ACCESSION: MSBNK-BAFG-CSL2311108027
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-016u-9700000000-fb1df7a3f0b01676730e
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  45.0411 8.4 190
  48.991 7.6 172
  51.0289 11 249
  52.0358 0.6 13
  62.0308 0.5 11
  65.0425 28.8 653
  66.0495 3.7 84
  67.0425 0.5 11
  73.0667 1.4 31
  74.0186 0.6 13
  75.0248 0.9 20
  76.0338 0.6 13
  77.0411 44 999
  78.0361 1.4 31
  78.0487 6.8 154
  79.0562 4.5 102
  80.0512 0.6 13
  89.0395 11.6 263
  90.047 5.6 127
  90.0629 0.5 11
  91.0556 37.6 853
  92.0497 0.9 20
  93.0581 11.5 261
  94.0402 0.5 11
  101.0373 1.3 29
  102.0463 3.5 79
  103.0543 14.1 320
  104.0494 2.7 61
  104.0612 1.1 24
  105.0688 1.8 40
  106.0645 8 181
  107.0726 0.7 15
  113.0398 0.5 11
  114.0453 0.7 15
  115.0539 22.7 515
  116.056 3.5 79
  117.0575 17.5 397
  118.0644 7.3 165
  119.0709 1.2 27
  120.0793 0.6 13
  127.0542 1.8 40
  128.0491 2.4 54
  128.0603 2 45
  129.0564 1.3 29
  130.0648 30.6 694
  130.0937 0.6 13
  131.0728 2.3 52
  132.0809 2.1 47
  140.0508 0.5 11
  141.0581 0.9 20
  142.0644 3 68
  143.0727 4.9 111
  144.0805 7.1 161
  146.0616 0.6 13
  154.0644 0.5 11
  156.0803 0.7 15
//