ACCESSION: MSBNK-BAFG-CSL2311107585
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ir1-0920000000-d3702d78639add1e3f23
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  45.0398 0.8 18
  73.0682 1.8 40
  82.0688 0.5 11
  91.0554 2 45
  105.07 0.9 20
  107.0808 0.6 13
  108.0809 1.1 24
  115.0533 0.8 18
  117.0561 0.7 15
  117.069 2.2 49
  118.0653 1.9 42
  119.0782 2.3 51
  120.0801 1.8 40
  128.0607 0.6 13
  130.0659 1.6 36
  131.075 3.5 79
  132.0811 9 203
  133.0882 3 67
  134.0965 4.6 103
  136.1118 2.2 49
  142.0715 0.7 15
  143.0851 3.1 70
  144.083 5.6 126
  145.0881 14.1 318
  146.0606 0.9 20
  146.0963 11.9 268
  148.1119 1.8 40
  158.0973 5.6 126
  159.1036 9 203
  160.0774 2.1 47
  160.1119 44.2 999
  161.0809 0.7 15
  162.0914 1.3 29
  172.1112 0.8 18
  174.0984 0.6 13
  174.1281 28.3 639
  175.1355 0.8 18
  176.107 1 22
  176.1421 5.8 131
  188.1074 2.3 51
  202.1228 43.6 985
  216.1366 0.5 11
  234.1479 0.6 13
  298.1131 1.8 40
//