ACCESSION: MSBNK-BAFG-CSL2311108025
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-00or-9300000000-5b1c00c78a81ca0b91d5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  43.0265 1 32
  45.0417 4.3 141
  48.9904 6 197
  52.0353 0.7 23
  64.0352 0.7 23
  65.0427 15.5 511
  66.0495 1.3 42
  67.0455 0.4 13
  74.0171 2.6 85
  75.0259 1.8 59
  76.0323 1.1 36
  77.0414 30.3 999
  78.0358 1.2 39
  78.0485 3.1 102
  79.0567 1.1 36
  80.0511 0.4 13
  87.0275 0.8 26
  88.0306 0.6 19
  89.0396 13.1 431
  90.0478 3 98
  91.0551 10.7 352
  92.0495 0.6 19
  93.0587 1.9 62
  101.0394 1 32
  102.0469 2.7 89
  103.054 4.4 145
  103.0714 0.5 16
  104.0484 0.7 23
  106.0656 1.4 46
  113.0375 0.6 19
  114.0463 0.7 23
  115.0539 6.9 227
  116.0487 0.6 19
  117.0565 3 98
  118.066 0.5 16
  127.0547 0.6 19
  128.0509 1.6 52
  129.0566 1 32
  130.0652 6.5 214
  141.0581 0.8 26
  142.0648 1.4 46
  143.0717 0.9 29
  144.0803 0.8 26
//