MassBank Record: KW106303



 Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW106303
RECORD_TITLE: Imazamethabenz-methyl; LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [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 II AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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-f946da465041285e76d4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0965 C5H12N+ 1 86.0964 0.47 114.0913 C6H12NO+ 1 114.0913 -0.55 144.0447 C9H6NO+ 1 144.0444 2 161.0711 C9H9N2O+ 1 161.0709 0.75 176.0707 C10H10NO2+ 1 176.0706 0.42 215.0815 C12H11N2O2+ 1 215.0815 0.11 229.1335 C14H17N2O+ 1 229.1335 -0.18 244.1333 C15H18NO2+ 1 244.1332 0.27 247.1078 C13H15N2O3+ 1 247.1077 0.22 257.1283 C15H17N2O2+ 1 257.1285 -0.5 261.1593 C15H21N2O2+ 1 261.1598 -1.62 289.1547 C16H21N2O3+ 1 289.1547 -0.02 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 86.0965 1204794.6 16 114.0913 504555.5 6 144.0447 101666.1 1 161.0711 558116.2 7 176.0707 911931.2 12 215.0815 1205828.9 16 229.1335 18551566 253 244.1333 747105.7 10 247.1078 6379246 87 257.1283 73071632 999 261.1593 14961715 204 289.1547 301390.2 4 //

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