4ClO+ 1 138.9945 0.73 139.0058 C9HNO+ 1 139.0053 3.78 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 75.0229 620827.1 406 86.9996 109984.7 71 110.9995 230215.4 150 129.0103 837237.7 547 138.9946 1057496.2 691 139.0058 1526752.8 999 //