ACCESSION: MSBNK-BAFG-CSL2311094207
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-000t-0900000000-df777cc2d45ef801b915
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  73.0686 2.1 209
  77.0427 0.6 59
  91.0563 3.7 369
  93.0722 0.9 89
  103.0573 0.4 39
  104.0607 0.5 49
  105.0715 0.8 79
  106.065 0.9 89
  108.0816 0.4 39
  115.0532 0.4 39
  117.0688 2.3 229
  118.0667 2 199
  119.0847 2.5 249
  120.0801 1 99
  129.0687 1 99
  130.064 2.2 219
  131.0737 8.4 839
  132.0818 3.3 329
  133.0889 3.3 329
  134.0959 4.1 409
  142.065 0.9 89
  144.0805 6.5 649
  145.0894 1.6 159
  146.0962 10 999
  147.104 1 99
  148.1122 6.8 679
  158.0961 0.4 39
  159.1041 0.6 59
  160.0746 0.5 49
  160.1111 2.1 209
  162.0929 1.2 119
  174.1261 0.6 59
  176.144 2.9 289
  184.1087 0.5 49
  202.1225 1.1 109
  220.1327 1.1 109
  248.1281 5.1 509
//