MassBank Record: MSBNK-BAFG-CSL2311107576
ACCESSION: MSBNK-BAFG-CSL2311107576
RECORD_TITLE: Metolachlor ESA; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-0006-2900000000-907f258d6e7608fb3c80
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
65.0414 1.3 73
73.0672 0.6 33
77.0413 4.7 265
78.0476 0.9 50
79.0569 0.7 39
89.0418 0.9 50
90.048 1.7 95
91.056 8.7 491
93.0623 0.4 22
93.0731 0.5 28
102.0459 0.4 22
103.0546 2.3 129
104.0494 0.4 22
104.0616 0.7 39
105.0699 0.9 50
106.0651 1.2 67
107.0743 0.7 39
115.0541 5.8 327
115.0817 0.4 22
116.0618 1.1 62
117.0583 6.4 361
118.0649 2 112
119.0731 1.2 67
120.0802 1.3 73
127.0534 0.4 22
128.0578 2.5 141
130.0654 14.7 829
131.073 2.3 129
132.0824 1.8 101
141.068 0.7 39
142.0648 1.2 67
143.0733 3.5 197
144.0806 17.7 999
145.0869 2.3 129
157.0922 0.4 22
158.0954 2.7 152
//