ACCESSION: MSBNK-BAFG-CSL2311094219
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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$SPLASH: splash10-001l-2900000000-721cdcdb14286053082b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  45.0482 0.4 64
  65.0448 0.7 112
  73.0675 0.6 96
  77.0436 1.7 273
  79.0576 1 161
  91.0556 6.2 999
  93.0708 0.4 64
  103.0544 1 161
  104.0632 0.7 112
  105.071 0.6 96
  106.0712 0.9 145
  115.0544 1.5 241
  117.0663 2.5 402
  118.0646 2.1 338
  119.0734 2 322
  119.0862 0.7 112
  128.0582 0.9 145
  129.0728 0.4 64
  130.0652 5.8 934
  131.0724 5.4 870
  132.0807 2.4 386
  133.0894 0.9 145
  134.0965 0.7 112
  142.066 0.9 145
  144.0795 3.4 547
  145.0902 1.1 177
  146.0963 1.8 290
  158.0971 0.9 145
  160.1136 0.5 80
//