ACCESSION: MSBNK-LCSB-LU058604
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 586
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9054
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9052
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 275.0747
CH$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$LINK: CHEMSPIDER
82842
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.366 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12598356
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-02t9-1900000000-0117e105b43ebf3a86f3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 4.28
51.0231 C4H3+ 1 51.0229 2.84
53.0023 C3HO+ 2 53.0022 1.82
53.0386 C4H5+ 1 53.0386 0.79
55.0179 C3H3O+ 2 55.0178 1.91
55.0543 C4H7+ 1 55.0542 1.35
56.0495 C3H6N+ 1 56.0495 0.51
58.995 C2H3S+ 1 58.995 0.49
65.0386 C5H5+ 1 65.0386 0.21
67.0542 C5H7+ 1 67.0542 -0.02
70.0651 C4H8N+ 1 70.0651 -0.86
70.995 C3H3S+ 1 70.995 -0.4
73.0107 C3H5S+ 1 73.0106 0.84
73.0648 C4H9O+ 2 73.0648 0.45
75.9949 C2H3ClN+ 2 75.9949 0.92
76.9789 C2H2ClO+ 1 76.9789 0.36
78.0464 C6H6+ 1 78.0464 0.32
79.018 C5H3O+ 2 79.0178 2.22
79.0542 C6H7+ 1 79.0542 0.18
82.0652 C5H8N+ 1 82.0651 1.22
85.0108 C4H5S+ 1 85.0106 1.25
86.9997 C4H4Cl+ 1 86.9996 1.07
91.0543 C7H7+ 1 91.0542 0.85
93.07 C7H9+ 1 93.0699 1.29
94.0412 C6H6O+ 2 94.0413 -0.88
94.0652 C6H8N+ 1 94.0651 0.6
95.0492 C6H7O+ 2 95.0491 0.83
95.073 C6H9N+ 1 95.073 1.01
96.0807 C6H10N+ 1 96.0808 -0.8
97.0108 C5H5S+ 1 97.0106 1.54
99.0264 C5H7S+ 1 99.0263 0.72
101.0422 C5H9S+ 1 101.0419 2.5
103.0543 C8H7+ 1 103.0542 0.81
104.0498 C7H6N+ 1 104.0495 3.21
105.0574 C7H7N+ 1 105.0573 0.75
105.0701 C8H9+ 1 105.0699 2.53
106.0651 C7H8N+ 1 106.0651 -0.52
107.0855 C8H11+ 1 107.0855 0.21
108.0809 C7H10N+ 1 108.0808 1.04
110.0185 C6H6S+ 1 110.0185 0.44
111.0264 C6H7S+ 1 111.0263 0.81
112.0216 C5H6NS+ 1 112.0215 0.32
112.0342 C6H8S+ 1 112.0341 0.29
113.0296 C5H7NS+ 1 113.0294 1.7
113.042 C6H9S+ 1 113.0419 0.8
114.0373 C5H8NS+ 1 114.0372 1.19
115.0542 C9H7+ 2 115.0542 -0.41
116.0262 C5H7ClN+ 2 116.0262 0.17
117.0573 C8H7N+ 1 117.0573 -0.12
117.07 C9H9+ 2 117.0699 1.1
118.0651 C8H8N+ 1 118.0651 -0.47
118.0778 C9H10+ 2 118.0777 0.8
119.073 C8H9N+ 1 119.073 0.79
120.0809 C8H10N+ 1 120.0808 0.94
121.0649 C8H9O+ 2 121.0648 0.89
122.0965 C8H12N+ 1 122.0964 0.31
123.0263 C7H7S+ 1 123.0263 0.24
124.0217 C6H6NS+ 1 124.0215 1.03
124.0342 C7H8S+ 1 124.0341 1.01
125.0296 C6H7NS+ 1 125.0294 1.85
125.0421 C7H9S+ 1 125.0419 1.03
126.0373 C6H8NS+ 1 126.0372 0.95
127.0213 C6H7OS+ 2 127.0212 0.72
127.0452 C6H9NS+ 1 127.045 1.21
127.0577 C7H11S+ 1 127.0576 0.47
128.0292 C6H8OS+ 2 128.029 1.09
128.0529 C6H10NS+ 1 128.0528 0.57
129.0102 C6H6ClO+ 1 129.0102 0.21
129.037 C6H9OS+ 2 129.0369 0.87
132.0811 C9H10N+ 2 132.0808 2.14
133.0887 C9H11N+ 1 133.0886 0.77
134.0965 C9H12N+ 1 134.0964 0.67
135.0264 C8H7S+ 1 135.0263 0.43
135.1043 C9H13N+ 1 135.1043 0.68
136.0218 C7H6NS+ 1 136.0215 1.93
136.0342 C8H8S+ 1 136.0341 0.78
137.0295 C7H7NS+ 1 137.0294 1.04
138.0373 C7H8NS+ 1 138.0372 0.83
138.9947 C7H4ClO+ 1 138.9945 1.04
139.0052 C9HNO+ 1 139.0053 -0.64
