ACCESSION: MSBNK-Eawag-EQ00025406
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 254
CH$NAME: Dimethenamid
CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide
CH$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER 82842
AC$INSTRUMENT: Q Exactive Plus
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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.898 min
MS$FOCUSED_ION: BASE_PEAK 276.0821
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 856186615
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0imi-3900000000-2c27431d99ffb065c328
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.26
  55.0542 C4H7+ 1 55.0542 -1.2
  56.0494 C3H6N+ 1 56.0495 -0.63
  58.995 C2H3S+ 1 58.995 0.62
  59.9901 CH2NS+ 1 59.9902 -2.39
  65.0387 C5H5+ 1 65.0386 1.39
  67.0543 C5H7+ 1 67.0542 0.6
  70.995 C3H3S+ 1 70.995 0.31
  73.0646 C4H9O+ 1 73.0648 -2.45
  76.9788 C2H2ClO+ 1 76.9789 -1.2
  77.0385 C6H5+ 1 77.0386 -0.4
  78.0464 C6H6+ 1 78.0464 0.29
  79.0543 C6H7+ 1 79.0542 1.17
  80.0495 C5H6N+ 1 80.0495 0.32
  82.0652 C5H8N+ 1 82.0651 0.72
  85.0106 C4H5S+ 1 85.0106 -0.49
  91.0542 C7H7+ 1 91.0542 -0.03
  93.0575 C6H7N+ 1 93.0573 1.8
  93.0699 C7H9+ 1 93.0699 0.05
  94.0652 C6H8N+ 1 94.0651 0.37
  95.0491 C6H7O+ 1 95.0491 0.07
  95.073 C6H9N+ 1 95.073 0.41
  97.0107 C5H5S+ 1 97.0106 0.29
  99.0264 C5H7S+ 1 99.0263 1.15
  101.0418 C5H9S+ 1 101.0419 -1.42
  104.0494 C7H6N+ 1 104.0495 -0.84
  105.0574 C7H7N+ 1 105.0573 0.6
  106.0653 C7H8N+ 1 106.0651 1.87
  108.0809 C7H10N+ 1 108.0808 1.52
  110.0183 C6H6S+ 1 110.0185 -1.29
  111.0264 C6H7S+ 1 111.0263 0.56
  112.0213 C5H6NS+ 1 112.0215 -1.96
  112.0341 C6H8S+ 1 112.0341 -0.01
  113.0291 C5H7NS+ 1 113.0294 -2.44
  113.0418 C6H9S+ 1 113.0419 -0.91
  115.0543 C9H7+ 1 115.0542 0.72
  117.0572 C8H7N+ 1 117.0573 -0.68
  118.0653 C8H8N+ 1 118.0651 1.11
  119.0731 C8H9N+ 1 119.073 1.53
  120.0808 C8H10N+ 1 120.0808 0.29
  122.0965 C8H12N+ 1 122.0964 0.73
  123.0261 C7H7S+ 1 123.0263 -1.38
  124.0215 C6H6NS+ 1 124.0215 -0.27
  124.0343 C7H8S+ 1 124.0341 1.43
  125.0294 C6H7NS+ 1 125.0294 0.56
  125.042 C7H9S+ 1 125.0419 0.6
  126.0373 C6H8NS+ 1 126.0372 0.65
  127.0449 C6H9NS+ 1 127.045 -0.66
  128.0528 C6H10NS+ 1 128.0528 -0.57
  134.0966 C9H12N+ 1 134.0964 1.03
  135.0261 C8H7S+ 1 135.0263 -1.24
  135.1044 C9H13N+ 1 135.1043 1.16
  136.0215 C7H6NS+ 1 136.0215 -0.07
  137.0295 C7H7NS+ 1 137.0294 0.95
  138.0007 C6H4NOS+ 1 138.0008 -0.52
  138.0373 C7H8NS+ 1 138.0372 0.52
  140.0528 C7H10NS+ 1 140.0528 0.01
  150.0375 C8H8NS+ 1 150.0372 1.94
  151.0576 C9H11S+ 1 151.0576 0.01
  152.0165 C7H6NOS+ 1 152.0165 0.51
  152.053 C8H10NS+ 1 152.0528 0.75
  153.0244 C7H7NOS+ 1 153.0243 0.93
  153.0605 C8H11NS+ 1 153.0607 -1.02
  154.0319 C7H8NOS+ 1 154.0321 -1.54
  166.0318 C8H8NOS+ 1 166.0321 -1.96
  166.0686 C9H12NS+ 1 166.0685 0.38
  168.0842 C9H14NS+ 1 168.0841 0.23
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  53.0386 1538845.1 41
  55.0542 799336.5 21
  56.0494 1129189.4 30
  58.995 4376160 117
  59.9901 483350 12
  65.0387 2899197.2 77
  67.0543 6245415 167
  70.995 1465933.4 39
  73.0646 1470572 39
  76.9788 2772059.8 74
  77.0385 804916.9 21
  78.0464 2111995 56
  79.0543 3091677 83
  80.0495 1444939 38
  82.0652 1652184.2 44
  85.0106 1203955 32
  91.0542 2940030.5 78
  93.0575 2565109 68
  93.0699 2188739 58
  94.0652 8297259.5 222
  95.0491 4520028 121
  95.073 9821032 263
  97.0107 3480843.8 93
  99.0264 3872054 104
  101.0418 1107742 29
  104.0494 1452889.4 39
  105.0574 3168792.5 85
  106.0653 1044590.1 28
  108.0809 2474486.2 66
  110.0183 944168.2 25
  111.0264 37190804 999
  112.0213 945849.6 25
  112.0341 3929221.5 105
  113.0291 835294.6 22
  113.0418 2377431.8 63
  115.0543 490500.5 13
  117.0572 1682968.1 45
  118.0653 2213392.5 59
  119.0731 2888737.8 77
  120.0808 6866194.5 184
  122.0965 489557.5 13
  123.0261 1282354.6 34
  124.0215 2043933.5 54
  124.0343 1845951.4 49
  125.0294 1882860.5 50
  125.042 4057225 108
  126.0373 28919040 776
  127.0449 1971877.1 52
  128.0528 4499346.5 120
  134.0966 2857815 76
  135.0261 1165434.4 31
  135.1044 2338854.8 62
  136.0215 3014504.5 80
  137.0295 3688940.2 99
  138.0007 1231144 33
  138.0373 11887797 319
  140.0528 1160203.8 31
  150.0375 4496772.5 120
  151.0576 1064887.9 28
  152.0165 9175654 246
  152.053 9963097 267
  153.0244 2748120.2 73
  153.0605 2162840 58
  154.0319 1188603.6 31
  166.0318 1066848.2 28
  166.0686 726246.1 19
  168.0842 2565720.5 68
//
