ACCESSION: MSBNK-BAFG-CSL23111019286
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Sulcotrione
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₄H₁₃ClO₅S
CH$EXACT_MASS: 328.0172
CH$SMILES: CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl
CH$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$LINK: CAS 99105-77-8
CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.651 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 329.0245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-014i-9000000000-79aef018dd42cafba8b4
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  37.0066 0.7 42
  38.0147 0.6 36
  39.0235 0.8 48
  41.0025 8 481
  49.0074 0.4 24
  50.0159 0.9 54
  51.0234 0.6 36
  53.001 0.6 36
  55.0186 0.5 30
  61.0079 0.9 54
  62.0161 1.4 84
  63.0225 1.2 72
  68.9974 16.6 999
  72.9839 1 60
  73.0074 1.5 90
  74.0146 2.7 162
  75.0228 1.8 108
  77.0024 2.3 138
  77.0372 0.4 24
  83.9751 0.9 54
  85.007 0.6 36
  86.0145 1.3 78
  87.0233 0.9 54
  89.0408 0.7 42
  97.0049 0.5 30
  98.0157 3.3 198
  99.0236 0.8 48
  107.9767 1.2 72
//