MassBank Record: AU108404

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Ethopabate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU108404
RECORD_TITLE: Ethopabate; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1084

CH$NAME: Ethopabate CH$NAME: methyl 4-acetamido-2-ethoxybenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H15NO4 CH$EXACT_MASS: 237.1001080 CH$SMILES: CCOc1cc(ccc1C(=O)OC)NC(=O)C CH$IUPAC: InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14) CH$LINK: CAS 59-06-3 CH$LINK: KEGG D08916 CH$LINK: PUBCHEM CID:6034 CH$LINK: INCHIKEY GOVWOKSKFSBNGD-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5812 CH$LINK: COMPTOX DTXSID6046264
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B 90:10 methanol:water with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 238.1074 MS$FOCUSED_ION: PRECURSOR_M/Z 238.1074 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-000i-0900000000-0dd8b9d6db2b0b64b521 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0576 C8H7N+ 2 117.0573 2.38 118.0642 C8H8N+ 2 118.0651 -7.42 136.0388 C7H6NO2+ 1 136.0393 -4 136.0753 C8H10NO+ 2 136.0757 -3.07 137.0232 C7H5O3+ 2 137.0233 -1.24 137.0423 C6[13]CH6NO2+ 1 137.0432 -6.77 146.0598 C9H8NO+ 2 146.06 -1.68 164.0701 C9H10NO2+ 1 164.0706 -3.14 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 117.0576 772 7 118.0642 880 8 136.0388 102276 999 136.0753 5920 57 137.0232 3416 33 137.0423 4792 46 146.0598 2584 25 164.0701 4508 44 //