MassBank Record: KW106302



 Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW106302
RECORD_TITLE: Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1063

CH$NAME: Imazamethabenz-methyl CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H20N2O3 CH$EXACT_MASS: 288.1474 CH$SMILES: COC(=O)c1ccc(C)cc1C2=NC(=O)C(C)(N2)C(C)C CH$IUPAC: InChI=1S/C16H20N2O3/c1-9(2)16(4)15(20)17-13(18-16)12-8-10(3)6-7-11(12)14(19)21-5/h6-9H,1-5H3,(H,17,18,20) CH$LINK: CAS 81405-85-8 CH$LINK: CHEBI 6849 CH$LINK: KEGG C11494 CH$LINK: PUBCHEM CID:54744 CH$LINK: INCHIKEY FFCCBBNQPIMUJI-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 49450 CH$LINK: COMPTOX DTXSID70274059
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.605 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 289.1548 MS$FOCUSED_ION: PRECURSOR_M/Z 289.1547 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0a4i-0090000000-e48648c2ab1fe83a7245 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0964 C5H12N+ 1 86.0964 0.2 114.0914 C6H12NO+ 1 114.0913 0.92 144.0442 C9H6NO+ 1 144.0444 -1.18 160.0764 C10H10NO+ 1 160.0757 4.72 161.071 C9H9N2O+ 1 161.0709 0.09 176.0704 C10H10NO2+ 1 176.0706 -1.23 215.0815 C12H11N2O2+ 1 215.0815 -0.17 229.1336 C14H17N2O+ 1 229.1335 0.09 244.1335 C15H18NO2+ 1 244.1332 1.39 247.1076 C13H15N2O3+ 1 247.1077 -0.34 257.1282 C15H17N2O2+ 1 257.1285 -1.09 261.1593 C15H21N2O2+ 1 261.1598 -1.62 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 86.0964 1310685.9 17 114.0914 527764.4 6 144.0442 106339.3 1 160.0764 129182.3 1 161.071 687566.2 9 176.0704 1050119.1 13 215.0815 1150380.4 15 229.1336 19977542 261 244.1335 706874.7 9 247.1076 6374789 83 257.1282 76194928 999 261.1593 15016866 196 //

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