MassBank Record: EA025806



 Mesotrione; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA025806
RECORD_TITLE: Mesotrione; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 258

CH$NAME: Mesotrione CH$NAME: 2-[4-(methanesulfonyl)-2-nitrobenzoyl]cyclohexane-1,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H13NO7S CH$EXACT_MASS: 339.0407 CH$SMILES: C1(C(C(CCC1)=O)C(c1c(cc(cc1)S(=O)(=O)C)[N+](=O)[O-])=O)=O CH$IUPAC: InChI=1S/C14H13NO7S/c1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 CH$LINK: CAS 104206-82-8 CH$LINK: CHEBI 38321 CH$LINK: PUBCHEM CID:175967 CH$LINK: INCHIKEY KPUREKXXPHOJQT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 153301
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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 6.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 362.0308 MS$FOCUSED_ION: PRECURSOR_M/Z 340.0485 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$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0ufr-6900000000-25b7278da99b9e910c8e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 62.99 CH3OS+ 1 62.9899 1.87 76.018 C5H2N+ 1 76.0182 -2.44 77.026 C5H3N+ 1 77.026 0.64 78.0336 C5H4N+ 1 78.0338 -2.63 78.9848 CH3O2S+ 1 78.9848 -0.85 104.013 C6H2NO+ 1 104.0131 -0.58 107.0127 C6H3O2+ 1 107.0128 -0.15 154.9795 C6H3O3S+ 1 154.9797 -1.82 166.0133 C7H4NO4+ 1 166.0135 -1.17 227.9968 C8H6NO5S+ 1 227.9961 2.98 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 62.99 6883.4 125 76.018 16341.1 297 77.026 16605.5 302 78.0336 3797.4 69 78.9848 6061 110 104.013 54872.3 999 107.0127 3446.3 62 154.9795 8085.3 147 166.0133 4930.9 89 227.9968 2962.1 53 //