ACCESSION: MSBNK-CASMI_2016-SM865801
RECORD_TITLE: Sulcotrione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8658

CH$NAME: Sulcotrione
CH$NAME: 2-(2-chloro-4-methylsulfonylbenzoyl)cyclohexane-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃ClO₅S
CH$EXACT_MASS: 328.01722
CH$SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1
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$LINK: CHEBI 83465
CH$LINK: PUBCHEM CID:91760
CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82858
CH$LINK: COMPTOX DTXSID9058230

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.260 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 252.1228
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-06vi-2904000000-e517f1a9e5caa10f37ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.018 C3H3O+ 1 55.0178 3.7
  68.9972 C3HO2+ 1 68.9971 0.98
  78.9848 CH3O2S+ 1 78.9848 0.27
  83.0491 C5H7O+ 1 83.0491 -0.3
  87.0441 C4H7O2+ 1 87.0441 0.85
  97.0284 C5H5O2+ 1 97.0284 -0.05
  98.9841 CH4ClO3+ 1 98.9843 -2.06
  111.044 C6H7O2+ 1 111.0441 -0.12
  139.0389 C7H7O3+ 1 139.039 -0.52
  157.0495 C7H9O4+ 1 157.0495 -0.03
  159.0538 C3H12ClN2O3+ 1 159.0531 4.64
  171.0651 C8H11O4+ 1 171.0652 -0.37
  178.9899 C9H4ClO2+ 1 178.9894 2.8
  190.9927 C7H8ClO2S+ 1 190.9928 -0.43
  202.0623 C12H10O3+ 1 202.0624 -0.55
  214.0624 C13H10O3+ 1 214.0624 -0.18
  215.0697 C13H11O3+ 1 215.0703 -2.57
  230.0574 C13H10O4+ 1 230.0574 0.23
  231.0648 C13H11O4+ 1 231.0652 -1.66
  240.972 C10H6ClO3S+ 1 240.9721 -0.23
  246.0524 C13H10O5+ 1 246.0523 0.56
  249.0312 C13H10ClO3+ 1 249.0313 -0.29
  250.0388 C13H11ClO3+ 1 250.0391 -1.42
  283.0189 C13H12ClO3S+ 1 283.019 -0.47
  293.0478 C14H13O5S+ 1 293.0478 -0.14
  311.0136 C14H12ClO4S+ 1 311.0139 -0.96
  329.0245 C14H14ClO5S+ 1 329.0245 0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.018 107943.4 10
  68.9972 4588186.5 461
  78.9848 120406.8 12
  83.0491 27562.1 2
  87.0441 16450 1
  97.0284 201543 20
  98.9841 69840.4 7
  111.044 5717078.5 575
  139.0389 3591190.2 361
  157.0495 7694986.5 774
  159.0538 18396.3 1
  171.0651 650187.4 65
  178.9899 29028.2 2
  190.9927 216624.4 21
  202.0623 90690.5 9
  214.0624 267716.1 26
  215.0697 40645.5 4
  230.0574 63510.6 6
  231.0648 19983.1 2
  240.972 118185.7 11
  246.0524 154616.1 15
  249.0312 161635.4 16
  250.0388 33517.5 3
  283.0189 48059.2 4
  293.0478 910840.6 91
  311.0136 23844.3 2
  329.0245 9923007 999
//