ACCESSION: MSBNK-Athens_Univ-AU339105
RECORD_TITLE: Dimethenamid; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$FOCUSED_ION: BASE_PEAK 404.2071
MS$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$SPLASH: splash10-004r-0900000000-08de890fe2614d94b21a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0258 C6H7S+ 2 111.0263 -4.84
  112.0308 C9H4+ 3 112.0308 0.35
  113.0243 C2H8ClNO2+ 2 113.0238 4.1
  113.0401 ClH14O2S+ 3 113.0398 3.18
  115.0537 C9H7+ 3 115.0542 -4.37
  117.0567 C8H7N+ 2 117.0573 -4.99
  117.0688 C9H9+ 3 117.0699 -8.93
  118.0644 C8H8N+ 2 118.0651 -5.86
  119.0722 C8H9N+ 2 119.073 -5.89
  120.08 C8H10N+ 2 120.0808 -6.4
  121.0849 C2H16ClNO2+ 1 121.0864 -12.76
  122.0955 C8H12N+ 2 122.0964 -7.38
  123.0126 C6H5NS+ 3 123.0137 -8.71
  123.0258 C7H7S+ 2 123.0263 -3.96
  124.0208 C6H6NS+ 3 124.0215 -5.67
  124.0328 CH13ClO2S+ 3 124.0319 6.64
  125.0286 C6H7NS+ 3 125.0294 -6.12
  125.0415 C7H9S+ 2 125.0419 -3.76
  126.0368 C6H8NS+ 2 126.0372 -2.87
  127.0207 C6H7OS+ 4 127.0212 -3.95
  127.0426 C5[13]CH8NS+ 1 127.0411 11.97
  128.0523 C6H10NS+ 3 128.0528 -4.33
  129.0368 C6H9OS+ 3 129.0369 -0.35
  129.0546 C3H12ClNO2+ 2 129.0551 -3.73
  132.0805 C9H10N+ 3 132.0808 -1.83
  133.0508 C8H7NO+ 1 133.0522 -10.31
  133.0851 C3H16ClNO2+ 1 133.0864 -9.89
  134.0181 C8H6S+ 3 134.0185 -2.48
  134.0957 C9H12N+ 2 134.0964 -5.46
  135.0251 C2H12ClO2S+ 3 135.0241 7.57
  135.1034 C9H13N+ 2 135.1043 -5.99
  136.021 C7H6NS+ 3 136.0215 -4.23
  138.0003 C6H4NOS+ 2 138.0008 -3.95
  138.0363 C7H8NS+ 3 138.0372 -6.42
  139.0402 C6[13]CH8NS+ 1 139.0411 -6.83
  139.0576 C8H11S+ 2 139.0576 -0.34
  140.0332 C6H6NO3+ 2 140.0342 -7.07
  140.0514 CH15ClNO2S+ 3 140.0507 5.4
  144.987 C6H6ClS+ 2 144.9873 -2.01
  148.02 C2H11ClNO2S+ 3 148.0194 4.35
  149.0257 C11H3N+ 3 149.026 -1.76
  149.0404 C3H14ClO2S+ 3 149.0398 4.39
  150.0365 C8H8NS+ 3 150.0372 -4.87
  151.0434 C2H14ClNO2S+ 3 151.0428 4
  151.0568 C9H11S+ 3 151.0576 -5.56
  153.023 C7H7NOS+ 2 153.0243 -8.29
  154.0114 C4H9ClNOS+ 2 154.0088 17.04
  154.0305 C7H8NOS+ 2 154.0321 -10.3
  154.0481 C5H13ClNS+ 2 154.0452 18.99
  154.0672 C2H17ClNO2S+ 3 154.0663 5.74
  155.036 C10H5NO+ 1 155.0366 -3.65
  159.0027 C7H8ClS+ 2 159.003 -1.59
  166.0313 C8H8NOS+ 2 166.0321 -4.73
  166.0676 C9H12NS+ 3 166.0685 -5.35
  167.0754 C9H13NS+ 3 167.0763 -5.69
  168.0462 C8H10NOS+ 2 168.0478 -9.22
  168.0831 C9H14NS+ 3 168.0841 -6.05
  170.079 C6H17ClNS+ 2 170.0765 14.84
  186.0136 C11H6OS+ 3 186.0134 1.03
  203.0145 C11H6ClNO+ 3 203.0132 6.11
  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$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  111.0258 2532 108
  112.0308 360 15
  113.0243 360 15
  113.0401 384 16
  115.0537 480 20
  117.0567 1308 56
  117.0688 544 23
  118.0644 2204 94
  119.0722 1704 73
  120.08 3456 148
  121.0849 572 24
  122.0955 344 14
  123.0126 1144 49
  123.0258 1172 50
  124.0208 2264 97
  124.0328 1416 60
  125.0286 1684 72
  125.0415 2828 121
  126.0368 23284 999
  127.0207 984 42
  127.0426 2212 94
  128.0523 3900 167
  129.0368 576 24
  129.0546 472 20
  132.0805 696 29
  133.0508 384 16
  133.0851 352 15
  134.0181 408 17
  134.0957 3860 165
  135.0251 1468 62
  135.1034 3268 140
  136.021 4412 189
  138.0003 1664 71
  138.0363 17016 730
  139.0402 1256 53
  139.0576 496 21
  140.0332 820 35
  140.0514 1096 47
  144.987 720 30
  148.02 464 19
  149.0257 440 18
  149.0404 516 22
  150.0365 7028 301
  151.0434 1872 80
  151.0568 1560 66
  153.023 5864 251
  154.0114 404 17
  154.0305 2372 101
  154.0481 460 19
  154.0672 1068 45
  155.036 312 13
  159.0027 352 15
  166.0313 2184 93
  166.0676 1404 60
  167.0754 940 40
  168.0462 596 25
  168.0831 8924 382
  170.079 444 19
  186.0136 948 40
  203.0145 336 14
  244.0553 312 13
  245.0582 52 2
  246.0523 332 14
  247.0549 52 2
//