ACCESSION: MSBNK-Eawag-EA029012
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-02t9-9510000000-bbb0f33ab8d533b29eb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.75
  68.9971 C3HO2+ 1 68.9971 -0.37
  78.9848 CH3O2S+ 1 78.9848 -0.97
  97.0284 C5H5O2+ 1 97.0284 -0.06
  98.9839 CH4ClO3+ 1 98.9843 -4.63
  111.044 C6H7O2+ 1 111.0441 -0.68
  139.0389 C7H7O3+ 1 139.039 -0.36
  157.0494 C7H9O4+ 1 157.0495 -0.92
  177.9809 C9H3ClO2+ 1 177.9816 -3.76
  178.9893 C9H4ClO2+ 1 178.9894 -0.58
  202.0623 C12H10O3+ 1 202.0624 -0.62
  214.062 C13H10O3+ 1 214.0624 -2.13
  240.9721 C10H6ClO3S+ 1 240.9721 0.25
  246.052 C13H10O5+ 1 246.0523 -1.04
  249.0311 C13H10ClO3+ 1 249.0313 -0.68
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0177 6010 22
  68.9971 262722 999
  78.9848 1756.4 6
  97.0284 7951.9 30
  98.9839 4328.8 16
  111.044 136980.8 520
  139.0389 25712.1 97
  157.0494 6917.9 26
  177.9809 4752.8 18
  178.9893 11906.8 45
  202.0623 4374.7 16
  214.062 20708.2 78
  240.9721 6995.2 26
  246.052 10168.6 38
  249.0311 2118 8
//