MassBank Record: MSBNK-BAFG-CSL2311107578
ACCESSION: MSBNK-BAFG-CSL2311107578
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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: splash10-01pk-0900000000-0606ab676cca6e1ccbbd
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
45.0426 0.9 36
73.0685 1.2 49
77.0405 0.7 28
82.065 0.5 20
91.0549 3.5 143
93.0703 0.5 20
103.0526 0.5 20
105.0702 1.9 77
106.0641 0.6 24
108.0832 1.5 61
115.0526 1.5 61
115.0632 0.7 28
116.0658 0.9 36
117.0624 7.4 302
118.0659 2 81
119.075 3.7 151
120.0808 2.5 102
127.0567 0.5 20
128.0609 0.9 36
130.0645 5.1 208
131.073 7 286
132.0802 11.1 454
133.089 3.3 135
134.0959 4 163
136.11 0.9 36
142.0702 1 40
143.0868 3.2 131
144.081 15.3 626
145.088 23.7 970
145.1215 0.4 16
146.0643 0.9 36
146.0968 10.5 429
148.1106 0.8 32
157.0991 0.6 24
158.0972 6.5 266
159.104 8.2 335
160.0757 1.9 77
160.1117 24.4 999
161.0878 0.8 32
162.0922 1.4 57
172.1137 0.6 24
174.1276 13.7 560
176.1436 1.3 53
188.1096 1 40
202.1228 9.8 401
216.1344 0.5 20
//