ACCESSION: MSBNK-BAFG-CSL2311094216
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0002-0980000000-23975f12ac2f42be03a9
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.0545 0.5 9
  73.0668 2.6 51
  117.0681 0.6 11
  118.0646 1.1 21
  119.0823 1.8 35
  120.0836 0.8 15
  129.064 0.8 15
  130.0664 1 19
  131.072 3.7 73
  132.0812 1.9 37
  133.0916 1.2 23
  134.0957 3.6 71
  144.0788 4.9 97
  145.0867 0.5 9
  146.0955 11.1 221
  147.1025 0.6 11
  148.1107 8.4 167
  159.1031 0.7 13
  160.0765 1 19
  160.112 2.3 45
  162.0887 2.3 45
  174.1267 2.5 49
  176.1428 6 119
  184.1093 0.7 13
  202.124 1.9 37
  204.1374 1.1 21
  220.1313 3.2 63
  248.1275 50.1 999
//