MassBank Record: EQ312253



 Acemetacin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ312253
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-004i-9010000000-7313a9e1ea4e6eadd36a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 72.9932 C2HO3- 1 72.9931 0.86 75.0088 C2H3O3- 1 75.0088 0.03 111.0007 C6H4Cl- 1 111.0007 0.44 153.0111 C8H6ClO- 1 153.0113 -1.28 157.0533 C10H7NO- 1 157.0533 0.05 158.0611 C10H8NO- 1 158.0611 -0.11 254.038 C15H9ClNO- 2 254.0378 0.73 255.0457 C15H10ClNO- 2 255.0456 0.2 268.0534 C16H11ClNO- 2 268.0535 -0.09 269.0614 C16H12ClNO- 2 269.0613 0.41 270.0696 C16H13ClNO- 2 270.0691 1.79 282.0326 C16H9ClNO2- 2 282.0327 -0.35 297.0561 C17H12ClNO2- 2 297.0562 -0.35 312.0798 C18H15ClNO2- 2 312.0797 0.42 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 72.9932 587683.7 9 75.0088 62298269.4 999 111.0007 532446.9 8 153.0111 126343.5 2 157.0533 186331.2 2 158.0611 1477858.8 23 254.038 254157.2 4 255.0457 1331329.6 21 268.0534 205947.6 3 269.0614 1071623.2 17 270.0696 266078.8 4 282.0326 2439182.6 39 297.0561 3105958 49 312.0798 207267.7 3 //