ACCESSION: MSBNK-Athens_Univ-AU238606
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; CE: Ramp 22.2-33.3 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$EXACT_MASS: 328.01722220
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.2-33.3 eV
AC$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 5.224 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$FOCUSED_ION: BASE_PEAK 346.0498
MS$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$SPLASH: splash10-0a4i-0911000000-f3eafa7fbb2674f3c051
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9961 C3HO2+ 1 68.9971 -14.41
  111.0464 C3H11O2S+ 2 111.0474 -9.66
  139.0372 CH12ClO5+ 3 139.0368 3.24
  157.0481 C7H9O4+ 2 157.0495 -9.06
  158.0523 C6[13]CH9O4+ 1 158.0534 -7.1
  293.0487 C14H13O5S+ 1 293.0478 2.91
  294.0499 C14H14O5S+ 1 294.0556 -19.69
  329.0246 C14H14ClO5S+ 1 329.0245 0.28
  331.0207 C14H14[37]ClO5S+ 1 331.0221 -4.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9961 376 38
  111.0464 376 38
  139.0372 2256 231
  157.0481 9728 999
  158.0523 672 69
  293.0487 1388 142
  294.0499 544 55
  329.0246 1216 124
  331.0207 384 39
//