MassBank Record: SM865801



 Sulcotrione; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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 4/02/6307 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82858
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //