ACCESSION: MSBNK-LCSB-LU058606
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 90; 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 9010
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9009
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 13422728.5
MS$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$SPLASH: splash10-0ims-4900000000-9a891d8d3c664586d6ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 0.6
53.0022 C3HO+ 2 53.0022 0.81
53.0386 C4H5+ 1 53.0386 0.36
55.0179 C3H3O+ 2 55.0178 0.32
55.0543 C4H7+ 1 55.0542 1.48
56.0495 C3H6N+ 1 56.0495 0.3
58.995 C2H3S+ 1 58.995 -0.03
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.25
69.0698 C5H9+ 1 69.0699 -0.66
70.9949 C3H3S+ 1 70.995 -0.94
73.0106 C3H5S+ 1 73.0106 0
73.0648 C4H9O+ 2 73.0648 0.04
75.0229 C6H3+ 1 75.0229 0.11
75.9948 C2H3ClN+ 2 75.9949 -1.19
76.9789 C2H2ClO+ 1 76.9789 -0.23
77.0386 C6H5+ 1 77.0386 -0.23
78.0464 C6H6+ 1 78.0464 -0.17
79.0178 C5H3O+ 2 79.0178 -0.68
79.0542 C6H7+ 1 79.0542 -0.3
80.0496 C5H6N+ 1 80.0495 1.41
81.0334 C5H5O+ 2 81.0335 -0.63
81.0574 C5H7N+ 1 81.0573 0.62
81.0698 C6H9+ 1 81.0699 -0.36
82.0651 C5H8N+ 1 82.0651 -0.08
85.0106 C4H5S+ 1 85.0106 -0.01
86.9996 C4H4Cl+ 1 86.9996 0.37
91.0543 C7H7+ 1 91.0542 0.35
92.0495 C6H6N+ 1 92.0495 -0.26
93.0574 C6H7N+ 1 93.0573 0.66
93.0699 C7H9+ 1 93.0699 0.47
94.0414 C6H6O+ 2 94.0413 0.98
94.0652 C6H8N+ 1 94.0651 0.35
95.0492 C6H7O+ 2 95.0491 0.34
95.073 C6H9N+ 1 95.073 0.12
96.0569 C6H8O+ 2 96.057 -0.27
96.0807 C6H10N+ 1 96.0808 -0.64
97.0107 C5H5S+ 1 97.0106 0.2
98.0185 C5H6S+ 1 98.0185 0.23
99.0263 C5H7S+ 1 99.0263 0.03
100.0216 C4H6NS+ 1 100.0215 0.39
101.042 C5H9S+ 1 101.0419 0.69
102.0464 C8H6+ 1 102.0464 -0.49
103.0543 C8H7+ 1 103.0542 0.29
104.0495 C7H6N+ 1 104.0495 0.28
105.0573 C7H7N+ 1 105.0573 0.24
105.0698 C8H9+ 1 105.0699 -0.88
106.0651 C7H8N+ 1 106.0651 -0.3
107.0729 C7H9N+ 1 107.073 -0.12
107.0856 C8H11+ 1 107.0855 0.28
108.0808 C7H10N+ 1 108.0808 -0.01
109.0107 C6H5S+ 1 109.0106 0.47
110.0186 C6H6S+ 1 110.0185 0.99
110.06 C6H8NO+ 1 110.06 0.06
111.0263 C6H7S+ 1 111.0263 0.05
112.0217 C5H6NS+ 1 112.0215 1.14
112.0341 C6H8S+ 1 112.0341 -0.12
113.0294 C5H7NS+ 1 113.0294 0.01
113.0419 C6H9S+ 1 113.0419 -0.69
114.0371 C5H8NS+ 1 114.0372 -0.49
115.0542 C9H7+ 2 115.0542 -0.35
117.0574 C8H7N+ 1 117.0573 0.47
117.0698 C9H9+ 2 117.0699 -0.47
118.0652 C8H8N+ 1 118.0651 0.24
118.0776 C9H10+ 2 118.0777 -1.14
119.073 C8H9N+ 1 119.073 0.4
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 2 121.0648 -0.25
122.0965 C8H12N+ 1 122.0964 0.37
123.0137 C6H5NS+ 1 123.0137 -0.17
123.0263 C7H7S+ 1 123.0263 0.12
124.0216 C6H6NS+ 1 124.0215 0.54
124.0342 C7H8S+ 1 124.0341 0.4
125.0295 C6H7NS+ 1 125.0294 0.93
125.042 C7H9S+ 1 125.0419 0.06
126.0372 C6H8NS+ 1 126.0372 0.17
127.0214 C6H7OS+ 2 127.0212 1.32
127.0451 C6H9NS+ 1 127.045 0.55
127.0577 C7H11S+ 1 127.0576 0.89
128.0528 C6H10NS+ 1 128.0528 -0.38
129.0102 C6H6ClO+ 1 129.0102 0.09
129.0368 C6H9OS+ 2 129.0369 -0.78
132.0807 C9H10N+ 2 132.0808 -0.64
133.0885 C9H11N+ 1 133.0886 -1.07
134.0964 C9H12N+ 1 134.0964 -0.24
135.0262 C8H7S+ 1 135.0263 -0.7
135.1042 C9H13N+ 1 135.1043 -0.11
