ACCESSION: MSBNK-BAFG-CSL2311108026
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0fc0-0910000000-92d43ea2a67c1d26ee11
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  45.0427 5.6 27
  48.9904 6 29
  73.0683 15.5 75
  76.9815 8.3 40
  77.0417 4 19
  79.0571 3.2 15
  91.0566 31.8 154
  93.059 3 14
  93.0712 5.8 28
  103.0551 5.1 24
  104.0623 2.8 13
  105.0708 5.6 27
  106.0657 3.7 18
  107.0735 2.1 10
  107.0839 3.9 18
  108.0815 14.7 71
  109.065 6.3 30
  115.0544 9 43
  117.0704 21 102
  118.0658 13.2 64
  119.0779 35.2 171
  120.0817 19.1 93
  129.0705 2.3 11
  130.0653 13.6 66
  131.074 22.4 109
  132.0815 28.2 137
  133.0893 51.1 248
  134.0973 84.5 411
  135.0806 2.3 11
  143.0735 15.3 74
  144.0814 24.3 118
  145.0886 19.7 95
  146.0614 2.4 11
  146.097 44.3 215
  147.0672 2.1 10
  147.1042 7.3 35
  148.0764 2.6 12
  148.1121 12.1 58
  158.0972 26.6 129
  159.1048 16.3 79
  160.1126 39.5 192
  161.1217 2.5 12
  162.0919 7.5 36
  166.0424 2.3 11
  174.1286 5.3 25
  176.1441 205.1 999
  184.0532 30.2 147
  188.1082 2.9 14
  194.0733 9.1 44
  202.1241 3 14
  212.084 17.1 83
  252.1157 151.9 739
//