ACCESSION: MSBNK-Eawag-EQ310803
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-03mr-6900000000-092e3d4f8a9c291218c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0369 C2H4N2+ 1 56.0369 0.72
  56.0495 C3H6N+ 1 56.0495 -0.46
  57.0447 C2H5N2+ 1 57.0447 -0.78
  58.0525 C2H6N2+ 1 58.0525 -0.34
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0366 C2H5NO+ 1 59.0366 0.76
  59.0604 C2H7N2+ 1 59.0604 -0.25
  67.0542 C5H7+ 1 67.0542 -0.7
  69.0446 C3H5N2+ 1 69.0447 -1.51
  70.0525 C3H6N2+ 1 70.0525 -0.99
  70.0651 C4H8N+ 1 70.0651 -0.65
  71.0603 C3H7N2+ 1 71.0604 -1.19
  72.0443 C3H6NO+ 1 72.0444 -0.84
  72.0555 C2H6N3+ 1 72.0556 -1.02
  72.0807 C4H10N+ 1 72.0808 -0.77
  73.0634 C2H7N3+ 1 73.0634 -1.08
  74.0712 C2H8N3+ 1 74.0713 -1.13
  83.0491 C5H7O+ 1 83.0491 -0.5
  83.0603 C4H7N2+ 1 83.0604 -0.78
  84.0556 C3H6N3+ 1 84.0556 -0.64
  84.0682 C4H8N2+ 1 84.0682 -0.12
  85.0648 C5H9O+ 1 85.0648 0.34
  85.076 C4H9N2+ 1 85.076 -0.64
  86.0712 C3H8N3+ 1 86.0713 -0.62
  87.079 C3H9N3+ 1 87.0791 -1.13
  96.0682 C5H8N2+ 1 96.0682 -0.31
  97.076 C5H9N2+ 1 97.076 -0.67
  98.0712 C4H8N3+ 1 98.0713 -0.65
  99.0553 C4H7N2O+ 1 99.0553 0.41
  99.0791 C4H9N3+ 1 99.0791 -0.19
  99.0917 C5H11N2+ 1 99.0917 0.56
  100.0868 C4H10N3+ 1 100.0869 -0.74
  101.0947 C4H11N3+ 1 101.0947 -0.78
  105.0533 C2H7N3O2+ 1 105.0533 0.5
  111.0914 C6H11N2+ 1 111.0917 -2.65
  112.0868 C5H10N3+ 1 112.0869 -0.75
  113.0946 C5H11N3+ 1 113.0947 -0.96
  114.1024 C5H12N3+ 1 114.1026 -1.17
  117.0896 C4H11N3O+ 1 117.0897 -0.37
  119.0688 C3H9N3O2+ 1 119.0689 -1.16
  125.0949 C6H11N3+ 1 125.0947 1.05
  126.1025 C6H12N3+ 1 126.1026 -0.35
  127.0864 C6H11N2O+ 1 127.0866 -1.1
  127.1103 C6H13N3+ 1 127.1104 -0.93
  128.0818 C5H10N3O+ 1 128.0818 -0.46
  128.1181 C6H14N3+ 1 128.1182 -0.81
  129.0895 C5H11N3O+ 1 129.0897 -1.03
  141.1021 C7H13N2O+ 1 141.1022 -1.06
  142.0975 C6H12N3O+ 1 142.0975 0.29
  145.0845 C5H11N3O2+ 1 145.0846 -0.54
  156.1131 C7H14N3O+ 1 156.1131 -0.25
  157.121 C7H15N3O+ 1 157.121 0.04
  173.1162 C7H15N3O2+ 1 173.1159 1.86
  203.1135 C7H15N4O3+ 1 203.1139 -1.61
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  56.0369 45339.3 4
  56.0495 53670.7 4
  57.0447 495699.3 46
  58.0525 693646.1 64
  58.0651 216336.4 20
  59.0366 13702.6 1
  59.0604 106086.2 9
  67.0542 88145.5 8
  69.0446 13909.7 1
  70.0525 163921 15
  70.0651 54594.2 5
  71.0603 176648.7 16
  72.0443 2183817.6 202
  72.0555 392788.5 36
  72.0807 484722.9 45
  73.0634 9683182.2 899
  74.0712 1007180.1 93
  83.0491 80581.9 7
  83.0603 118591.9 11
  84.0556 54806.2 5
  84.0682 77217.8 7
  85.0648 19804.3 1
  85.076 58588 5
  86.0712 613518.7 57
  87.079 10750216.8 999
  96.0682 60896.8 5
  97.076 99320.5 9
  98.0712 628269.5 58
  99.0553 16784.5 1
  99.0791 188361.9 17
  99.0917 48228.2 4
  100.0868 8158041.2 758
  101.0947 589627.2 54
  105.0533 27005.8 2
  111.0914 17457.9 1
  112.0868 5166428.4 480
  113.0946 4602372.5 427
  114.1024 9554243.5 887
  117.0896 21321.5 1
  119.0688 108289.3 10
  125.0949 11568.2 1
  126.1025 148698 13
  127.0864 180514.9 16
  127.1103 454567.2 42
  128.0818 382658.1 35
  128.1181 1099475.3 102
  129.0895 10544436.4 979
  141.1021 91234.8 8
  142.0975 14099.1 1
  145.0845 260780.6 24
  156.1131 76028.5 7
  157.121 93723.9 8
  173.1162 21274.9 1
  203.1135 14035 1
//