ACCESSION: MSBNK-Athens_Univ-AU238601
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2386

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$EXACT_MASS: 328.0172222
CH$SMILES: CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)C1C(=O)CCCC1=O
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 6307-02-4
CH$LINK: CHEBI 83465
CH$LINK: PUBCHEM CID:91760
CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82858
CH$LINK: COMPTOX DTXSID9058230

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.229 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 346.0505
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0059-0009000000-6c5bb51de87de1fcd74e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.036 CH12ClO5+ 3 139.0368 -5.32
  157.0485 C7H9O4+ 2 157.0495 -6.48
  329.024 C14H14ClO5S+ 1 329.0245 -1.46
  330.0271 C13[13]CH14ClO5S+ 1 330.0284 -4.05
  331.0216 C14H14[37]ClO5S+ 1 331.0221 -1.54
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  139.036 1204 86
  157.0485 1088 77
  329.024 13980 999
  330.0271 2600 185
  331.0216 4732 338
//