ACCESSION: MSBNK-LCSB-LU058605
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 75; 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 9035
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9034
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 11282647.9375
MS$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$SPLASH: splash10-03g0-2900000000-788104c69ed82b7418ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.9
51.023 C4H3+ 1 51.0229 1.57
53.0022 C3HO+ 2 53.0022 0.23
53.0386 C4H5+ 1 53.0386 0.65
55.0178 C3H3O+ 2 55.0178 -0.17
55.0543 C4H7+ 1 55.0542 0.86
56.0495 C3H6N+ 1 56.0495 0.57
58.995 C2H3S+ 1 58.995 -0.48
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 -0.59
69.0699 C5H9+ 1 69.0699 -0.11
70.065 C4H8N+ 1 70.0651 -1.62
70.9949 C3H3S+ 1 70.995 -1.47
73.0106 C3H5S+ 1 73.0106 -1.04
73.0648 C4H9O+ 2 73.0648 -0.38
75.0229 C6H3+ 1 75.0229 0.21
75.9948 C2H3ClN+ 2 75.9949 -0.18
76.9788 C2H2ClO+ 1 76.9789 -0.43
77.0385 C6H5+ 1 77.0386 -1.62
78.0464 C6H6+ 1 78.0464 -0.07
79.0179 C5H3O+ 2 79.0178 0.67
79.0542 C6H7+ 1 79.0542 -0.01
80.0495 C5H6N+ 1 80.0495 -0.12
81.0335 C5H5O+ 2 81.0335 0.31
81.0574 C5H7N+ 1 81.0573 1.75
81.0699 C6H9+ 1 81.0699 0.77
82.0651 C5H8N+ 1 82.0651 -0.18
85.0106 C4H5S+ 1 85.0106 -0.01
86.9996 C4H4Cl+ 1 86.9996 -0.15
91.0543 C7H7+ 1 91.0542 0.27
92.0495 C6H6N+ 1 92.0495 0.4
93.0574 C6H7N+ 1 93.0573 0.66
93.0699 C7H9+ 1 93.0699 0.47
94.0413 C6H6O+ 2 94.0413 0.17
94.0652 C6H8N+ 1 94.0651 0.27
95.0492 C6H7O+ 2 95.0491 0.34
95.073 C6H9N+ 1 95.073 0.12
96.0567 C6H8O+ 2 96.057 -2.49
96.0808 C6H10N+ 1 96.0808 0.23
97.0107 C5H5S+ 1 97.0106 0.68
98.0186 C5H6S+ 1 98.0185 1.01
99.0263 C5H7S+ 1 99.0263 -0.13
100.0216 C4H6NS+ 1 100.0215 0.24
101.0421 C5H9S+ 1 101.0419 1.14
102.0465 C8H6+ 1 102.0464 1.38
103.0542 C8H7+ 1 103.0542 0.07
104.0495 C7H6N+ 1 104.0495 0.06
105.0573 C7H7N+ 1 105.0573 0.46
105.0699 C8H9+ 1 105.0699 -0.01
106.0651 C7H8N+ 1 106.0651 -0.52
107.073 C7H9N+ 1 107.073 0.45
107.0855 C8H11+ 1 107.0855 -0.5
108.0808 C7H10N+ 1 108.0808 0.48
109.0106 C6H5S+ 1 109.0106 -0.02
110.0185 C6H6S+ 1 110.0185 0.64
110.0604 C6H8NO+ 1 110.06 3.6
111.0263 C6H7S+ 1 111.0263 0.12
112.0216 C5H6NS+ 1 112.0215 0.25
112.0341 C6H8S+ 1 112.0341 0.02
113.0295 C5H7NS+ 1 113.0294 0.76
113.0419 C6H9S+ 1 113.0419 -0.21
114.0371 C5H8NS+ 1 114.0372 -0.62
