ACCESSION: MSBNK-BAFG-CSL2311107575
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 120 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$NAME: Metolachlor ESA
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C₁₅H₂₃NO₅S
CH$EXACT_MASS: 329.1297
CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
CH$IUPAC: InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
CH$LINK: CAS 171118-09-5
CH$LINK: INCHIKEY CIGKZVUEZXGYSV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 8.247 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 330.137
MS$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$SPLASH: splash10-00l6-4900000000-21b5c9c484ba51889491
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  45.0408 0.5 50
  51.0305 0.5 50
  65.0421 3.1 312
  77.0419 5.7 575
  78.0487 1 100
  79.0582 0.8 80
  89.0391 2.5 252
  90.0484 1.1 111
  91.0563 7.6 766
  93.0581 0.7 70
  102.0456 0.8 80
  103.055 3.3 333
  104.048 0.5 50
  104.0604 0.5 50
  106.0653 0.9 90
  115.0536 5.3 534
  116.0612 0.7 70
  117.0567 3.7 373
  118.0638 1 100
  119.0761 0.7 70
  127.0542 1.2 121
  128.0546 2 201
  130.0651 9.9 999
  131.0744 1.5 151
  132.0812 0.5 50
  141.0677 0.6 60
  142.0645 1.9 191
  143.0719 2.4 242
  144.0813 7.3 736
  156.0808 0.7 70
  157.0876 0.5 50
  158.0955 1 100
//