ACCESSION: MSBNK-Athens_Univ-AU339104
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3391
CH$NAME: Dimethenamid
CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0746775
CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C
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$LINK: CHEBI
83638
CH$LINK: KEGG
C18499
CH$LINK: PUBCHEM
CID:91744
CH$LINK: INCHIKEY
JLYFCTQDENRSOL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82842
CH$LINK: COMPTOX
DTXSID4032376
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 404.2072
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-0gb9-0900000000-d31d29290511953f865b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0266 C6H7S+ 2 111.0263 3.1
112.0305 C9H4+ 3 112.0308 -1.96
113.042 C6H9S+ 2 113.0419 0.29
114.0372 C5H8NS+ 1 114.0372 0.11
115.0553 ClH16O2S+ 3 115.0554 -1.02
117.057 C8H7N+ 2 117.0573 -2.72
117.0682 C3H14ClO2+ 2 117.0677 4.19
118.0657 C8H8N+ 1 118.0651 4.65
118.0761 C3H15ClO2+ 2 118.0755 4.89
119.0713 C2H14ClNO2+ 2 119.0708 4.36
120.0803 C8H10N+ 2 120.0808 -3.84
122.0965 C8H12N+ 2 122.0964 0.81
123.0133 C6H5NS+ 2 123.0137 -3.46
123.0259 C7H7S+ 2 123.0263 -2.86
124.0214 C6H6NS+ 2 124.0215 -1.55
124.0335 C7H8S+ 3 124.0341 -4.67
125.0293 C6H7NS+ 2 125.0294 -0.9
125.0412 C7H9S+ 3 125.0419 -6.02
126.0368 C6H8NS+ 2 126.0372 -3.24
127.0208 C6H7OS+ 3 127.0212 -3.11
127.0424 ClH14NO2S+ 3 127.0428 -3.1
127.0571 C7H11S+ 3 127.0576 -3.73
128.0323 C3H11ClNS+ 1 128.0295 21.36
128.0518 C6H10NS+ 3 128.0528 -7.99
129.0358 C6H9OS+ 4 129.0369 -8.09
129.0537 C3H12ClNO2+ 1 129.0551 -11.25
132.081 C9H10N+ 3 132.0808 1.85
133.0882 C9H11N+ 2 133.0886 -2.68
134.0565 C3H8N3O3+ 2 134.056 3.68
134.0958 C9H12N+ 2 134.0964 -4.38
135.0261 C8H7S+ 2 135.0263 -1.49
135.1032 C9H13N+ 2 135.1043 -7.92
136.0209 C7H6NS+ 3 136.0215 -4.5
136.033 C2H13ClO2S+ 3 136.0319 7.81
136.1067 C4H14N3O2+ 1 136.1081 -10.03
137.0284 C7H7NS+ 3 137.0294 -7.41
138.0364 C7H8NS+ 3 138.0372 -6.02
139.0237 C4H10ClNS+ 2 139.0217 14.23
139.0413 C10H5N+ 3 139.0417 -2.38
139.0566 C8H11S+ 3 139.0576 -7.19
140.033 C6H6NO3+ 2 140.0342 -8.86
140.0528 C7H10NS+ 2 140.0528 -0.41
141.0542 C4H12ClNO2+ 2 141.0551 -6.11
141.0725 C8H13S+ 3 141.0732 -5.61
144.9868 C6H6ClS+ 2 144.9873 -3.34
147.0013 C6H8ClS+ 2 147.003 -11.33
149.0237 C5H8ClNO2+ 2 149.0238 -0.8
149.041 C9H9S+ 3 149.0419 -6.37
150.0366 C8H8NS+ 3 150.0372 -4.09
151.0193 C8H6ClN+ 4 151.0183 6.58
151.0434 C2H14ClNO2S+ 3 151.0428 3.62
151.0566 C9H11S+ 3 151.0576 -6.69
152.0154 C7H6NOS+ 2 152.0165 -6.88
152.0522 C8H10NS+ 3 152.0528 -4.21
153.0234 C7H7NOS+ 2 153.0243 -5.96
153.0588 C2H16ClNO2S+ 3 153.0585 2.2
154.0302 C10H4NO+ 2 154.0287 9.4