115.0542 C9H7+ 2 115.0542 0.05
116.0262 C5H7ClN+ 2 116.0262 0.37
117.0574 C8H7N+ 1 117.0573 0.47
117.0699 C9H9+ 2 117.0699 -0.07
118.0651 C8H8N+ 1 118.0651 -0.02
118.0777 C9H10+ 2 118.0777 0.28
119.0731 C8H9N+ 1 119.073 1.24
120.0808 C8H10N+ 1 120.0808 0.12
121.0648 C8H9O+ 2 121.0648 -0.06
122.0963 C8H12N+ 1 122.0964 -0.82
123.0139 C6H5NS+ 1 123.0137 1.51
123.0262 C7H7S+ 1 123.0263 -0.75
124.0216 C6H6NS+ 1 124.0215 0.36
124.0342 C7H8S+ 1 124.0341 0.89
125.0295 C6H7NS+ 1 125.0294 1
125.042 C7H9S+ 1 125.0419 0.55
126.0372 C6H8NS+ 1 126.0372 0.17
127.0212 C6H7OS+ 2 127.0212 -0.42
127.045 C6H9NS+ 1 127.045 -0.11
127.0576 C7H11S+ 1 127.0576 -0.13
128.029 C6H8OS+ 2 128.029 -0.34
128.0528 C6H10NS+ 1 128.0528 -0.14
129.0102 C6H6ClO+ 1 129.0102 -0.03
129.0369 C6H9OS+ 2 129.0369 0.4
132.0807 C9H10N+ 2 132.0808 -0.29
133.0886 C9H11N+ 1 133.0886 0.08
134.0964 C9H12N+ 1 134.0964 0.1
135.0262 C8H7S+ 1 135.0263 -0.59
135.1042 C9H13N+ 1 135.1043 -0.11
136.0216 C7H6NS+ 1 136.0215 0.36
136.0342 C8H8S+ 1 136.0341 0.67
137.0294 C7H7NS+ 1 137.0294 0.37
138.0373 C7H8NS+ 1 138.0372 0.39
138.9946 C7H4ClO+ 1 138.9945 0.71
139.0056 C9HNO+ 1 139.0053 2.55
140.0528 C7H10NS+ 1 140.0528 -0.12
141.0735 C8H13S+ 1 141.0732 2.04
142.0082 C6H6O2S+ 2 142.0083 -0.84
144.9873 C6H6ClS+ 1 144.9873 -0.33
147.0033 C6H8ClS+ 1 147.003 2
149.042 C9H9S+ 1 149.0419 0.53
150.0372 C8H8NS+ 2 150.0372 0.26
151.0455 C8H9NS+ 1 151.045 2.9
151.0576 C9H11S+ 2 151.0576 0.26
152.0166 C7H6NOS+ 1 152.0165 0.65
152.0529 C8H10NS+ 2 152.0528 0.2
153.0243 C7H7NOS+ 1 153.0243 -0.23
153.0607 C8H11NS+ 2 153.0607 -0.08
154.032 C7H8NOS+ 1 154.0321 -0.7
154.0685 C8H12NS+ 2 154.0685 0.14
158.0368 C7H9ClNO+ 2 158.0367 0.21
159.0028 C7H8ClS+ 1 159.003 -0.9
166.0321 C8H8NOS+ 1 166.0321 0.21
166.0685 C9H12NS+ 2 166.0685 0.07
167.0763 C9H13NS+ 2 167.0763 -0.37
168.0477 C8H10NOS+ 1 168.0478 -0.48
168.0842 C9H14NS+ 2 168.0841 0.11
171.998 C7H7ClNS+ 2 171.9982 -1.4
174.0137 C7H9ClNS+ 2 174.0139 -1.09
183.9981 C8H7ClNS+ 2 183.9982 -0.79
186.0139 C8H9ClNS+ 2 186.0139 0.07
202.0092 C8H9ClNOS+ 2 202.0088 2.04
203.0167 C8H10ClNOS+ 2 203.0166 0.33
244.0557 C11H15ClNOS+ 1 244.0557 0.04
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
50.0152 2664 2
51.023 3185.6 3
53.0022 14550.3 16
53.0386 43510.4 48
55.0178 7615.4 8
55.0543 6367.6 7
