MassBank Record: MSBNK-BAFG-CSL2311094214
ACCESSION: MSBNK-BAFG-CSL2311094214
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.09
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$NAME: Metolachlor OA
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C
CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)
CH$LINK: CAS
152019-73-3
CH$LINK: INCHIKEY
LNOOSYCKMKZOJB-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 9.915 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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: splash10-015c-5900000000-6aa240099ffef25a59ca
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
45.0444 1 175
65.0416 1.2 210
73.0691 0.5 87
77.0422 2.5 438
90.0494 0.4 70
91.0556 5.3 928
93.0595 0.5 87
103.0555 1.3 227
115.055 2.7 473
117.0568 2.2 385
117.0732 0.5 87
118.0646 1.3 227
119.0791 0.8 140
128.0608 0.7 122
130.0658 5.7 999
131.0718 1 175
132.0795 0.6 105
143.0757 0.6 105
144.0801 1.5 262
145.0914 0.7 122
//