ACCESSION: MSBNK-BAFG-CSL2311094214
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Metolachlor OA
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₂₁NO₄
CH$EXACT_MASS: 279.1471
CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS 152019-73-3
CH$LINK: INCHIKEY LNOOSYCKMKZOJB-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 9.915 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$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$SPLASH: splash10-015c-5900000000-6aa240099ffef25a59ca
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  45.0444 1 175
  65.0416 1.2 210
  73.0691 0.5 87
  77.0422 2.5 438
  90.0494 0.4 70
  91.0556 5.3 928
  93.0595 0.5 87
  103.0555 1.3 227
  115.055 2.7 473
  117.0568 2.2 385
  117.0732 0.5 87
  118.0646 1.3 227
  119.0791 0.8 140
  128.0608 0.7 122
  130.0658 5.7 999
  131.0718 1 175
  132.0795 0.6 105
  143.0757 0.6 105
  144.0801 1.5 262
  145.0914 0.7 122
//