ACCESSION: MSBNK-Eawag-EQ310806
RECORD_TITLE: Dinotefuran; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00di-9200000000-6a2899e04cac5a8ad795
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0369 C2H4N2+ 1 56.0369 0.72
  56.0495 C3H6N+ 1 56.0495 0.61
  57.0448 C2H5N2+ 1 57.0447 0.62
  58.0526 C2H6N2+ 1 58.0525 0.52
  58.0652 C3H8N+ 1 58.0651 0.42
  59.0477 CH5N3+ 1 59.0478 -0.99
  59.0604 C2H7N2+ 1 59.0604 0.26
  67.0542 C5H7+ 1 67.0542 -1.14
  68.0495 C4H6N+ 1 68.0495 0.51
  69.0447 C3H5N2+ 1 69.0447 0.22
  70.0526 C3H6N2+ 1 70.0525 0.15
  70.0651 C4H8N+ 1 70.0651 -0.37
  71.0603 C3H7N2+ 1 71.0604 -0.49
  71.073 C4H9N+ 1 71.073 0.13
  72.0443 C3H6NO+ 1 72.0444 -0.56
  72.0556 C2H6N3+ 1 72.0556 -0.88
  72.0807 C4H10N+ 1 72.0808 -0.63
  73.0634 C2H7N3+ 1 73.0634 -0.8
  74.0712 C2H8N3+ 1 74.0713 -0.59
  80.0495 C5H6N+ 1 80.0495 0.8
  81.0447 C4H5N2+ 1 81.0447 -0.43
  82.0525 C4H6N2+ 1 82.0525 -0.73
  82.0651 C5H8N+ 1 82.0651 -0.07
  83.0492 C5H7O+ 1 83.0491 0.59
  83.0603 C4H7N2+ 1 83.0604 -0.42
  84.0556 C3H6N3+ 1 84.0556 -0.4
  84.0683 C4H8N2+ 1 84.0682 1.55
  85.0759 C4H9N2+ 1 85.076 -1
  86.0712 C3H8N3+ 1 86.0713 -0.39
  87.079 C3H9N3+ 1 87.0791 -0.56
  91.0541 C7H7+ 1 91.0542 -0.95
  95.0603 C5H7N2+ 1 95.0604 -0.68
  96.0681 C5H8N2+ 1 96.0682 -0.62
  97.0396 C4H5N2O+ 1 97.0396 -0.82
  97.076 C5H9N2+ 1 97.076 -0.56
  98.0713 C4H8N3+ 1 98.0713 -0.24
  99.0916 C5H11N2+ 1 99.0917 -0.55
  100.0869 C4H10N3+ 1 100.0869 -0.34
  101.0948 C4H11N3+ 1 101.0947 0.21
  110.0715 C5H8N3+ 1 110.0713 2.42
  111.0915 C6H11N2+ 1 111.0917 -1.66
  112.0868 C5H10N3+ 1 112.0869 -0.66
  113.0947 C5H11N3+ 1 113.0947 -0.78
  114.1025 C5H12N3+ 1 114.1026 -0.56
  119.069 C3H9N3O2+ 1 119.0689 0.61
  126.1025 C6H12N3+ 1 126.1026 -0.9
  127.0866 C6H11N2O+ 1 127.0866 0
  128.0818 C5H10N3O+ 1 128.0818 -0.3
  128.1181 C6H14N3+ 1 128.1182 -1.12
  129.0896 C5H11N3O+ 1 129.0897 -0.18
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0369 182681.6 33
  56.0495 498395.5 90
  57.0448 2729066.5 493
  58.0526 1702254.2 307
  58.0652 598210.8 108
  59.0477 10423.5 1
  59.0604 101978 18
  67.0542 130714.8 23
  68.0495 72468.5 13
  69.0447 84002.3 15
  70.0526 231188.9 41
  70.0651 578992.9 104
  71.0603 126388.3 22
  71.073 25393.9 4
  72.0443 5521579.5 999
  72.0556 537161.6 97
  72.0807 466465.2 84
  73.0634 4974272 899
  74.0712 441752.5 79
  80.0495 53266.6 9
  81.0447 50732.5 9
  82.0525 42008.4 7
  82.0651 24925.8 4
  83.0492 111544.5 20
  83.0603 356512.7 64
  84.0556 96119 17
  84.0683 29038.7 5
  85.0759 67432.5 12
  86.0712 208141.2 37
  87.055 115985.6846 20
  87.079 2306515.2 417
  91.0541 15185.2 2
  95.0603 110910 20
  96.0681 44051 7
  97.0396 23564.7 4
  97.076 313452.5 56
  98.0713 719239.1 130
  99.0916 40419.1 7
  100.0869 1784284.4 322
  101.0948 24100.6 4
  110.0715 10476.7 1
  111.0915 17691.4 3
  112.0868 2550147.6 461
  113.0947 301645.1 54
  114.1025 1805981.4 326
  119.069 11334.7 2
  126.1025 97537.6 17
  127.0866 131143.5 23
  128.0818 99288.7 17
  128.1181 93890.4 16
  129.0896 216423.1 39
//