MassBank Record: MSBNK-BAFG-CSL23111015269
ACCESSION: MSBNK-BAFG-CSL23111015269
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; 40 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$NAME: Dimethenamid
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0747
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3
CH$LINK: CAS
87674-68-8
CH$LINK: INCHIKEY
JLYFCTQDENRSOL-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 11.971 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
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: splash10-014i-1900000000-4af4ebec20392510b136
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
41.0393 3.2 22
45.034 4 28
48.9845 6.6 47
56.0503 1.6 11
58.9956 2.9 20
67.0548 2.4 17
73.0653 6.7 48
76.9793 7.3 52
77.0393 2.8 20
79.0554 2.5 17
91.0543 2 14
93.0701 4.6 33
94.0655 4 28
95.0736 7.3 52
97.0109 1.7 12
99.0266 3.3 23
101.0427 1.8 12
105.0575 1.7 12
106.0647 1.4 10
108.0809 3.7 26
111.0268 68.9 494
112.0344 5.3 38
113.0295 2.2 15
113.0416 6 43
114.0371 1.4 10
117.0702 2.9 20
118.0648 1.9 13
119.072 2.1 15
120.0817 6.4 45
122.0974 1.8 12
123.0271 1.9 13
124.0341 4.1 29
125.0417 10.8 77
126.0377 41 294
127.0215 3 21
127.0452 4.9 35
127.057 4.1 29
128.0535 12.1 86
129.0364 3.3 23
133.0884 1.8 12
134.0964 6.6 47
135.0266 1.7 12
135.1043 13.3 95
136.0235 3.1 22
137.0297 8.3 59
138.0378 20.3 145
139.0561 1.6 11
140.0531 4.8 34
149.0415 2.8 20
150.0372 12 86
151.0572 15.9 114
152.0179 9.9 71
152.0528 29.2 209
153.0246 16.1 115
153.0605 7 50
154.0319 4.7 33
154.0682 2.9 20
159.0025 1.5 10
166.0318 5.1 36
166.0688 6.6 47
167.0765 14.3 102
168.0848 139.1 999
174.0135 1.5 10
186.0142 10.9 78
202.0072 2.7 19
203.0166 6.7 48
204.026 3.1 22
244.0561 46.4 333
//