ACCESSION: MSBNK-BAFG-CSL2311108018
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-015c-3900000000-61d8d45a1d698853cc3e
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  45.0415 12.7 128
  48.99 8.8 88
  65.0426 18.4 185
  73.0683 7.3 73
  76.9817 3 30
  77.0414 32 323
  78.0483 5.7 57
  79.0566 9.1 91
  89.0402 2.2 22
  90.0477 1.7 17
  91.0564 98.9 999
  92.0607 2.6 26
  93.0589 30.5 308
  94.0414 1.4 14
  102.0465 2.2 22
  103.0541 14.2 143
  104.0622 11.5 116
  105.0706 11 111
  106.065 14 141
  107.0728 8 80
  108.0803 15.8 159
  109.0653 2.2 22
  115.0547 39 393
  116.0616 7.4 74
  117.0619 43.9 443
  118.0651 37.8 381
  119.0734 40.9 413
  120.0807 13.9 140
  127.0544 2.8 28
  128.0493 1.4 14
  128.0615 2.8 28
  129.069 3 30
  130.0651 56.6 571
  131.073 41.6 420
  132.0807 54.5 550
  133.0506 1.7 17
  133.0882 22.3 225
  134.0961 9.2 92
  141.067 1 10
  142.0645 3.7 37
  143.0731 14.8 149
  144.0808 56 565
  145.0884 18 181
  146.0612 3.9 39
  146.0966 16.5 166
  147.0685 2.1 21
  156.0814 2.5 25
  157.0883 2.2 22
  158.0966 10.9 110
  159.1041 2 20
  160.1122 5 50
  176.1438 1.2 12
//