MassBank Record: MSBNK-BAFG-CSL2311094207
ACCESSION: MSBNK-BAFG-CSL2311094207
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: splash10-000t-0900000000-df777cc2d45ef801b915
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
73.0686 2.1 209
77.0427 0.6 59
91.0563 3.7 369
93.0722 0.9 89
103.0573 0.4 39
104.0607 0.5 49
105.0715 0.8 79
106.065 0.9 89
108.0816 0.4 39
115.0532 0.4 39
117.0688 2.3 229
118.0667 2 199
119.0847 2.5 249
120.0801 1 99
129.0687 1 99
130.064 2.2 219
131.0737 8.4 839
132.0818 3.3 329
133.0889 3.3 329
134.0959 4.1 409
142.065 0.9 89
144.0805 6.5 649
145.0894 1.6 159
146.0962 10 999
147.104 1 99
148.1122 6.8 679
158.0961 0.4 39
159.1041 0.6 59
160.0746 0.5 49
160.1111 2.1 209
162.0929 1.2 119
174.1261 0.6 59
176.144 2.9 289
184.1087 0.5 49
202.1225 1.1 109
220.1327 1.1 109
248.1281 5.1 509
//