ACCESSION: MSBNK-BAFG-CSL23111015222
RECORD_TITLE: Dimethachlor; 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$NAME: Dimethachlor
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-004i-9700000000-bf3d47509ccf7a228b9d
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0233 0.8 12
  46.9686 1.5 23
  48.9843 14.8 233
  49.0068 0.7 11
  50.0153 2.4 37
  51.0234 10.7 168
  65.0389 3.1 48
  77.039 63.3 999
  78.0469 1.3 20
  79.0547 25.5 402
  89.0381 2.1 33
  90.0462 3.3 52
  91.0542 14.8 233
  93.0697 1.1 17
  102.0465 1.3 20
  103.0542 14.9 235
  104.0608 1 15
  105.0452 2.3 36
  105.0701 13.8 217
  106.065 3.2 50
  107.0728 2.2 34
  115.0543 3.2 50
  116.0554 1.8 28
  117.0573 28.3 446
  118.0652 11.3 178
  120.081 2 31
  130.0652 10.6 167
  131.0724 7.1 112
  132.0427 0.6 9
  132.0808 14 220
  133.0875 1.6 25
  134.0965 0.8 12
  143.072 0.6 9
  144.0803 1.5 23
  146.0963 1.1 17
  148.1127 1.2 18
//