ACCESSION: MSBNK-LCSB-LU058603
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 45; 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 9091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9090
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 15029368.3125
MS$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$SPLASH: splash10-014l-0940000000-b509dfcd671f246af30f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.63
53.0387 C4H5+ 1 53.0386 1.87
56.0495 C3H6N+ 1 56.0495 -0.11
58.995 C2H3S+ 1 58.995 -0.67
70.065 C4H8N+ 1 70.0651 -2.38
73.0647 C4H9O+ 2 73.0648 -0.69
76.9788 C2H2ClO+ 1 76.9789 -0.63
91.0542 C7H7+ 1 91.0542 -0.57
93.0699 C7H9+ 1 93.0699 0.39
94.0652 C6H8N+ 1 94.0651 1
95.0491 C6H7O+ 2 95.0491 -0.86
95.0729 C6H9N+ 1 95.073 -0.28
99.0262 C5H7S+ 1 99.0263 -0.74
101.0417 C5H9S+ 1 101.0419 -2.63
103.0543 C8H7+ 1 103.0542 0.51
107.0855 C8H11+ 1 107.0855 -0.22
108.0807 C7H10N+ 1 108.0808 -0.58
111.0263 C6H7S+ 1 111.0263 -0.15
112.0342 C6H8S+ 1 112.0341 0.77
113.0295 C5H7NS+ 1 113.0294 0.89
113.0418 C6H9S+ 1 113.0419 -0.96
114.0373 C5H8NS+ 1 114.0372 1.12
116.0262 C5H7ClN+ 2 116.0262 0.37
117.0698 C9H9+ 2 117.0699 -0.92
120.0809 C8H10N+ 1 120.0808 1.32
121.0648 C8H9O+ 2 121.0648 -0.12
122.0964 C8H12N+ 1 122.0964 -0.38
123.026 C7H7S+ 1 123.0263 -2.36
124.034 C7H8S+ 1 124.0341 -0.77
125.0419 C7H9S+ 1 125.0419 -0.37
126.0372 C6H8NS+ 1 126.0372 -0.26
127.0212 C6H7OS+ 2 127.0212 -0.06
127.045 C6H9NS+ 1 127.045 -0.35
127.0576 C7H11S+ 1 127.0576 -0.37
128.0287 C6H8OS+ 2 128.029 -2.36
128.0528 C6H10NS+ 1 128.0528 -0.62
129.01 C6H6ClO+ 1 129.0102 -1.21
129.0367 C6H9OS+ 2 129.0369 -1.02
132.0811 C9H10N+ 2 132.0808 2.83
133.0885 C9H11N+ 1 133.0886 -0.84
134.0965 C9H12N+ 1 134.0964 0.78
135.1042 C9H13N+ 1 135.1043 -0.11
137.0294 C7H7NS+ 1 137.0294 0.37
138.0372 C7H8NS+ 1 138.0372 0.06
138.9945 C7H4ClO+ 1 138.9945 -0.17
140.0528 C7H10NS+ 2 140.0528 -0.67
141.0733 C8H13S+ 1 141.0732 0.64
144.9875 C6H6ClS+ 1 144.9873 1.04
147.0028 C6H8ClS+ 1 147.003 -1.43
149.0421 C9H9S+ 1 149.0419 1.25
150.0372 C8H8NS+ 2 150.0372 -0.15
151.0576 C9H11S+ 2 151.0576 -0.15
152.0163 C7H6NOS+ 1 152.0165 -1.25
152.0528 C8H10NS+ 2 152.0528 -0.51
153.0243 C7H7NOS+ 1 153.0243 -0.13
153.0605 C8H11NS+ 2 153.0607 -0.98
154.032 C7H8NOS+ 1 154.0321 -0.8
154.0684 C8H12NS+ 2 154.0685 -0.46
159.0031 C7H8ClS+ 1 159.003 0.92
166.0321 C8H8NOS+ 1 166.0321 0.12
166.0685 C9H12NS+ 2 166.0685 0.16
167.0764 C9H13NS+ 2 167.0763 0.54
168.0841 C9H14NS+ 2 168.0841 -0.17
174.0143 C7H9ClNS+ 2 174.0139 2.6
186.0139 C8H9ClNS+ 2 186.0139 0.07
202.0088 C8H9ClNOS+ 2 202.0088 0.01
203.0165 C8H10ClNOS+ 2 203.0166 -0.34
204.0245 C8H11ClNOS+ 2 204.0244 0.06
244.0557 C11H15ClNOS+ 1 244.0557 -0.08
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0022 5243.9 2
53.0387 3355.9 1
56.0495 6519.1 2
58.995 11098.8 5
70.065 2362.4 1
73.0647 123841.1 56
76.9788 64337.7 29
91.0542 25444.6 11
93.0699 78908.9 36
94.0652 4288.7 1
95.0491 8188.4 3
95.0729 8860.5 4
99.0262 5559.8 2
101.0417 4120.4 1
103.0543 28170.5 12
107.0855 2612.8 1
108.0807 17903.7 8
111.0263 315144.8 144
112.0342 5190.9 2
113.0295 2510.5 1
113.0418 16097.6 7
114.0373 4502.1 2
116.0262 18827.8 8
117.0698 8382.7 3
120.0809 3491.7 1
121.0648 535841.1 246
122.0964 6917.4 3
123.026 2358.2 1
124.034 9272.3 4
125.0419 38318.8 17
126.0372 85694 39
127.0212 21111.1 9
127.045 10756 4
127.0576 22208.2 10
128.0287 2815.6 1
128.0528 32954.3 15
129.01 6214.3 2
129.0367 20847.8 9
132.0811 2519.8 1
133.0885 3245 1
134.0965 15900 7
135.1042 44401.1 20
137.0294 14503 6
138.0372 42302.8 19
138.9945 638382.1 293
140.0528 16480.2 7
141.0733 2757.4 1
144.9875 2616.7 1
147.0028 4436.7 2
149.0421 6021.6 2
150.0372 30152.3 13
151.0576 96306.2 44
152.0163 16980.1 7
152.0528 58232.9 26
153.0243 42471.1 19
153.0605 9689.9 4
154.032 10415.3 4
154.0684 9543.5 4
159.0031 2428.5 1
166.0321 26659.1 12
166.0685 42123.4 19
167.0764 149655.7 68
168.0841 2175481.2 999
174.0143 13843.7 6
186.0139 116991.2 53
202.0088 28909.1 13
203.0165 76016.3 34
204.0245 42150.4 19
244.0557 2096353.1 962
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