ACCESSION: MSBNK-BAFG-CSL23111015230
RECORD_TITLE: Dimethachlor; 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$NAME: Dimethachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₃H₁₈ClNO₂
CH$EXACT_MASS: 255.1026
CH$SMILES: CC1=C(C(=CC=C1)C)N(CCOC)C(=O)CCl
CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3
CH$LINK: CAS 50563-36-5
CH$LINK: INCHIKEY SCCDDNKJYDZXMM-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 10.992 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099
MS$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$SPLASH: splash10-0fb9-9100000000-a60021313b98aebae793
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  37.0075 0.6 18
  39.0234 2.1 63
  46.9686 1.7 51
  48.9843 8.5 258
  49.0075 1.7 51
  50.0153 7.8 236
  51.0234 22.6 686
  53.0387 0.7 21
  61.0071 0.4 12
  62.0153 0.7 21
  63.0233 2.2 66
  64.031 0.6 18
  65.0386 5 151
  66.0461 0.5 15
  74.0154 0.7 21
  75.0242 0.6 18
  77.0389 32.9 999
  78.047 1.1 33
  79.0545 3.6 109
  89.0388 9 273
  90.0467 5.5 167
  91.0544 7.1 215
  102.0468 1 30
  103.0542 2.6 78
  104.0495 0.7 21
  105.0449 1.2 36
  105.0689 1.2 36
  106.0656 1.7 51
  115.0545 1.7 51
  116.0487 0.6 18
  117.0566 7.5 227
  118.0654 1 30
  130.0652 5 151
  131.0719 0.4 12
  143.0717 0.5 15
//