140.0528 C7H10NS+ 1 140.0528 -0.12
141.0735 C8H13S+ 1 141.0732 2.04
142.0081 C6H6O2S+ 2 142.0083 -1.49
144.9877 C6H6ClS+ 1 144.9873 2.3
147.0031 C6H8ClS+ 1 147.003 1.17
149.0425 C9H9S+ 1 149.0419 3.8
150.0374 C8H8NS+ 1 150.0372 1.07
151.0459 C8H9NS+ 1 151.045 5.73
151.0577 C9H11S+ 1 151.0576 0.97
152.0166 C7H6NOS+ 1 152.0165 1.15
152.053 C8H10NS+ 1 152.0528 1
153.0244 C7H7NOS+ 1 153.0243 0.67
153.0608 C8H11NS+ 2 153.0607 0.61
154.0323 C7H8NOS+ 1 154.0321 0.98
154.0682 C8H12NS+ 2 154.0685 -1.75
158.0365 C7H9ClNO+ 2 158.0367 -1.24
159.0034 C7H8ClS+ 1 159.003 2.46
166.0324 C8H8NOS+ 1 166.0321 1.68
166.0687 C9H12NS+ 2 166.0685 0.99
167.0765 C9H13NS+ 2 167.0763 1.18
168.0843 C9H14NS+ 2 168.0841 0.83
171.9983 C7H7ClNS+ 2 171.9982 0.64
174.0141 C7H9ClNS+ 2 174.0139 1.02
183.9987 C8H7ClNS+ 2 183.9982 2.85
186.014 C8H9ClNS+ 2 186.0139 0.89
202.0089 C8H9ClNOS+ 2 202.0088 0.46
203.0168 C8H10ClNOS+ 2 203.0166 1.08
204.0246 C8H11ClNOS+ 2 204.0244 0.88
244.0559 C11H15ClNOS+ 1 244.0557 0.86
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
50.0153 2310.6 1
51.0231 2843.1 2
53.0023 9655.8 7
53.0386 17049 12
55.0179 3593.9 2
55.0543 4532.4 3
56.0495 21925.7 16
58.995 33554.3 24
65.0386 5062.8 3
67.0542 13252 9
70.0651 3027.5 2
70.995 3122.7 2
73.0107 5281.2 3
73.0648 99463.5 72
75.9949 4467.9 3
76.9789 130630.4 95
78.0464 6011.9 4
79.018 3010.9 2
79.0542 12124.9 8
82.0652 4302.6 3
85.0108 5810 4
86.9997 7466.2 5
91.0543 89364.5 65
93.07 170126.7 124
94.0412 3558.2 2
94.0652 25076.2 18
95.0492 45575.7 33
95.073 48929.6 35
96.0807 3061 2
97.0108 10733.7 7
99.0264 27905.6 20
101.0422 12406.6 9
103.0543 98143.8 71
104.0498 2882.3 2
105.0574 7228.9 5
105.0701 4134.7 3
106.0651 4411.1 3
107.0855 12088.4 8
108.0809 41594.6 30
110.0185 4423.1 3
111.0264 749524 549
112.0216 5268.2 3
112.0342 36749 26
113.0296 14608.1 10
113.042 52292.5 38
114.0373 13348.5 9
115.0542 5037.8 3
116.0262 12221.8 8
117.0573 11020.7 8
117.07 29986.3 21
118.0651 12313.5 9
118.0778 5120.3 3
119.073 3798.3 2
120.0809 31735.2 23
121.0649 338545.9 248
122.0965 19281.6 14
123.0263 12792.8 9
124.0217 3488.9 2
124.0342 35037.4 25
125.0296 5275.4 3
125.0421 82185.3 60
126.0373 326691.8 239
127.0213 29919 21
127.0452 41437.4 30
127.0577 49424 36
128.0292 6259.5 4
128.0529 98203 72
129.0102 30490.7 22
129.037 34011.2 24
132.0811 5680.6 4
133.0887 8771.3 6
134.0965 53357.6 39
135.0264 9456.2 6
135.1043 133568.2 97
136.0218 8115.2 5
136.0342 7935.4 5
137.0295 58231.3 42
138.0373 138753.5 101
138.9947 420603.1 308
139.0052 72712 53
140.0528 33823 24
141.0735 6347.8 4
142.0081 3242.6 2
144.9877 4316.9 3
147.0031 6194 4
149.0425 10396.5 7
150.0374 95680.6 70
151.0459 23734.5 17
151.0577 148487.9 108
152.0166 47529.7 34
152.053 194624.5 142
153.0244 104308.8 76
153.0608 53992.5 39
154.0323 32086.3 23
154.0682 14737.8 10
158.0365 5934.7 4
159.0034 4977.6 3
166.0324 45361.6 33
166.0687 44089.9 32
167.0765 117704.9 86
168.0843 1361766.4 999
171.9983 4110.6 3
174.0141 9242.1 6
183.9987 2262.5 1
186.014 84625.5 62
202.0089 15835 11
203.0168 49848.3 36
204.0246 16086.3 11
244.0559 291644.5 213
//
