MassBank Record: MSBNK-BAFG-CSL2311108028
ACCESSION: MSBNK-BAFG-CSL2311108028
RECORD_TITLE: Metolachlor; LC-ESI-QTOF; MS2; 30 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$NAME: Metolachlor
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C15H22ClNO2
CH$EXACT_MASS: 283.1339
CH$SMILES: CCc1cccc(C)c1N(C(C)COC)C(=O)CCl
CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3
CH$LINK: CAS
51218-45-2
CH$LINK: INCHIKEY
WVQBLGZPHOPPFO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 13.304 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412
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: splash10-0ufr-0790000000-057f6849cf7f93bbfce4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
73.0681 27.1 24
119.0841 11.3 10
133.0885 19.2 17
134.0966 59.7 53
146.0964 32.9 29
158.0964 22.5 20
159.104 12 10
160.1124 32.7 29
176.1438 772.5 695
184.0524 32 28
194.0733 22 19
212.0839 47.2 42
252.1151 1109.1 999
//