MassBank Record: MSBNK-BAFG-CSL2311107575
ACCESSION: MSBNK-BAFG-CSL2311107575
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-00l6-4900000000-21b5c9c484ba51889491
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
45.0408 0.5 50
51.0305 0.5 50
65.0421 3.1 312
77.0419 5.7 575
78.0487 1 100
79.0582 0.8 80
89.0391 2.5 252
90.0484 1.1 111
91.0563 7.6 766
93.0581 0.7 70
102.0456 0.8 80
103.055 3.3 333
104.048 0.5 50
104.0604 0.5 50
106.0653 0.9 90
115.0536 5.3 534
116.0612 0.7 70
117.0567 3.7 373
118.0638 1 100
119.0761 0.7 70
127.0542 1.2 121
128.0546 2 201
130.0651 9.9 999
131.0744 1.5 151
132.0812 0.5 50
141.0677 0.6 60
142.0645 1.9 191
143.0719 2.4 242
144.0813 7.3 736
156.0808 0.7 70
157.0876 0.5 50
158.0955 1 100
//