ACCESSION: MSBNK-BAFG-CSL2311108030
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-00l6-5900000000-36d87bf033d060d2cab7
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  45.0409 10.7 112
  48.9904 9.4 99
  51.0277 2.6 27
  65.043 26.3 277
  66.0506 1.8 18
  73.0677 5.9 62
  76.9813 1.9 20
  77.0416 43.6 459
  78.0486 8.7 91
  79.0565 6.8 71
  89.0405 4 42
  90.0476 3.4 35
  91.0564 94.8 999
  92.0509 1 10
  92.0628 1.4 14
  93.0588 29.6 311
  102.0467 3 31
  103.0542 16.4 172
  104.0505 2 21
  104.0617 7.7 81
  105.0696 8.3 87
  106.0658 13.6 143
  107.0729 5.1 53
  108.081 5.9 62
  115.0542 40.5 426
  116.0495 1.8 18
  116.0616 4.6 48
  117.0582 39 410
  118.0652 30.4 320
  119.0731 20.6 217
  120.0801 7 73
  127.0543 4 42
  128.0477 2.2 23
  128.0609 4.5 47
  129.0688 2.4 25
  130.065 63.3 667
  131.0729 26.8 282
  132.0808 31.4 330
  133.053 1.5 15
  133.0876 5.8 61
  134.0967 1.8 18
  141.0673 1.3 13
  142.0634 5.3 55
  143.0726 15.9 167
  144.0808 42.1 443
  145.0883 8.2 86
  146.06 2.5 26
  146.0955 6 63
  147.0672 1 10
  156.0811 1.8 18
  157.0879 1.7 17
  158.096 5.5 57
  160.1125 0.9 9
//