ACCESSION: MSBNK-Eawag-EA029010
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01p9-0900000000-6655b0f7fb29cccf82f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.11
  68.997 C3HO2+ 1 68.9971 -0.95
  97.0285 C5H5O2+ 1 97.0284 1.38
  98.9841 CH4ClO3+ 1 98.9843 -2.71
  111.044 C6H7O2+ 1 111.0441 -0.23
  139.0389 C7H7O3+ 1 139.039 -0.36
  157.0494 C7H9O4+ 1 157.0495 -0.67
  171.0652 C8H11O4+ 1 171.0652 -0.03
  190.9926 C7H8ClO2S+ 1 190.9928 -1.07
  202.0633 C12H10O3+ 1 202.0624 4.28
  214.0623 C13H10O3+ 1 214.0624 -0.91
  230.0565 C13H10O4+ 1 230.0574 -3.96
  240.9717 C10H6ClO3S+ 1 240.9721 -1.37
  246.0515 C13H10O5+ 1 246.0523 -2.99
  249.0302 C13H10ClO3+ 1 249.0313 -4.21
  283.019 C13H12ClO3S+ 1 283.019 -0.21
  293.0474 C14H13O5S+ 1 293.0478 -1.3
  329.0241 C14H14ClO5S+ 1 329.0245 -1.09
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0177 3369.6 7
  68.997 63077.8 142
  97.0285 3284.9 7
  98.9841 7535 17
  111.044 253245.1 572
  139.0389 441859.8 999
  157.0494 101665.2 229
  171.0652 2365.9 5
  190.9926 9107.5 20
  202.0633 1993.5 4
  214.0623 9644.1 21
  230.0565 2674.2 6
  240.9717 5635.4 12
  246.0515 3190.9 7
  249.0302 6069.6 13
  283.019 6483.6 14
  293.0474 42151.7 95
  329.0241 2933.6 6
//