ACCESSION: MSBNK-Eawag-EQ00025404
RECORD_TITLE: Dimethenamid; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-02t9-0900000000-aa47f5d42586a7121003
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.02
  58.995 C2H3S+ 1 58.995 -0.35
  67.0544 C5H7+ 1 67.0542 1.96
  73.0648 C4H9O+ 1 73.0648 0.37
  76.9789 C2H2ClO+ 1 76.9789 0.19
  91.0544 C7H7+ 1 91.0542 1.64
  93.07 C7H9+ 1 93.0699 0.95
  94.0653 C6H8N+ 1 94.0651 1.58
  95.073 C6H9N+ 1 95.073 0.89
  99.0264 C5H7S+ 1 99.0263 0.77
  108.0807 C7H10N+ 1 108.0808 -0.32
  111.0264 C6H7S+ 1 111.0263 0.49
  112.0343 C6H8S+ 1 112.0341 1.42
  113.042 C6H9S+ 1 113.0419 0.31
  117.0699 C9H9+ 1 117.0699 0.4
  120.081 C8H10N+ 1 120.0808 2.13
  122.0965 C8H12N+ 1 122.0964 0.23
  124.0343 C7H8S+ 1 124.0341 1.07
  125.0421 C7H9S+ 1 125.0419 1.21
  126.0373 C6H8NS+ 1 126.0372 0.89
  127.021 C6H7OS+ 1 127.0212 -1.46
  127.0454 C6H9NS+ 1 127.045 2.76
  127.0576 C7H11S+ 1 127.0576 0.28
  128.0528 C6H10NS+ 1 128.0528 -0.1
  129.037 C6H9OS+ 2 129.0369 1.39
  134.0965 C9H12N+ 1 134.0964 0.24
  135.1043 C9H13N+ 1 135.1043 0.37
  137.0295 C7H7NS+ 1 137.0294 0.84
  138.0373 C7H8NS+ 1 138.0372 0.52
  140.0527 C7H10NS+ 1 140.0528 -0.75
  150.0374 C8H8NS+ 1 150.0372 1.03
  151.0452 C8H9NS+ 1 151.045 0.94
  151.0574 C9H11S+ 1 151.0576 -1.2
  152.0166 C7H6NOS+ 1 152.0165 0.81
  152.0529 C8H10NS+ 1 152.0528 0.55
  153.0244 C7H7NOS+ 1 153.0243 0.53
  153.0606 C8H11NS+ 1 153.0607 -0.43
  154.0325 C7H8NOS+ 1 154.0321 2.23
  166.0322 C8H8NOS+ 1 166.0321 0.25
  166.0685 C9H12NS+ 1 166.0685 -0.17
  167.0763 C9H13NS+ 1 167.0763 -0.24
  168.0842 C9H14NS+ 1 168.0841 0.23
  186.014 C8H9ClNS+ 2 186.0139 0.91
  203.017 C8H10ClNOS+ 2 203.0166 1.67
  204.0246 C8H11ClNOS+ 2 204.0244 1.01
  244.0558 C11H15ClNOS+ 1 244.0557 0.34
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.0495 1589037.2 17
  58.995 2317941.5 24
  67.0544 1036402.5 11
  73.0648 6687785 71
  76.9789 8266307.5 88
  91.0544 960827.4 10
  93.07 2843290.5 30
  94.0653 1588984.6 17
  95.073 3028644.8 32
  99.0264 1514786.6 16
  108.0807 3343735.2 35
  111.0264 51675592 555
  112.0343 3078430.2 33
  113.042 3614872.2 38
  117.0699 1709288.9 18
  120.081 2566884.5 27
  122.0965 1005223.6 10
  124.0343 2497255.2 26
  125.0421 5154000 55
  126.0373 19255410 206
  127.021 2168876.2 23
  127.0454 2082841.5 22
  127.0576 2908191.5 31
  128.0528 6207245.5 66
  129.037 2241482 24
  134.0965 3676116.2 39
  135.1043 9367406 100
  137.0295 3514474 37
  138.0373 8820081 94
  140.0527 2356890.2 25
  150.0374 6085887 65
  151.0452 1721941.4 18
  151.0574 9628342 103
  152.0166 2961901.5 31
  152.0529 12541526 134
  153.0244 7134591.5 76
  153.0606 3010731.8 32
  154.0325 1851869.6 19
  166.0322 2930516.2 31
  166.0685 3306519.5 35
  167.0763 7204688.5 77
  168.0842 92987648 999
  186.014 5971816.5 64
  203.017 4111744.5 44
  204.0246 1601466 17
  244.0558 20927354 224
//
