ACCESSION: MSBNK-BAFG-CSL2311108016
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$SPLASH: splash10-004i-0910000000-d5b074ad307c629597a8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  45.0406 7.6 11
  73.0674 19.4 29
  76.9811 16.2 24
  91.0551 28.1 42
  108.0804 17.5 26
  109.0646 7.9 12
  115.0531 7.2 11
  117.0692 23.2 35
  118.0642 12.6 19
  119.0799 41.4 63
  120.0805 24.4 37
  130.0644 12 18
  131.0736 21.5 32
  132.0803 32.2 49
  133.0884 79.7 121
  134.0962 180.5 276
  143.0723 20.2 30
  144.0799 27 41
  145.0876 27 41
  146.0959 74.2 113
  147.1034 15 22
  148.1113 22.2 33
  158.0958 45.1 68
  159.1036 26.6 40
  160.1116 72.5 110
  162.09 14 21
  174.1271 8.5 12
  176.1429 653.2 999
  184.0516 54.9 83
  194.0721 17.8 27
  212.0827 24.2 37
  252.1144 248.5 380
//