ACCESSION: MSBNK-Eawag-EQ01072706
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 90%; 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 10727
CH$NAME: Nitrofurantoin
CH$NAME: 1-[(5-Nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione
CH$NAME: 1-[(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H6N4O5
CH$EXACT_MASS: 238.0338193
CH$SMILES: [O-][N+](=O)C1=CC=C(O1)C=NN1CC(=O)NC1=O
CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)
CH$LINK: CAS 67-20-9
CH$LINK: PUBCHEM CID:4509
CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4353
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.220 min
MS$FOCUSED_ION: BASE_PEAK 164.9847
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8988663.19
MS$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$SPLASH: splash10-014i-9100000000-47029f31fd5272594e23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.09
  52.0182 C3H2N+ 1 52.0182 1.27
  53.0022 C3HO+ 1 53.0022 0.83
  54.0101 C3H2O+ 1 54.01 1.38
  54.0339 C3H4N+ 1 54.0338 1.35
  55.0179 C3H3O+ 1 55.0178 1.58
  56.0132 C2H2NO+ 1 56.0131 1.15
  56.0495 C3H6N+ 1 56.0495 0.66
  57.0209 C2H3NO+ 1 57.0209 0.5
  64.0183 C4H2N+ 1 64.0182 1.27
  65.0261 C4H3N+ 1 65.026 1.08
  65.0387 C5H5+ 1 65.0386 2.57
  66.0214 C3H2N2+ 1 66.0212 1.77
  66.0339 C4H4N+ 1 66.0338 1.5
  67.0417 C4H5N+ 1 67.0417 1.09
  68.0132 C3H2NO+ 1 68.0131 1.72
  68.037 C3H4N2+ 1 68.0369 1.31
  69.9925 C2NO2+ 1 69.9924 1.62
  79.0179 C5H3O+ 1 79.0178 0.99
  80.0132 C4H2NO+ 1 80.0131 0.91
  81.0447 C4H5N2+ 1 81.0447 0.17
  82.005 C4H2O2+ 1 82.0049 1.45
  82.016 C3H2N2O+ 1 82.0162 -1.47
  83.0367 C4H5NO+ 1 83.0366 1.14
  93.0086 C4HN2O+ 1 93.0083 2.41
  93.0211 C5H3NO+ 1 93.0209 2.46
  93.0449 C5H5N2+ 1 93.0447 1.42
  94.0161 C4H2N2O+ 1 94.0162 -0.65
  94.0288 C5H4NO+ 1 94.0287 0.62
  94.0527 C5H6N2+ 1 94.0525 1.37
  95.0367 C5H5NO+ 1 95.0366 1.14
  96.0081 C4H2NO2+ 1 96.008 1.42
  96.0319 C4H4N2O+ 1 96.0318 1.36
  100.027 C3H4N2O2+ 1 100.0267 2.95
  110.024 C5H4NO2+ 1 110.0237 2.92
  121.0398 C6H5N2O+ 1 121.0396 1.43
  122.0112 C5H2N2O2+ 1 122.0111 1.02
  137.0346 C6H5N2O2+ 1 137.0346 0.21
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.023 56278 101
  52.0182 28799.4 51
  53.0022 47785.8 86
  54.0101 12129.3 21
  54.0339 50464.9 90
  55.0179 46677.2 84
  56.0132 12108.2 21
  56.0495 13873 25
  57.0209 7086.4 12
  64.0183 90784.8 163
  65.0261 41368.8 74
  65.0387 16976.8 30
  66.0214 28941.3 52
  66.0339 67523.8 121
  67.0417 554248.8 999
  68.0132 8710.9 15
  68.037 41316.8 74
  69.9925 11998 21
  79.0179 85902 154
  80.0132 53563.9 96
  81.0447 16325.9 29
  82.005 21068.6 37
  82.016 5881.8 10
  83.0367 117738.5 212
  93.0086 18614.6 33
  93.0211 26591 47
  93.0449 165550.3 298
  94.0161 15511.3 27
  94.0288 22229.9 40
  94.0527 24660.8 44
  95.0367 12101.1 21
  96.0081 23685.4 42
  96.0319 17354.7 31
  100.027 8823.1 15
  110.024 12341.3 22
  121.0398 41740.4 75
  122.0112 124395.3 224
  137.0346 16706.6 30
//
