MassBank Record: SM839002



 Dimethenamid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM839002
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8390

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$EXACT_MASS: 275.07468 CH$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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.052 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0817 MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-0490000000-30b24083a329cea3171d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0497 C3H6N+ 1 56.0495 4 58.9952 C2H3S+ 1 58.995 2.6 73.0648 C4H9O+ 1 73.0648 0.71 76.9789 C2H2ClO+ 1 76.9789 0.52 93.0699 C7H9+ 1 93.0699 -0.12 94.0651 C6H8N+ 1 94.0651 0.14 95.073 C6H9N+ 1 95.073 0.3 99.0264 C5H7S+ 1 99.0263 0.92 107.0856 C8H11+ 1 107.0855 0.55 108.0808 C7H10N+ 1 108.0808 0.01 111.0263 C6H7S+ 1 111.0263 0.06 112.034 C6H8S+ 1 112.0341 -0.68 113.0419 C6H9S+ 1 113.0419 -0.27 114.0372 C5H8NS+ 1 114.0372 -0.23 116.0263 C5H7ClN+ 1 116.0262 0.95 117.0699 C9H9+ 1 117.0699 0.34 120.0808 C8H10N+ 1 120.0808 0.38 122.0964 C8H12N+ 1 122.0964 0.01 124.034 C7H8S+ 1 124.0341 -1.12 125.0419 C7H9S+ 1 125.0419 -0.44 126.0372 C6H8NS+ 1 126.0372 -0.16 127.0213 C6H7OS+ 2 127.0212 0.3 127.045 C6H9NS+ 1 127.045 -0.28 127.0576 C7H11S+ 1 127.0576 0.18 128.0528 C6H10NS+ 1 128.0528 -0.04 129.037 C6H9OS+ 2 129.0369 0.71 133.0886 C9H11N+ 1 133.0886 0.12 134.0964 C9H12N+ 1 134.0964 -0.11 135.1042 C9H13N+ 1 135.1043 -0.24 137.0295 C7H7NS+ 1 137.0294 0.59 138.0371 C7H8NS+ 1 138.0372 -0.9 139.0575 C8H11S+ 1 139.0576 -0.82 140.0528 C7H10NS+ 1 140.0528 -0.09 141.0732 C8H13S+ 1 141.0732 -0.15 149.042 C9H9S+ 1 149.0419 0.32 150.0372 C8H8NS+ 1 150.0372 -0.24 151.0449 C8H9NS+ 1 151.045 -0.91 151.0576 C9H11S+ 1 151.0576 0.18 152.0164 C7H6NOS+ 1 152.0165 -0.72 152.0528 C8H10NS+ 1 152.0528 -0.17 153.0243 C7H7NOS+ 1 153.0243 0.01 153.0607 C8H11NS+ 1 153.0607 0.26 154.0322 C7H8NOS+ 1 154.0321 0.83 166.0322 C8H8NOS+ 1 166.0321 0.38 166.0685 C9H12NS+ 1 166.0685 0.14 167.0763 C9H13NS+ 1 167.0763 0.07 168.0842 C9H14NS+ 1 168.0841 0.09 174.0137 C7H9ClNS+ 2 174.0139 -0.9 186.0139 C8H9ClNS+ 2 186.0139 0.28 202.0088 C8H9ClNOS+ 2 202.0088 0.16 203.0166 C8H10ClNOS+ 2 203.0166 -0.04 204.0246 C8H11ClNOS+ 2 204.0244 1.03 244.0558 C11H15ClNOS+ 1 244.0557 0.22 276.0821 C12H19ClNO2S+ 1 276.082 0.42 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 56.0497 458056.4 1 58.9952 1039637.6 2 73.0648 6859818.5 15 76.9789 4051163.2 9 93.0699 1370790.2 3 94.0651 465599.7 1 95.073 1313964.4 3 99.0264 774658.5 1 107.0856 467578.7 1 108.0808 1675313 3 111.0263 28518442 65 112.034 755842.3 1 113.0419 1483700.5 3 114.0372 566286.4 1 116.0263 1243867.5 2 117.0699 911915.4 2 120.0808 790020.5 1 122.0964 582218.9 1 124.034 942869.8 2 125.0419 2829265.8 6 126.0372 8372657.5 19 127.0213 1220062.8 2 127.045 725037.8 1 127.0576 1574357.1 3 128.0528 3084541.5 7 129.037 1397601.4 3 133.0886 565661.6 1 134.0964 1933605.9 4 135.1042 4879508 11 137.0295 1184621.2 2 138.0371 4053085.8 9 139.0575 573686 1 140.0528 1257590.9 2 141.0732 521889.3 1 149.042 495865.6 1 150.0372 2868765 6 151.0449 802599.8 1 151.0576 8518532 19 152.0164 1674580.5 3 152.0528 5961555 13 153.0243 3738165.2 8 153.0607 1310058 3 154.0322 843583.6 1 166.0322 2017049 4 166.0685 2450289.8 5 167.0763 8150389.5 18 168.0842 112347136 257 174.0137 572814.8 1 186.0139 6750033 15 202.0088 1414602.1 3 203.0166 3794343 8 204.0246 2410602.2 5 244.0558 435716000 999 276.0821 52765740 120 //