ACCESSION: MSBNK-BAFG-CSL23111015226
RECORD_TITLE: Dimethachlor; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-00or-6900000000-398c3b58066777b6fa95
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  46.9686 1.3 29
  48.9843 14.3 328
  50.0159 1.3 29
  51.0233 5.6 128
  59.0498 0.5 11
  65.0386 1.4 32
  76.9788 1.4 32
  77.039 43.5 999
  78.047 1.3 29
  79.0544 27.2 624
  89.0404 0.6 13
  90.0476 1.3 29
  91.0544 14.4 330
  93.0695 1.4 32
  102.0471 0.7 16
  103.0544 19.2 440
  104.0615 1.1 25
  105.0464 1.5 34
  105.07 26.4 606
  106.0654 1.9 43
  106.0769 1.5 34
  107.0723 2.1 48
  107.0841 1.1 25
  115.0546 2.5 57
  116.0618 2 45
  117.0573 22.1 507
  118.0653 14.4 330
  119.0729 0.7 16
  119.0855 1.6 36
  120.0801 3.3 75
  121.0631 0.5 11
  121.0871 0.5 11
  122.097 0.7 16
  128.06 0.5 11
  129.0699 0.5 11
  130.0647 6.5 149
  131.0728 8.1 186
  132.0446 0.5 11
  132.0806 23.4 537
  133.0882 6.5 149
  134.0957 1.5 34
  144.081 2.2 50
  146.096 4.2 96
  147.0678 0.6 13
  148.1119 6.7 153
  158.0935 0.6 13
  174.0907 0.5 11
//