ACCESSION: MSBNK-Athens_Univ-AU238604
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.232 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$FOCUSED_ION: BASE_PEAK 346.0502
MS$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$SPLASH: splash10-06rj-0960000000-675260ab3002f873507a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  139.0378 CH12ClO5+ 2 139.0368 7.12
  149.0188 C6H10ClS+ 3 149.0186 1.44
  157.0467 C5H14ClOS+ 2 157.0448 11.96
  202.0596 C12H10O3+ 1 202.0624 -14.2
  214.0613 C13H10O3+ 2 214.0624 -5.14
  246.053 C13H10O5+ 2 246.0523 2.96
  293.0463 C14H13O5S+ 1 293.0478 -5.14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  139.0378 1184 999
  149.0188 384 324
  157.0467 896 756
  202.0596 300 253
  214.0613 652 550
  246.053 432 364
  293.0463 308 259
//