MassBank Record: EQ312256



 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: EQ312256
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 414.0755 MS$FOCUSED_ION: PRECURSOR_M/Z 414.075 MS$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$SPLASH: splash10-004i-9110000000-579c64350d45101c2939 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.9932 C2HO3- 1 72.9931 0.58 75.0088 C2H3O3- 1 75.0088 0.43 111.0008 C6H4Cl- 1 111.0007 0.8 156.0455 C10H6NO- 1 156.0455 0.4 157.0533 C10H7NO- 1 157.0533 -0.21 158.0611 C10H8NO- 1 158.0611 0.08 184.0403 C11H6NO2- 1 184.0404 -0.5 218.0611 C15H8NO- 1 218.0611 -0.17 252.0221 C15H7ClNO- 2 252.0222 -0.34 253.0301 C15H8ClNO- 2 253.03 0.51 254.0381 C15H9ClNO- 2 254.0378 1.08 255.0457 C15H10ClNO- 2 255.0456 0.43 266.038 C16H9ClNO- 2 266.0378 0.66 268.0536 C16H11ClNO- 2 268.0535 0.5 269.0618 C16H12ClNO- 2 269.0613 1.89 280.0169 C16H7ClNO2- 2 280.0171 -0.57 281.025 C16H8ClNO2- 2 281.0249 0.41 282.0327 C16H9ClNO2- 2 282.0327 0.04 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 72.9932 991839.2 32 75.0088 30367404.4 999 111.0008 227975.5 7 156.0455 99521 3 157.0533 410992.5 13 158.0611 3339798.8 109 184.0403 130009.5 4 218.0611 144487.2 4 252.0221 180872.8 5 253.0301 960932.3 31 254.0381 389590.8 12 255.0457 105615.5 3 266.038 59020.3 1 268.0536 110210.9 3 269.0618 93705 3 280.0169 261713 8 281.025 453406.7 14 282.0327 1515339.5 49 //