56.0495 18448.5 20
58.995 68268.2 75
65.0385 20540.6 22
67.0542 58320.2 64
69.0699 2946.7 3
70.065 2558.3 2
70.9949 12011.1 13
73.0106 14197.7 15
73.0648 75946.8 84
75.0229 9922.7 11
75.9948 9129.8 10
76.9788 123046.7 136
77.0385 14881.1 16
78.0464 18045.4 20
79.0179 3204.2 3
79.0542 38826.1 43
80.0495 10203.8 11
81.0335 5528.9 6
81.0574 2657.3 2
81.0699 2548.5 2
82.0651 12086.4 13
85.0106 16537.9 18
86.9996 24807.9 27
91.0543 185820 206
92.0495 3198.3 3
93.0574 20305.7 22
93.0699 172868.5 191
94.0413 11622.6 12
94.0652 65449.2 72
95.0492 137357.1 152
95.073 128115.9 142
96.0567 2358.8 2
96.0808 4530 5
97.0107 34372.8 38
98.0186 5378.8 5
99.0263 57896.5 64
100.0216 3174.9 3
101.0421 26871.6 29
102.0465 3873.5 4
103.0542 188611.4 209
104.0495 15785 17
105.0573 28890 32
105.0699 9101.9 10
106.0651 10649.4 11
107.073 7536.4 8
107.0855 10661.3 11
108.0808 52157.9 57
109.0106 6840.3 7
110.0185 9289.9 10
110.0604 2824.9 3
111.0263 899660.4 999
112.0216 11426.5 12
112.0341 77063 85
113.0295 20844.7 23
113.0419 63042.2 70
114.0371 11227.8 12
115.0542 8674.5 9
116.0262 3184.5 3
117.0574 20754.8 23
117.0699 39528.3 43
118.0651 30031.4 33
118.0777 9150.4 10
119.0731 21702.1 24
120.0808 86006.7 95
121.0648 164517.2 182
122.0963 19476.3 21
123.0139 5130.1 5
123.0262 20781.4 23
124.0216 17206.4 19
124.0342 42533.8 47
125.0295 23265.8 25
125.042 101745.3 112
126.0372 574385.6 637
127.0212 24214.5 26
127.045 52499.3 58
127.0576 24255.9 26
128.029 6377.8 7
128.0528 120233.6 133
129.0102 68594.2 76
129.0369 21875.1 24
132.0807 7708.8 8
133.0886 13932.5 15
134.0964 62716.6 69
135.0262 14399 15
135.1042 115876.4 128
136.0216 31968.3 35
136.0342 12270.4 13
137.0294 90284 100
138.0373 242501.5 269
138.9946 225654.6 250
139.0056 159638.7 177
140.0528 28650.9 31
141.0735 3821.7 4
142.0082 4899.2 5
144.9873 2920.5 3
147.0033 5524.7 6
149.042 15806.1 17
150.0372 109427.2 121
151.0455 26474.3 29
151.0576 82589.9 91
152.0166 102441.7 113
152.0529 255134.2 283
153.0243 112122.1 124
153.0607 71324.9 79
154.032 31444.7 34
154.0685 14620.9 16
158.0368 6630.8 7
159.0028 5525.8 6
166.0321 35283.2 39
166.0685 35433.5 39
167.0763 31526.9 35
168.0477 18616 20
168.0842 360373.1 400
171.998 4631.1 5
174.0137 4827.1 5
183.9981 2597.6 2
186.0139 34240.7 38
202.0092 4605.5 5
203.0167 11939.6 13
244.0557 22456.7 24
//
