ACCESSION: MSBNK-Eawag-EQ00025405
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-03fr-1900000000-1f56b30fd24148b88a14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 1
  58.995 C2H3S+ 1 58.995 0.36
  65.0387 C5H5+ 1 65.0386 1.16
  73.0648 C4H9O+ 1 73.0648 0.37
  75.9949 C2H3ClN+ 1 75.9949 0.4
  76.9789 C2H2ClO+ 1 76.9789 0.29
  79.0542 C6H7+ 1 79.0542 -0.86
  85.0107 C4H5S+ 1 85.0106 0.23
  91.0542 C7H7+ 1 91.0542 -0.37
  93.0575 C6H7N+ 1 93.0573 1.96
  93.0698 C7H9+ 1 93.0699 -0.69
  94.0652 C6H8N+ 1 94.0651 0.77
  95.0492 C6H7O+ 2 95.0491 0.31
  95.073 C6H9N+ 1 95.073 0.65
  99.0263 C5H7S+ 1 99.0263 -0.47
  101.0422 C5H9S+ 1 101.0419 2.28
  105.0574 C7H7N+ 1 105.0573 0.75
  108.0808 C7H10N+ 1 108.0808 0.39
  110.0188 C6H6S+ 1 110.0185 2.66
  111.0263 C6H7S+ 1 111.0263 0.28
  112.0343 C6H8S+ 1 112.0341 1.35
  113.0296 C5H7NS+ 1 113.0294 2.15
  113.0419 C6H9S+ 1 113.0419 -0.84
  117.0572 C8H7N+ 1 117.0573 -0.81
  117.07 C9H9+ 1 117.0699 0.99
  118.0652 C8H8N+ 1 118.0651 0.6
  119.073 C8H9N+ 1 119.073 0.37
  120.0809 C8H10N+ 1 120.0808 1.24
  123.0264 C7H7S+ 1 123.0263 0.79
  124.0217 C6H6NS+ 1 124.0215 0.84
  124.0341 C7H8S+ 1 124.0341 -0.23
  125.0295 C6H7NS+ 1 125.0294 1.29
  125.042 C7H9S+ 1 125.0419 0.11
  126.0372 C6H8NS+ 1 126.0372 0.34
  127.0451 C6H9NS+ 1 127.045 0.3
  127.0577 C7H11S+ 1 127.0576 1.12
  128.0529 C6H10NS+ 1 128.0528 0.74
  134.0965 C9H12N+ 1 134.0964 0.58
  135.1042 C9H13N+ 1 135.1043 -0.2
  136.0217 C7H6NS+ 1 136.0215 1.16
  137.0294 C7H7NS+ 1 137.0294 -0.05
  138.0372 C7H8NS+ 1 138.0372 0.19
  140.0528 C7H10NS+ 1 140.0528 -0.42
  150.0374 C8H8NS+ 1 150.0372 1.13
  151.045 C8H9NS+ 1 151.045 0.13
  151.0577 C9H11S+ 1 151.0576 0.52
  152.0166 C7H6NOS+ 1 152.0165 0.81
  152.0528 C8H10NS+ 1 152.0528 -0.05
  153.0244 C7H7NOS+ 1 153.0243 0.73
  153.0607 C8H11NS+ 1 153.0607 0.37
  154.0321 C7H8NOS+ 1 154.0321 -0.25
  166.0318 C8H8NOS+ 1 166.0321 -1.68
  166.0683 C9H12NS+ 1 166.0685 -1
  167.0764 C9H13NS+ 1 167.0763 0.4
  168.0841 C9H14NS+ 1 168.0841 -0.13
  203.0171 C8H10ClNOS+ 2 203.0166 2.19
  244.0552 C11H15ClNOS+ 1 244.0557 -2.23
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  56.0495 1632546.8 29
  58.995 4149064.5 75
  65.0387 1018221.6 18
  73.0648 4326005 79
  75.9949 564294.6 10
  76.9789 7327923 133
  79.0542 2474812.2 45
  85.0107 823375.4 15
  91.0542 1989338 36
  93.0575 1601665.5 29
  93.0698 3638596.2 66
  94.0652 3908503.5 71
  95.0492 2259647.2 41
  95.073 7639117 139
  99.0263 3541172.8 64
  101.0422 1429970 26
  105.0574 1425096.9 26
  108.0808 3541558.8 64
  110.0188 868284.3 15
  111.0263 54703340 999
  112.0343 4751913 86
  113.0296 1591741.4 29
  113.0419 4268815.5 77
  117.0572 1466676.6 26
  117.07 2331532.5 42
  118.0652 1611205.8 29
  119.073 1129240.5 20
  120.0809 6610388 120
  123.0264 1427200.9 26
  124.0217 1114791.8 20
  124.0341 2818283.8 51
  125.0295 1188127.6 21
  125.042 6716643 122
  126.0372 35775436 653
  127.0451 3560305.2 65
  127.0577 1634235.1 29
  128.0529 7807778 142
  134.0965 4988513.5 91
  135.1042 7517586.5 137
  136.0217 1987238.8 36
  137.0294 5590939.5 102
  138.0372 14287367 260
  140.0528 1782094.4 32
  150.0374 7477409 136
  151.045 1870046.1 34
  151.0577 4951415.5 90
  152.0166 5934250 108
  152.0528 16390022 299
  153.0244 7106407 129
  153.0607 4992860 91
  154.0321 2402100.5 43
  166.0318 2305836.8 42
  166.0683 1788896.2 32
  167.0764 2191159 40
  168.0841 23173436 423
  203.0171 802408.4 14
  244.0552 1755822.1 32
//
