ACCESSION: MSBNK-BAFG-CSL2311107578
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-01pk-0900000000-0606ab676cca6e1ccbbd
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  45.0426 0.9 36
  73.0685 1.2 49
  77.0405 0.7 28
  82.065 0.5 20
  91.0549 3.5 143
  93.0703 0.5 20
  103.0526 0.5 20
  105.0702 1.9 77
  106.0641 0.6 24
  108.0832 1.5 61
  115.0526 1.5 61
  115.0632 0.7 28
  116.0658 0.9 36
  117.0624 7.4 302
  118.0659 2 81
  119.075 3.7 151
  120.0808 2.5 102
  127.0567 0.5 20
  128.0609 0.9 36
  130.0645 5.1 208
  131.073 7 286
  132.0802 11.1 454
  133.089 3.3 135
  134.0959 4 163
  136.11 0.9 36
  142.0702 1 40
  143.0868 3.2 131
  144.081 15.3 626
  145.088 23.7 970
  145.1215 0.4 16
  146.0643 0.9 36
  146.0968 10.5 429
  148.1106 0.8 32
  157.0991 0.6 24
  158.0972 6.5 266
  159.104 8.2 335
  160.0757 1.9 77
  160.1117 24.4 999
  161.0878 0.8 32
  162.0922 1.4 57
  172.1137 0.6 24
  174.1276 13.7 560
  176.1436 1.3 53
  188.1096 1 40
  202.1228 9.8 401
  216.1344 0.5 20
//