ACCESSION: MSBNK-BAFG-CSL23111015218
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-9100000000-c4eaed49c530f143e76a
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37.0078 0.9 38
  39.0233 2.4 103
  46.969 1.9 82
  47.9766 0.4 17
  48.9843 7.2 311
  49.008 2.2 95
  50.0156 9.1 393
  51.0234 22.2 960
  53.039 1.1 47
  61.0079 0.6 25
  62.0152 1.1 47
  63.023 3.4 147
  64.0303 0.5 21
  65.0386 3.5 151
  66.046 0.4 17
  74.0161 0.7 30
  76.0317 0.4 17
  77.0389 23.1 999
  78.0469 1.3 56
  79.0545 2.1 90
  89.0386 8.3 358
  90.0465 4 172
  91.054 4.3 185
  102.0479 0.5 21
  103.0539 1.7 73
  104.0507 0.5 21
  105.0441 0.9 38
  106.0657 1.2 51
  115.0549 0.9 38
  116.0495 0.6 25
  117.0566 2.9 125
  128.0515 0.4 17
  130.0644 2.7 116
//