ACCESSION: MSBNK-Eawag-EA029005
RECORD_TITLE: Sulcotrione; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 6.8 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$SPLASH: splash10-03xr-4910000000-11a3d7809d465b3f9578
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.34
  68.9971 C3HO2+ 1 68.9971 0.21
  78.9852 CH3O2S+ 1 78.9848 4.09
  97.0284 C5H5O2+ 1 97.0284 -0.16
  111.0441 C6H7O2+ 1 111.0441 0.67
  139.039 C7H7O3+ 1 139.039 0.21
  157.0496 C7H9O4+ 1 157.0495 0.16
  178.9896 C9H4ClO2+ 1 178.9894 0.82
  202.0628 C12H10O3+ 1 202.0624 1.8
  214.0625 C13H10O3+ 1 214.0624 0.35
  240.9722 C10H6ClO3S+ 1 240.9721 0.58
  246.052 C13H10O5+ 1 246.0523 -1.16
  249.0311 C13H10ClO3+ 1 249.0313 -0.84
  293.0486 C14H13O5S+ 1 293.0478 2.76
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0179 5286.3 13
  68.9971 278351.1 687
  78.9852 3950.3 9
  97.0284 11648.7 28
  111.0441 404296.6 999
  139.039 189328 467
  157.0496 41932.6 103
  178.9896 4738.2 11
  202.0628 7557.1 18
  214.0625 27782.8 68
  240.9722 24445.1 60
  246.052 14447.1 35
  249.0311 7730.4 19
  293.0486 12839.1 31
//