ACCESSION: MSBNK-BAFG-CSL23111015228
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-055b-2900000000-93143fc93fda9c09616b
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  46.9688 1.1 18
  48.9843 14.3 240
  50.0158 0.8 13
  51.0235 2 33
  59.0493 1 16
  65.0385 0.9 15
  76.979 5.8 97
  77.0389 22.8 384
  79.0546 24.9 419
  91.0541 12.4 208
  93.0703 2.1 35
  103.0543 18.9 318
  105.0433 0.7 11
  105.07 52.9 891
  106.0655 0.6 10
  106.0781 3.7 62
  107.0731 2.5 42
  107.0847 1.9 32
  115.0548 1.8 30
  116.0623 2 33
  117.0573 13.4 225
  118.0651 18.3 308
  119.0723 1.3 21
  119.0851 4.2 70
  120.0806 6.4 107
  121.0657 2.3 38
  121.0891 1.2 20
  121.1014 1 16
  122.0965 1.7 28
  129.0696 1.8 30
  130.0652 5.5 92
  131.0727 11.3 190
  132.0809 43.3 729
  133.0885 19.4 326
  134.0971 1.7 28
  144.081 2.5 42
  146.0963 8.7 146
  147.0677 0.7 11
  147.1037 0.9 15
  148.1122 59.3 999
  158.0961 0.6 10
  174.0913 2.9 48
  224.0835 2.9 48
//