ACCESSION: MSBNK-BAFG-CSL2311107589
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000w-0900000000-2063a8a65ca06085f614
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  45.0397 0.9 37
  73.0681 0.9 37
  77.0402 0.8 32
  77.0491 0.6 24
  79.0567 0.6 24
  91.0555 5.4 222
  93.0591 0.5 20
  103.0533 1.2 49
  104.0638 0.7 28
  105.0692 2.5 102
  106.0627 0.5 20
  106.0713 0.4 16
  107.0745 1 41
  108.0813 0.9 37
  115.0535 2.9 119
  116.0617 0.5 20
  117.0637 8.3 341
  118.0641 3.1 127
  119.0742 4.6 189
  120.0816 2.3 94
  128.0612 2.2 90
  129.066 0.8 32
  130.0648 7.4 304
  131.0724 9.2 378
  132.0799 9.4 386
  133.0889 2.2 90
  134.0957 1.3 53
  134.1089 0.5 20
  141.0655 0.4 16
  142.0648 0.8 32
  143.0716 1.5 61
  143.0846 1.6 65
  144.0801 22.4 920
  145.0523 0.5 20
  145.088 24.3 999
  146.0593 1.1 45
  146.0956 6.6 271
  148.1116 0.6 24
  157.085 0.4 16
  158.0587 0.7 28
  158.0966 8.1 333
  159.1049 5.9 242
  160.0788 1.2 49
  160.1123 9.5 390
  162.0901 1.6 65
  172.1139 0.7 28
  174.128 3.5 143
  202.1244 2 82
//