ACCESSION: MSBNK-BAFG-CSL2311107583
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-000x-1900000000-d2789097de6002aaaea3
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  65.0456 1.2 54
  73.0676 0.7 32
  77.0423 2.8 128
  79.0563 0.9 41
  89.0414 1 45
  90.0481 0.9 41
  91.0559 7.4 339
  93.0587 0.7 32
  103.0531 1.8 82
  105.0704 1.6 73
  106.0661 1 45
  108.0865 0.5 22
  115.053 4.6 210
  116.0578 1 45
  117.0571 6 274
  118.0631 2.8 128
  119.0717 1.4 64
  119.0862 0.6 27
  120.0791 1.5 68
  127.0523 1.1 50
  128.06 1.7 77
  129.0612 0.5 22
  130.0654 14.3 655
  131.0727 4.3 197
  132.0798 3.1 142
  133.0892 0.7 32
  134.0977 0.6 27
  142.0655 1.1 50
  143.0719 3.6 164
  144.0802 21.8 999
  145.0886 6.3 288
  146.0639 0.6 27
  146.0972 0.8 36
  156.0795 0.9 41
  158.0946 4.3 197
  159.1042 0.8 36
  160.0742 0.4 18
  160.1174 0.6 27
  172.1108 0.5 22
//