ACCESSION: MSBNK-Athens_Univ-AU339103
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.09
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3391

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$EXACT_MASS: 275.0746775
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.2 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 404.2068
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014l-0950000000-05d19dc15b47fcaee9f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0256 C6H7S+ 2 111.0263 -6.15
  120.0805 C8H10N+ 2 120.0808 -2.29
  124.0334 C7H8S+ 3 124.0341 -5.51
  125.0407 CH14ClO2S+ 3 125.0398 7.34
  126.0364 C6H8NS+ 3 126.0372 -5.94
  127.0205 C6H7OS+ 4 127.0212 -5.23
  127.0433 ClH14NO2S+ 3 127.0428 3.74
  127.0565 C7H11S+ 3 127.0576 -8.3
  128.0519 C6H10NS+ 3 128.0528 -7.06
  129.0367 C6H9OS+ 3 129.0369 -1.18
  134.0959 C9H12N+ 2 134.0964 -3.93
  135.1037 C9H13N+ 2 135.1043 -3.91
  137.0282 CH12ClNO2S+ 3 137.0272 7.46
  138.0361 C7H8NS+ 3 138.0372 -7.61
  139.0414 C10H5N+ 3 139.0417 -1.53
  140.0521 C7H10NS+ 3 140.0528 -5.32
  149.022 C5H8ClNO2+ 2 149.0238 -12.09
  150.0362 C8H8NS+ 3 150.0372 -6.81
  151.0427 C2H14ClNO2S+ 4 151.0428 -0.77
  151.0563 C3H16ClO2S+ 3 151.0554 5.92
  152.0149 C7H6NOS+ 2 152.0165 -10.4
  152.0521 C8H10NS+ 3 152.0528 -4.97
  153.0229 C7H7NOS+ 2 153.0243 -8.76
  153.0594 C2H16ClNO2S+ 3 153.0585 6.21
  154.0299 C10H4NO+ 2 154.0287 7.78
  154.0665 C2H17ClNO2S+ 3 154.0663 1.55
  166.0311 C8H8NOS+ 2 166.0321 -5.98
  166.0669 C3H17ClNO2S+ 3 166.0663 3.29
  167.0751 C3H18ClNO2S+ 3 167.0741 5.99
  168.0833 C9H14NS+ 3 168.0841 -4.83
  169.086 C6H16ClNO2+ 2 169.0864 -2.16
  170.0786 C6H17ClNS+ 2 170.0765 12.49
  174.0126 C10H6OS+ 3 174.0134 -4.38
  186.0128 C11H6OS+ 3 186.0134 -3.03
  188.0101 C7H7ClNO3+ 5 188.0109 -4.5
  202.0079 C11H6O2S+ 3 202.0083 -1.83
  203.0153 C11H7O2S+ 3 203.0161 -3.83
  204.006 C10H5ClN2O+ 1 204.0085 -12.01
  204.0227 C11H8O2S+ 3 204.024 -6.3
  205.0119 C8H10ClO2S+ 1 205.0085 17.04
  206.0207 C8H11ClO2S+ 1 206.0163 21.48
  244.0553 C11H15ClNOS+ 1 244.0557 -1.72
  245.0582 C10[13]CH15ClNOS+ 1 245.0587 -2.04
  246.0523 C11H15[37]ClNOS+ 1 246.0529 -2.44
  247.0549 C10[13]CH15[37]ClNOS+ 1 247.0558 -3.68
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  111.0256 2512 13
  120.0805 1072 5
  124.0334 1320 6
  125.0407 3744 19
  126.0364 12476 65
  127.0205 1372 7
  127.0433 2112 11
  127.0565 2208 11
  128.0519 4048 21
  129.0367 1976 10
  134.0959 4244 22
  135.1037 5200 27
  137.0282 1808 9
  138.0361 7680 40
  139.0414 956 5
  140.0521 1824 9
  149.022 948 5
  150.0362 5876 30
  151.0427 1448 7
  151.0563 9936 52
  152.0149 3820 20
  152.0521 10772 56
  153.0229 8024 42
  153.0594 4096 21
  154.0299 1668 8
  154.0665 1364 7
  166.0311 4520 23
  166.0669 4340 22
  167.0751 16400 86
  168.0833 189404 999
  169.086 16864 88
  170.0786 6204 32
  174.0126 1060 5
  186.0128 10300 54
  188.0101 3188 16
  202.0079 2848 15
  203.0153 7004 36
  204.006 1268 6
  204.0227 4384 23
  205.0119 2504 13
  206.0207 1584 8
  244.0553 131628 694
  245.0582 16816 88
  246.0523 39160 206
  247.0549 3208 16
//