ACCESSION: MSBNK-Eawag-EA029006
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-02t9-9610000000-b4655e61a22acd54a722
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.47
  68.9971 C3HO2+ 1 68.9971 -0.52
  78.9848 CH3O2S+ 1 78.9848 -0.21
  97.0284 C5H5O2+ 1 97.0284 0.15
  98.9848 CH4ClO3+ 1 98.9843 4.57
  111.044 C6H7O2+ 1 111.0441 -0.32
  139.0389 C7H7O3+ 1 139.039 -0.36
  157.0492 C7H9O4+ 1 157.0495 -2.13
  177.9814 C9H3ClO2+ 1 177.9816 -0.89
  178.989 C9H4ClO2+ 1 178.9894 -2.2
  202.0626 C12H10O3+ 1 202.0624 0.76
  214.0625 C13H10O3+ 1 214.0624 0.3
  240.9719 C10H6ClO3S+ 1 240.9721 -0.74
  246.052 C13H10O5+ 1 246.0523 -1.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.0178 8585.5 21
  68.9971 390279.2 999
  78.9848 4787.9 12
  97.0284 11163.3 28
  98.9848 3207.4 8
  111.044 219098.9 560
  139.0389 46449.5 118
  157.0492 11400.2 29
  177.9814 5594.9 14
  178.989 19678.2 50
  202.0626 6876.3 17
  214.0625 34560.6 88
  240.9719 13982.3 35
  246.052 17513.5 44
//