ACCESSION: MSBNK-BAFG-CSL23111019001
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 60 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 327.0099
MS$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$SPLASH: splash10-03di-2970000000-3b65c68fdbcc82f68855
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  34.9683 8.1 402
  91.0165 0.8 39
  93.0329 1.1 54
  114.0461 1 49
  116.0268 0.5 24
  133.0256 0.4 19
  139.0551 1.1 54
  140.0625 2.1 104
  142.0409 2.7 134
  144.0186 1.4 69
  155.0506 0.6 29
  156.057 0.6 29
  158.0357 2.9 144
  159.0434 1.3 64
  167.0498 0.7 34
  168.0578 3.5 173
  169.0281 2.9 144
  170.0355 11.7 581
  171.0082 0.4 19
  182.03 0.6 29
  183.0438 1.7 84
  184.0526 2.5 124
  186.0288 0.4 19
  197.0265 0.6 29
  210.0328 2.1 104
  211.0377 4.8 238
  212.0462 20.1 999
  221.0306 1.2 59
  223.0051 0.5 24
  227.0334 1.6 79
  249.0168 0.5 24
//