ACCESSION: MSBNK-BAFG-CSL2311108022
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00kf-6900000000-25e81a0f0cd35fbb8dad
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  45.0412 10.6 136
  48.9902 10.2 131
  51.0282 4.9 63
  65.0428 31.3 403
  66.0492 2.5 32
  73.067 5.4 69
  75.0256 0.9 11
  76.9807 0.8 10
  77.0413 50.4 649
  78.0483 12 154
  79.056 4.8 61
  80.0519 1.1 14
  89.0399 8.4 108
  90.0467 5.6 72
  91.0562 77.5 999
  92.0512 0.9 11
  92.0636 1.4 18
  93.0587 25.1 323
  94.0421 1.4 18
  101.0385 1.1 14
  102.0471 2.7 34
  103.0549 18.5 238
  104.05 3.3 42
  104.0606 5.3 68
  105.0696 6.4 82
  106.0649 13.4 172
  107.0717 2.5 32
  108.0813 2.6 33
  115.0542 38 489
  116.0495 2.4 30
  116.0611 4.1 52
  117.0577 37.3 480
  118.0652 21.5 277
  119.0726 8.8 113
  120.0807 3.1 39
  127.0535 2.9 37
  128.0551 5.8 74
  129.0625 2.3 29
  130.0652 58.1 748
  130.0949 0.9 11
  131.0726 14.5 186
  132.0806 15.5 199
  133.0888 1.6 20
  141.0583 1 12
  142.0645 5.6 72
  143.073 12.3 158
  144.081 29.9 385
  145.0868 2.2 28
  146.0589 1.9 24
  146.0963 1.4 18
  156.0819 2 25
  157.0884 1.3 16
  158.0968 2.3 29
//