ACCESSION: MSBNK-BAFG-CSL2311108019
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-014l-8900000000-7f3faf4cd51c819a1d1a
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  43.0251 0.6 11
  45.0414 8.2 161
  48.9903 7.4 145
  65.0432 30.4 599
  66.0502 2.7 53
  73.0689 2.8 55
  74.0193 0.8 15
  75.0252 0.7 13
  76.0342 0.8 15
  77.0418 44.2 870
  78.0367 0.8 15
  78.0492 7.7 151
  79.0566 4.6 90
  80.0513 0.9 17
  89.0406 8.3 163
  89.0648 0.6 11
  90.0474 6.4 126
  91.0564 50.7 999
  92.0507 1.5 29
  92.0618 0.7 13
  93.0584 15.1 297
  94.0425 0.8 15
  101.0406 1 19
  102.0467 3.4 66
  103.0549 15 295
  104.0506 3.2 63
  104.0623 1.8 35
  105.0692 4.5 88
  106.0658 9.5 187
  107.0743 1.1 21
  114.0457 0.8 15
  115.0549 25.3 498
  116.0495 1.1 21
  116.0603 2.3 45
  117.0576 25.3 498
  118.0654 13.1 258
  119.0728 2.2 43
  120.0811 1.3 25
  127.0555 2.4 47
  128.0486 4.4 86
  128.0623 1.8 35
  129.0576 1.3 25
  130.0655 42.6 839
  131.072 5.9 116
  132.0804 6.6 130
  140.0483 0.6 11
  141.0574 0.9 17
  142.065 3.8 74
  143.0732 6.9 135
  144.0811 14.5 285
  145.0889 0.8 15
  146.0618 1.3 25
  154.0652 0.7 13
  156.0802 1 19
  157.0887 0.6 11
  158.0946 0.6 11
//