136.0216 C7H6NS+ 1 136.0215 0.58
136.034 C8H8S+ 1 136.0341 -0.67
137.0294 C7H7NS+ 1 137.0294 0.26
138.0372 C7H8NS+ 1 138.0372 0.17
138.9947 C7H4ClO+ 1 138.9945 1.26
139.0057 C9HNO+ 1 139.0053 3.43
140.053 C7H10NS+ 1 140.0528 0.86
142.0076 C6H6O2S+ 2 142.0083 -4.71
144.987 C6H6ClS+ 1 144.9873 -2.12
149.042 C9H9S+ 1 149.0419 0.63
150.0372 C8H8NS+ 2 150.0372 0.26
151.0451 C8H9NS+ 1 151.045 0.78
151.0574 C9H11S+ 2 151.0576 -1.46
152.0165 C7H6NOS+ 1 152.0165 0.35
152.0529 C8H10NS+ 2 152.0528 0.09
153.0243 C7H7NOS+ 1 153.0243 0.37
153.0607 C8H11NS+ 2 153.0607 0.12
154.0322 C7H8NOS+ 1 154.0321 0.49
154.0684 C8H12NS+ 2 154.0685 -0.66
158.0369 C7H9ClNO+ 2 158.0367 0.98
159.0035 C7H8ClS+ 1 159.003 3.61
166.0322 C8H8NOS+ 1 166.0321 0.67
166.0688 C9H12NS+ 2 166.0685 1.54
167.0758 C9H13NS+ 2 167.0763 -2.83
168.0481 C8H10NOS+ 1 168.0478 2.06
168.0841 C9H14NS+ 2 168.0841 -0.08
186.0141 C8H9ClNS+ 2 186.0139 1.22
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
51.023 4910.8 7
53.0022 18268.7 28
53.0386 62063.9 96
55.0179 6879.9 10
55.0543 7427.4 11
56.0495 18868.8 29
58.995 78567.3 122
65.0385 52967.3 82
67.0542 108672.6 169
69.0698 3317.3 5
70.9949 27349.3 42
73.0106 6037.3 9
73.0648 30279.3 47
75.0229 32129.3 49
75.9948 6354.6 9
76.9789 62791.9 97
77.0386 26996.6 42
78.0464 44833.6 69
79.0178 4212.3 6
79.0542 43666.2 67
80.0496 22791.7 35
81.0334 8426.9 13
81.0574 10464 16
81.0698 6525.7 10
82.0651 25859.1 40
85.0106 23462.9 36
86.9996 24773.9 38
91.0543 171188.2 266
92.0495 8591.2 13
93.0574 46652 72
93.0699 82420 128
94.0414 16834.9 26
94.0652 132821.5 206
95.0492 195660.9 304
95.073 178664.4 277
96.0569 3900.2 6
96.0807 3283.2 5
97.0107 56547.1 87
98.0185 8152.5 12
99.0263 64645.7 100
100.0216 4294.6 6
101.042 15009.6 23
102.0464 6168.2 9
103.0543 159690.3 248
104.0495 29594 46
105.0573 57330.3 89
105.0698 6588 10
106.0651 18803 29
107.0729 8631.8 13
107.0856 7463.3 11
108.0808 44358.9 69
109.0107 16285.5 25
110.0186 12723.9 19
110.06 5626.8 8
111.0263 642100.8 999
112.0217 13166.1 20
112.0341 60417.5 93
113.0294 19243.9 29
113.0419 39480.2 61
114.0371 10198.8 15
115.0542 12681.2 19
117.0574 27122.1 42
117.0698 20611.3 32
118.0652 37198.4 57
118.0776 5175.7 8
119.073 46095.3 71
120.0808 97454.5 151
121.0648 42756.9 66
122.0965 9386.9 14
123.0137 11170.7 17
123.0263 22503 35
124.0216 29281.7 45
124.0342 26972.9 41
125.0295 32051.8 49
125.042 62854.4 97
126.0372 492738 766
127.0214 10738.5 16
127.0451 29663.1 46
127.0577 7043.1 10
128.0528 59718.6 92
129.0102 65506.3 101
129.0368 9086.3 14
132.0807 6867.2 10
133.0885 6148.1 9
134.0964 58475.1 90
135.0262 16864.2 26
135.1042 42110.6 65
136.0216 58908 91
136.034 10654.8 16
137.0294 67040 104
138.0372 224900.2 349
138.9947 70504.5 109
139.0057 142598.6 221
140.053 14545.7 22
142.0076 2122.2 3
144.987 2406 3
149.042 6797 10
150.0372 76373.3 118
151.0451 14393.3 22
151.0574 16178.2 25
152.0165 159175 247
152.0529 154717.1 240
153.0243 44639 69
153.0607 40564.1 63
154.0322 18255.7 28
154.0684 7452.1 11
158.0369 2283.3 3
159.0035 3073.4 4
166.0322 15009.4 23
166.0688 12892 20
167.0758 5339.9 8
168.0481 2983.8 4
168.0841 53327.3 82
186.0141 6236.5 9
//
