ACCESSION: MSBNK-BAFG-CSL2311108024
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-001i-1900000000-01ea120b2eb0bcfa72a0
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  45.0409 9.5 78
  48.9907 9.1 75
  65.0426 3.3 27
  73.0679 11.9 98
  76.9811 11.9 98
  77.041 9.4 77
  79.0568 5.9 48
  91.0561 68.3 566
  93.0589 5.3 43
  93.0694 8.2 67
  103.0542 10 82
  104.0623 5.4 44
  105.0708 8.5 70
  106.0655 7.2 59
  107.0503 1.8 14
  107.0779 10 82
  108.0809 29.8 247
  109.0649 11.3 93
  115.0543 18.4 152
  116.0621 3 24
  117.0698 40.9 339
  118.0652 29.5 244
  119.0745 60.5 501
  120.0809 32.2 266
  128.0628 1.6 13
  129.0701 3.1 25
  130.0654 24.6 203
  131.0733 41.2 341
  132.081 57.3 475
  133.0891 96.7 801
  134.061 1.2 9
  134.0969 120.5 999
  135.0793 2.3 19
  135.1047 1.5 12
  141.0689 1.8 14
  142.0653 2 16
  143.0733 21.2 175
  144.0811 47.9 397
  145.0886 34.4 285
  146.0621 3.5 29
  146.0963 62.1 514
  147.068 2.9 24
  147.1038 10.3 85
  148.0747 2.7 22
  148.1113 12.3 101
  156.0817 1.3 10
  157.0891 3.5 29
  158.0963 31 257
  159.1047 19.2 159
  160.1119 54.2 449
  161.1209 4.6 38
  162.0916 7.4 61
  166.0417 3.3 27
  174.1274 2.8 23
  176.1439 112.4 931
  178.0417 2 16
  184.0522 23 190
  188.1064 2.5 20
  194.0725 3.3 27
  202.1229 2.5 20
  212.0828 3.2 26
  252.1145 9.8 81
//