ACCESSION: MSBNK-BAFG-CSL23111018996
RECORD_TITLE: Sulcotrione; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-01q9-4930000000-011022a5bebefe899eb9
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  34.9682 6.8 999
  91.0176 1.5 220
  93.0329 0.7 102
  113.0366 0.6 88
  114.0457 1.1 161
  116.0286 0.5 73
  139.0537 0.5 73
  140.0633 0.8 117
  141.0329 0.6 88
  142.0406 1.6 235
  144.0222 0.7 102
  155.0524 0.5 73
  158.0356 1.2 176
  167.0473 0.5 73
  168.0606 1.1 161
  169.0284 2.2 323
  170.036 3.9 572
  182.0387 0.9 132
  183.0443 1.3 190
  184.0511 0.5 73
  210.0305 1.4 205
  211.0395 1.6 235
  212.0456 2.8 411
  227.0337 0.7 102
//