ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 82842
CH$LINK: COMPTOX DTXSID4032376

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//