ACCESSION: MSBNK-BAFG-CSL2311107582
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-000x-1900000000-b91eb5c23cf69bc63805
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  45.0425 1.1 44
  65.0454 0.7 28
  73.069 0.8 32
  77.0423 2.2 89
  79.0554 0.9 36
  89.0396 0.4 16
  91.0562 9 365
  93.0692 0.5 20
  103.0566 1.4 56
  104.0611 0.8 32
  105.0688 1.8 73
  106.0651 1.4 56
  107.0735 0.6 24
  108.0815 0.8 32
  115.0539 4 162
  116.0618 0.6 24
  117.0587 7 284
  118.0657 2.1 85
  119.0736 2.5 101
  120.0807 2.2 89
  127.0545 0.8 32
  128.0484 0.4 16
  128.0624 2.2 89
  129.0685 0.6 24
  130.0651 12.7 515
  131.0727 6.9 280
  132.0805 5.9 239
  133.0873 1.3 52
  134.0951 0.6 24
  142.0631 1 40
  142.0795 0.6 24
  143.0736 2.8 113
  144.0805 24.6 999
  145.0888 13.7 556
  146.0588 0.6 24
  146.0973 2 81
  156.081 0.4 16
  157.0888 0.4 16
  158.0566 0.6 24
  158.0966 6.5 263
  159.1044 2 81
  160.0759 0.5 20
  160.1127 2.1 85
  162.0927 0.6 24
  174.1282 0.8 32
//