MassBank Record: SM865851



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


ACCESSION: SM865851
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 9.398 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 322.0868 MS$FOCUSED_ION: PRECURSOR_M/Z 327.0099 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$SPLASH: splash10-0006-0090000000-4907768ffcc6baaff50b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 122.07 C3H10N2O3- 1 122.0697 2.75 168.0582 C12H8O- 1 168.0581 1.03 170.0371 C11H6O2- 1 170.0373 -1.14 172.0534 C11H8O2- 1 172.053 2.18 212.0479 C13H8O3- 1 212.0479 0.25 215.0351 C12H7O4- 1 215.035 0.77 216.0429 C12H8O4- 1 216.0428 0.38 221.0278 C11H9O3S- 1 221.0278 -0.02 227.0347 C13H7O4- 1 227.035 -1.16 237.0224 C11H9O4S- 1 237.0227 -1.49 247.0432 C13H11O3S- 1 247.0434 -0.84 249.0229 C12H9O4S- 1 249.0227 0.81 263.0391 C13H11O4S- 1 263.0384 2.65 291.0334 C14H11O5S- 1 291.0333 0.42 327.0102 C14H12ClO5S- 1 327.0099 0.92 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 122.07 3062.1 3 168.0582 3307.3 4 170.0371 4191.2 5 172.0534 3719.3 4 212.0479 108262.3 131 215.0351 51783.2 62 216.0429 18288.5 22 221.0278 3379.8 4 227.0347 4325.7 5 237.0224 6895.2 8 247.0432 12635.2 15 249.0229 48494.6 58 263.0391 3050.5 3 291.0334 824014.2 999 327.0102 45841.6 55 //