ACCESSION: MSBNK-BAFG-CSL2311108029
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 120 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$NAME: Metolachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₂₂ClNO₂
CH$EXACT_MASS: 283.1339
CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS 51218-45-2
CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 13.304 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
MS$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$SPLASH: splash10-016r-9500000000-2c1861eb57d30ff121c5
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0292 0.7 17
  45.0408 8.1 203
  48.9903 7.2 180
  52.036 0.6 15
  64.0351 0.6 15
  65.0421 26.6 667
  66.0494 3 75
  67.0467 0.4 10
  73.0677 0.8 20
  74.0169 1.1 27
  75.026 2.2 55
  76.0332 1.2 30
  77.0413 39.8 999
  78.0349 1 25
  78.0487 5.3 133
  79.0558 2.6 65
  80.053 0.8 20
  89.0399 15.2 381
  89.0793 0.7 17
  90.0472 5.5 138
  90.0629 0.5 12
  91.0551 25.1 630
  92.051 1.3 32
  93.058 5.9 148
  93.0706 0.6 15
  101.0393 1.2 30
  102.0465 4 100
  103.054 10.9 273
  103.0753 0.6 15
  104.05 2.9 72
  105.0679 1.3 32
  106.0663 5.3 133
  115.0538 16.9 424
  116.0489 1.1 27
  116.0602 0.8 20
  117.0573 10.3 258
  118.0649 3.3 82
  127.0531 1 25
  128.0523 3.3 82
  129.0557 1 25
  130.0652 21 527
  130.0886 0.6 15
  131.0726 0.7 17
  132.0814 1 25
  141.0568 1 25
  142.0645 2 50
  143.0724 3.1 77
  144.08 2.8 70
  154.0631 0.5 12
//