ACCESSION: MSBNK-Eawag-EQ310804
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3108

CH$NAME: Dinotefuran
CH$NAME: 2-methyl-1-nitro-3-(oxolan-3-ylmethyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₄N₄O₃
CH$EXACT_MASS: 202.10659
CH$SMILES: [O-][N+](=O)NC(=N/C)\NCC1CCOC1
CH$IUPAC: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
CH$LINK: CAS 165252-70-0
CH$LINK: CHEBI 39184
CH$LINK: PUBCHEM CID:197701
CH$LINK: INCHIKEY YKBZOVFACRVRJN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 171124
CH$LINK: COMPTOX DTXSID7034549

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 203.1137
MS$FOCUSED_ION: PRECURSOR_M/Z 203.1139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-03ki-9800000000-98c42211d1601e01f2e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0369 C2H4N2+ 1 56.0369 0.72
  56.0495 C3H6N+ 1 56.0495 -0.28
  57.0447 C2H5N2+ 1 57.0447 -0.26
  57.0573 C3H7N+ 1 57.0573 0.69
  58.0526 C2H6N2+ 1 58.0525 0.18
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0366 C2H5NO+ 1 59.0366 0.59
  59.0604 C2H7N2+ 1 59.0604 -0.25
  67.0542 C5H7+ 1 67.0542 -0.99
  68.0494 C4H6N+ 1 68.0495 -1.11
  69.0447 C3H5N2+ 1 69.0447 -0.65
  70.0525 C3H6N2+ 1 70.0525 -0.57
  70.0651 C4H8N+ 1 70.0651 -0.51
  71.0603 C3H7N2+ 1 71.0604 -1.19
  71.073 C4H9N+ 1 71.073 0.13
  72.0443 C3H6NO+ 1 72.0444 -0.7
  72.0555 C2H6N3+ 1 72.0556 -1.02
  72.0807 C4H10N+ 1 72.0808 -0.63
  73.0634 C2H7N3+ 1 73.0634 -1.08
  74.0712 C2H8N3+ 1 74.0713 -0.99
  80.0495 C5H6N+ 1 80.0495 0.8
  81.0447 C4H5N2+ 1 81.0447 -0.18
  82.0649 C5H8N+ 1 82.0651 -2.38
  83.0491 C5H7O+ 1 83.0491 -0.5
  83.0603 C4H7N2+ 1 83.0604 -0.54
  84.0554 C3H6N3+ 1 84.0556 -3.14
  84.0682 C4H8N2+ 1 84.0682 -0.23
  85.076 C4H9N2+ 1 85.076 -0.76
  86.0712 C3H8N3+ 1 86.0713 -0.51
  87.079 C3H9N3+ 1 87.0791 -0.9
  95.0604 C5H7N2+ 1 95.0604 -0.05
  96.0682 C5H8N2+ 1 96.0682 -0.31
  97.0398 C4H5N2O+ 1 97.0396 1.35
  97.076 C5H9N2+ 1 97.076 -0.67
  98.0712 C4H8N3+ 1 98.0713 -0.45
  99.079 C4H9N3+ 1 99.0791 -0.49
  99.0917 C5H11N2+ 1 99.0917 0.36
  100.0869 C4H10N3+ 1 100.0869 -0.54
  101.0947 C4H11N3+ 1 101.0947 -0.78
  105.0533 C2H7N3O2+ 1 105.0533 0.59
  111.0552 C5H7N2O+ 1 111.0553 -0.71
  111.0916 C6H11N2+ 1 111.0917 -0.94
  112.0868 C5H10N3+ 1 112.0869 -0.66
  113.0947 C5H11N3+ 1 113.0947 -0.78
  114.1025 C5H12N3+ 1 114.1026 -1.09
  117.0897 C4H11N3O+ 1 117.0897 0.4
  119.0689 C3H9N3O2+ 1 119.0689 -0.23
  125.0952 C6H11N3+ 1 125.0947 3.61
  126.1025 C6H12N3+ 1 126.1026 -0.43
  127.0864 C6H11N2O+ 1 127.0866 -1.33
  127.1104 C6H13N3+ 1 127.1104 -0.07
  128.0817 C5H10N3O+ 1 128.0818 -0.77
  128.1181 C6H14N3+ 1 128.1182 -0.65
  129.0896 C5H11N3O+ 1 129.0897 -0.88
  133.0843 C4H11N3O2+ 1 133.0846 -2.24
  141.102 C7H13N2O+ 1 141.1022 -1.56
  144.1135 C6H14N3O+ 1 144.1131 2.44
  145.0847 C5H11N3O2+ 1 145.0846 0.98
  156.1132 C7H14N3O+ 1 156.1131 0.14
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  56.0369 70136.6 6
  56.0495 99800 9
  57.0447 863551.8 78
  57.0573 56123.7 5
  58.0526 1140894.3 103
  58.0651 383508.6 34
  59.0366 14210.4 1
  59.0604 194556.8 17
  67.0542 119922 10
  68.0494 47248.8 4
  69.0447 25872.2 2
  70.0525 258144.3 23
  70.0651 148270.1 13
  71.0603 145926.6 13
  71.073 48708.5 4
  72.0443 3822743.8 347
  72.0555 596687.7 54
  72.0807 633660.1 57
  73.0634 10984775.6 999
  74.0712 974385.7 88
  80.0495 11154.5 1
  81.0447 17857.3 1
  82.0649 14176 1
  83.0491 118217.6 10
  83.0603 216390.6 19
  84.0554 85530.2 7
  84.0682 78029.4 7
  85.076 55471.6 5
  86.0712 615319.2 55
  87.079 9498407.5 863
  95.0604 46110.1 4
  96.0682 123298.6 11
  97.0398 17567.6 1
  97.076 223864.1 20
  98.0712 880785.3 80
  99.079 152066 13
  99.0917 52981.8 4
  100.0869 7551448 686
  101.0947 460259.1 41
  105.0533 14458.1 1
  111.0552 14627.9 1
  111.0916 20952.9 1
  112.0868 5567256.2 506
  113.0947 2898164.3 263
  114.1025 8135608.8 739
  117.0897 14191.4 1
  119.0689 92399.5 8
  125.0952 14122.8 1
  126.1025 157937 14
  127.0864 194137.7 17
  127.1104 254052 23
  128.0817 367555.4 33
  128.1181 807749.4 73
  129.0896 5370217.6 488
  133.0843 19720.9 1
  141.102 45010.6 4
  144.1135 11407.6 1
  145.0847 122405.5 11
  156.1132 27641.6 2
//