ACCESSION: MSBNK-Eawag-EA029009
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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 290

CH$NAME: Sulcotrione
CH$NAME: 2-(2-chloranyl-4-methylsulfonyl-phenyl)carbonylcyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃ClO₅S
CH$EXACT_MASS: 328.0167
CH$SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(S(=O)(=O)C)cc1Cl
CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
CH$LINK: CAS 99105-77-8
CH$LINK: PUBCHEM CID:91760
CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82858
CH$LINK: COMPTOX DTXSID9058230

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 351.0066
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0245
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$SPLASH: splash10-000i-0902000000-91000fd5127fd4ccc45a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -0.95
  98.9842 CH4ClO3+ 1 98.9843 -1.8
  111.044 C6H7O2+ 1 111.0441 -0.23
  139.039 C7H7O3+ 1 139.039 0.07
  157.0495 C7H9O4+ 1 157.0495 -0.16
  171.0645 C8H11O4+ 1 171.0652 -4.12
  190.9928 C7H8ClO2S+ 1 190.9928 -0.18
  249.0317 C13H10ClO3+ 1 249.0313 1.77
  293.0475 C14H13O5S+ 1 293.0478 -1.16
  329.0242 C14H14ClO5S+ 1 329.0245 -1.06
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  68.997 15946.8 27
  98.9842 3671.5 6
  111.044 86149 148
  139.039 580570.6 999
  157.0495 116100.2 199
  171.0645 2760.2 4
  190.9928 21348.2 36
  249.0317 5909.3 10
  293.0475 62910.2 108
  329.0242 227285.8 391
//