ACCESSION: MSBNK-BAFG-CSL23111019282
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014i-9000000000-6318253a46ab9a1b7192
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  39.0236 1 13
  41.0025 8.6 113
  51.0247 0.8 10
  55.0184 3.4 44
  63.0227 1.1 14
  66.0102 1 13
  68.9976 75.8 999
  72.9839 2 26
  74.0146 1 13
  75.0226 1.6 21
  77.0023 1.3 17
  77.0381 1 13
  87.0229 3 39
  89.0376 0.8 10
  92.0263 0.8 10
  96.9833 1 13
  98.0166 1.8 23
  98.9989 0.9 11
  99.0229 3 39
  102.0444 0.8 10
  107.9774 2 26
  115.0542 2.2 28
  121.0278 0.8 10
  121.9915 1.5 19
  127.0193 1.1 14
  133.992 1.2 15
  139.0552 1.9 25
//