ACCESSION: MSBNK-BAFG-CSL2311108015
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-001l-2900000000-c327c5cf696b4e9d8a2e
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  45.041 9.3 99
  48.9904 10.8 115
  65.0421 9.4 100
  73.067 8 85
  76.9807 5.3 56
  77.0412 21.4 227
  78.0488 3.4 36
  79.0569 7.5 79
  89.0398 1 10
  91.0561 93.8 999
  92.0626 1.4 14
  93.0601 26.8 285
  102.0467 1.5 15
  103.0542 13.7 145
  104.0617 8.2 87
  105.0697 10.5 111
  106.0648 11.8 125
  107.0505 2 21
  107.0726 9.3 99
  108.0809 26.5 282
  109.0637 6 63
  115.0542 32.6 347
  116.0621 6 63
  117.0666 42.3 450
  118.0649 32.7 348
  119.0734 58.4 621
  120.0801 25.4 270
  127.0536 1.9 20
  128.0604 3.3 35
  129.0703 4.6 48
  130.0652 39.3 418
  131.0733 44.6 475
  132.0809 69.7 742
  133.0531 2.1 22
  133.0884 55.1 586
  134.0602 1.4 14
  134.0963 36.8 391
  141.0681 1.7 18
  142.0644 2.1 22
  142.0787 1 10
  143.0727 24 255
  144.0804 52.4 558
  145.0883 27.9 297
  146.0608 3.5 37
  146.0963 37 394
  147.0676 2.9 30
  147.1033 2.5 26
  148.0739 1.1 11
  148.1125 3.8 40
  156.0808 1.5 15
  157.0901 3.8 40
  158.0959 17.5 186
  159.1042 7.3 77
  160.1109 21.2 225
  161.1184 1.3 13
  162.0912 3.1 33
  166.0422 1.7 18
  174.1277 1.4 14
  176.1432 12.2 129
  178.0412 1.6 17
  184.0506 4.9 52
//