MassBank Record: UF401304



 Sulcotrione; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401304
RECORD_TITLE: Sulcotrione; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4013

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$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(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 2/4/6307 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 82858
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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.259 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1325 MS$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 2.2.1
PK$SPLASH: splash10-000i-0920000000-c741cab21a2c2ed1bdec PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 111.044 C6H7O2+ 1 111.0441 -0.81 139.0389 C7H7O3+ 1 139.039 -0.17 157.0496 C7H9O4+ 1 157.0495 0.32 190.9926 C7H8ClO2S+ 1 190.9928 -1.05 249.0318 C13H10ClO3+ 1 249.0313 2.05 293.0479 C14H13O5S+ 1 293.0478 0.42 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 111.044 31738.1 119 139.0389 264679.5 999 157.0496 7249.1 27 190.9926 8053.7 30 249.0318 5651 21 293.0479 73955.2 279 //