ACCESSION: MSBNK-Eawag-EA029004
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01p9-0900000000-364f1a50d7e8ee4d3432
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -2.38
  68.9971 C3HO2+ 1 68.9971 -0.66
  111.0441 C6H7O2+ 1 111.0441 0.22
  139.039 C7H7O3+ 1 139.039 0.21
  157.0494 C7H9O4+ 1 157.0495 -0.61
  190.993 C7H8ClO2S+ 1 190.9928 0.81
  214.0618 C13H10O3+ 1 214.0624 -2.88
  240.9723 C10H6ClO3S+ 1 240.9721 1.04
  246.0519 C13H10O5+ 1 246.0523 -1.36
  249.0307 C13H10ClO3+ 1 249.0313 -2.24
  293.0473 C14H13O5S+ 1 293.0478 -1.88
  329.024 C14H14ClO5S+ 1 329.0245 -1.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0177 3264.2 6
  68.9971 90980.8 172
  111.0441 333930.1 633
  139.039 526295.2 999
  157.0494 128458.5 243
  190.993 16827.2 31
  214.0618 9351 17
  240.9723 5343 10
  246.0519 5965.1 11
  249.0307 8214.3 15
  293.0473 56136.9 106
  329.024 5652.9 10
//