ACCESSION: MSBNK-BAFG-CSL23111015293
RECORD_TITLE: Dimethachlor ESA; LC-ESI-QTOF; MS2; 80 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$NAME: Dimethachlor ESA
CH$COMPOUND_CLASS: Transformation_product; Herbicide
CH$FORMULA: C₁₃H₁₉NO₅S
CH$EXACT_MASS: 301.0984
CH$SMILES: Cc1cccc(c1N(CCOC)C(=O)CS(=O)(=O)O)C
CH$IUPAC: InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)
CH$LINK: CAS 1231710-75-0
CH$LINK: INCHIKEY RVSCDWJKJDBFRS-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 6.763 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 302.1057
MS$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$SPLASH: splash10-00lr-2900000000-4a804de01fd6ab9ec1b4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  51.0232 0.7 65
  77.0386 3.5 329
  79.0544 2.4 226
  89.0392 0.6 56
  90.0466 1.5 141
  91.0538 1.5 141
  103.0552 1.8 169
  105.0701 4.1 386
  115.053 0.5 47
  117.0575 10.6 999
  130.0645 7 659
  131.073 4.8 452
  132.0804 3.5 329
  143.0712 0.7 65
  144.0806 1 94
  146.0958 1 94
  158.0956 0.5 47
//