MassBank Record: MSBNK-BAFG-CSL2311094217
ACCESSION: MSBNK-BAFG-CSL2311094217
RECORD_TITLE: Metolachlor OA; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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: splash10-0002-1930000000-424e6b18c300cf370643
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
45.043 0.5 24
59.0556 0.4 19
73.0698 2.2 106
77.0408 0.8 38
91.0563 3.1 149
93.0752 0.7 33
103.0526 0.5 24
104.0623 0.6 28
105.0705 0.7 33
106.0652 0.9 43
115.0559 0.8 38
117.0667 2.7 130
118.066 2 96
119.0683 0.5 24
119.0841 2.1 101
128.0634 0.5 24
129.0755 1 48
130.0651 2.8 135
130.0851 0.5 24
131.073 8.2 395
132.0822 2.7 130
133.0892 2.2 106
134.0952 4.9 236
142.0633 0.9 43
144.0811 5.5 265
145.0873 2 96
146.0959 9.2 444
147.1097 0.8 38
148.1116 6.6 318
159.1084 0.5 24
160.0758 0.7 33
160.1105 1.7 82
162.092 1.4 67
174.1286 1.4 67
176.1432 3.4 164
202.1209 1 48
204.1331 0.8 38
220.1341 1.8 86
248.1282 20.7 999
//