154.0487 C5H13ClNS+ 1 154.0452 22.95
154.067 C2H17ClNO2S+ 3 154.0663 4.45
155.0208 C3H8ClN2O3+ 2 155.0218 -6.21
155.0324 C5H12ClOS+ 1 155.0292 20.65
155.0688 C5H14ClNO2+ 2 155.0708 -12.84
156.0278 C4H11ClNOS+ 1 156.0244 21.32
158.0358 C10H6O2+ 2 158.0362 -2.43
159.0027 C7H8ClS+ 2 159.003 -1.97
166.0312 C8H8NOS+ 2 166.0321 -5.55
166.0676 C9H12NS+ 3 166.0685 -5.37
167.0358 C11H5NO+ 1 167.0366 -4.3
167.0753 C9H13NS+ 3 167.0763 -6.13
168.0834 C9H14NS+ 3 168.0841 -4.44
169.0863 C6H16ClNO2+ 2 169.0864 -0.37
170.0794 C6H17ClNS+ 2 170.0765 17.39
171.9958 C10H3ClN+ 3 171.9949 5.5
174.0128 C10H6OS+ 3 174.0134 -3.44
183.9976 C11H4OS+ 3 183.9977 -0.49
186.0131 C11H6OS+ 3 186.0134 -1.59
187.0144 C11H6ClN+ 1 187.0183 -20.85
188.0106 C7H7ClNO3+ 5 188.0109 -1.74
202.0083 C11H6O2S+ 3 202.0083 0.09
203.0159 C11H7O2S+ 3 203.0161 -1.23
204.0055 C10H5ClN2O+ 1 204.0085 -14.86
204.0227 C11H8O2S+ 3 204.024 -6.19
205.012 C8H10ClO2S+ 1 205.0085 17.29
206.0209 C8H11ClO2S+ 1 206.0163 22.25
244.0553 C11H15ClNOS+ 1 244.0557 -1.72
245.0582 C10[13]CH15ClNOS+ 1 245.0587 -2.04
246.0523 C11H15[37]ClNOS+ 1 246.0529 -2.44
247.0549 C10[13]CH15[37]ClNOS+ 1 247.0558 -3.68
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
111.0266 4096 59
112.0305 552 7
113.042 476 6
114.0372 356 5
115.0553 448 6
117.057 568 8
117.0682 808 11
118.0657 1020 14
118.0761 512 7
119.0713 1172 16
120.0803 3960 57
122.0965 1224 17
123.0133 696 10
123.0259 996 14
124.0214 1500 21
124.0335 2184 31
125.0293 1504 21
125.0412 5324 76
126.0368 29224 421
127.0208 1288 18
127.0424 4336 62
127.0571 1848 26
128.0323 1036 14
128.0518 7016 101
129.0358 1316 18
129.0537 524 7
132.081 584 8
133.0882 548 7
134.0565 388 5
134.0958 5000 72
135.0261 788 11
135.1032 9368 134
136.0209 2320 33
136.033 872 12
136.1067 676 9
137.0284 6040 87
138.0364 18304 263
139.0237 420 6
139.0413 1696 24
139.0566 1048 15
140.033 524 7
140.0528 1904 27
141.0542 416 5
141.0725 348 5
144.9868 600 8
147.0013 384 5
149.0237 352 5
149.041 932 13
150.0366 9968 143
151.0193 540 7
151.0434 3232 46
151.0566 7364 106
152.0154 9036 130
152.0522 22952 330
153.0234 11860 170
153.0588 8080 116
154.0302 3576 51
154.0487 728 10
154.067 2284 32
155.0208 368 5
155.0324 372 5
155.0688 404 5
156.0278 472 6
158.0358 492 7
159.0027 504 7
166.0312 3968 57
166.0676 3484 50
167.0358 832 11
167.0753 7108 102
168.0834 69340 999
169.0863 6480 93
170.0794 2104 30
171.9958 568 8
174.0128 840 12
183.9976 372 5
186.0131 6196 89
187.0144 448 6
188.0106 1676 24
202.0083 880 12
203.0159 3344 48
204.0055 412 5
204.0227 1104 15
205.012 844 12
206.0209 444 6
244.0553 11676 168
245.0582 1260 18
246.0523 2956 42
247.0549 392 5
//
