MassBank Record: MSBNK-BAFG-CSL23111015799
ACCESSION: MSBNK-BAFG-CSL23111015799
RECORD_TITLE: Dimethenamid-ESA; LC-ESI-QTOF; MS2; 50 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$NAME: Dimethenamid-ESA
CH$COMPOUND_CLASS: Transformation_product; Herbicide; Metabolite
CH$FORMULA: C12H19NO5S2
CH$EXACT_MASS: 321.0705
CH$SMILES: CC1=CSC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C
CH$IUPAC: InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)
CH$LINK: CAS
205939-58-8
CH$LINK: INCHIKEY
YMYKMSAZEZQEER-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.036 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 322.0778
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: splash10-0uxr-0900000000-4358191f552af6c86f3f
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
39.0238 0.8 10
41.0389 2.8 37
42.0347 1.4 18
43.018 2 26
45.034 3.7 49
58.9958 1.7 22
65.0386 1.1 14
67.0549 1.2 16
73.0648 5.2 70
77.0388 1.9 25
79.0539 2.1 28
80.0489 0.9 12
82.0653 3.4 45
83.0497 0.8 10
85.0104 0.9 12
91.0543 3 40
93.0706 2.1 28
94.0652 4.5 60
95.0735 4.8 64
97.011 3.9 52
99.0268 2.1 28
105.0582 1.4 18
105.0698 1.2 16
106.0648 1.2 16
107.0741 0.8 10
108.0811 3 40
111.0266 29 390
112.0219 1.5 20
112.0343 6.5 87
113.0369 5.7 76
114.037 1.3 17
115.0546 1.3 17
117.0695 2.5 33
118.0646 4 53
119.0728 9.2 124
120.0807 4.3 57
122.0961 1.7 22
123.0267 1.2 16
124.0212 1.1 14
124.0329 1.9 25
125.0293 3.4 45
125.0417 18 242
126.0375 33.6 452
127.0202 2.8 37
127.0458 5.9 79
128.0522 6.3 84
132.08 3.4 45
133.089 7.8 105
134.0162 0.8 10
134.0965 29.7 400
135.0266 7.9 106
135.1041 4.5 60
136.1106 1.1 14
137.0292 3.1 41
138.0372 23 310
139.0448 2 26
140.0539 3.2 43
149.0412 6.9 93
150.0407 13.4 180
151.0452 11.1 149
152.0192 20 269
152.0529 74.1 999
153.0598 2.8 37
154.0318 0.8 10
154.0662 1.2 16
162.0905 1.5 20
164.053 1.5 20
166.0328 5.5 74
166.0683 65.7 885
167.039 1.7 22
167.076 9.2 124
168.0474 4.7 63
168.0842 19.1 257
169.0545 1.2 16
176.1078 4.9 66
194.0634 9 121
208.0784 1.4 18
210.094 6.8 91
//