ACCESSION: MSBNK-BAFG-CSL2311107590
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00kf-3900000000-975850b0d6dff5a55aa8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  45.0412 1.4 118
  65.0433 1.9 160
  77.0414 5.4 457
  78.051 0.8 67
  79.0549 0.6 50
  89.04 1.4 118
  90.0469 1.5 126
  91.0557 7.4 626
  93.0579 0.5 42
  93.0699 0.4 33
  102.0468 0.7 59
  103.0548 2.4 203
  104.0505 0.5 42
  104.0655 0.6 50
  105.0718 0.6 50
  106.0664 0.8 67
  107.0744 0.5 42
  115.0534 5.1 431
  116.05 0.6 50
  116.0613 1.1 93
  117.0579 5.2 440
  118.0668 2 169
  120.0799 0.5 42
  127.0578 0.7 59
  128.049 0.8 67
  128.0611 1.3 110
  129.0691 0.5 42
  130.065 10.9 922
  131.0736 1.4 118
  132.0807 0.8 67
  142.066 1.8 152
  143.0722 3.6 304
  144.0806 11.8 999
  145.085 0.6 50
  157.0922 0.6 50
  158.0956 0.8 67
//