ACCESSION: MSBNK-Eawag-EA025805
RECORD_TITLE: Mesotrione; LC-ESI-ITFT; MS2; CE: 60%; 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
CH$LINK: COMPTOX DTXSID7032424

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0ufr-4940000000-3a5a7c63820279541e78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.9899 CH3OS+ 1 62.9899 -0.83
  76.0182 C5H2N+ 1 76.0182 0.19
  77.026 C5H3N+ 1 77.026 -0.01
  78.0336 C5H4N+ 1 78.0338 -2.89
  78.9848 CH3O2S+ 1 78.9848 -0.09
  79.0175 C5H3O+ 1 79.0178 -4.06
  104.013 C6H2NO+ 1 104.0131 -0.67
  107.0123 C6H3O2+ 1 107.0128 -3.89
  166.0134 C7H4NO4+ 1 166.0135 -0.57
  227.9957 C8H6NO5S+ 1 227.9961 -1.75
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  62.9899 9571.7 106
  76.0182 7936.1 88
  77.026 21808.3 242
  78.0336 3510.8 39
  78.9848 6470.4 71
  79.0175 3499.6 38
  104.013 89800.1 999
  107.0123 4189.3 46
  166.0134 13618.9 151
  227.9957 59297.3 659
//