ACCESSION: MSBNK-Eawag-EQ01072705
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-01b9-9200000000-64c88b5a0ee2a1dfb400
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 2.86
  51.023 C4H3+ 1 51.0229 1.57
  52.0182 C3H2N+ 1 52.0182 1.42
  53.0023 C3HO+ 1 53.0022 1.7
  54.0101 C3H2O+ 1 54.01 2.23
  54.0339 C3H4N+ 1 54.0338 1.71
  55.0179 C3H3O+ 1 55.0178 0.54
  55.0292 C2H3N2+ 1 55.0291 1.81
  56.0495 C3H6N+ 1 56.0495 0.19
  57.021 C2H3NO+ 1 57.0209 1.16
  64.0182 C4H2N+ 1 64.0182 0.67
  65.0261 C4H3N+ 1 65.026 0.97
  65.0386 C5H5+ 1 65.0386 0.46
  66.0213 C3H2N2+ 1 66.0212 0.15
  66.0339 C4H4N+ 1 66.0338 1.27
  67.0417 C4H5N+ 1 67.0417 0.87
  68.037 C3H4N2+ 1 68.0369 1.31
  69.0084 C2HN2O+ 1 69.0083 1.59
  69.9924 C2NO2+ 1 69.9924 0.86
  79.0179 C5H3O+ 1 79.0178 0.41
  80.0132 C4H2NO+ 1 80.0131 0.81
  81.045 C4H5N2+ 1 81.0447 3.84
  82.005 C4H2O2+ 1 82.0049 1.17
  82.0288 C4H4NO+ 1 82.0287 1.2
  83.0366 C4H5NO+ 1 83.0366 0.68
  93.0084 C4HN2O+ 1 93.0083 0.69
  93.021 C5H3NO+ 1 93.0209 1.32
  93.0448 C5H5N2+ 1 93.0447 1.17
  94.0163 C4H2N2O+ 1 94.0162 1.87
  94.0288 C5H4NO+ 1 94.0287 0.62
  94.0527 C5H6N2+ 1 94.0525 1.21
  95.0366 C5H5NO+ 1 95.0366 0.66
  96.0081 C4H2NO2+ 1 96.008 1.34
  96.0318 C4H4N2O+ 1 96.0318 -0.07
  98.0349 C3H4N3O+ 1 98.0349 0.44
  100.0268 C3H4N2O2+ 1 100.0267 0.97
  110.0237 C5H4NO2+ 1 110.0237 0.15
  111.0316 C5H5NO2+ 1 111.0315 1.3
  121.0398 C6H5N2O+ 1 121.0396 1.24
  122.0112 C5H2N2O2+ 1 122.0111 0.83
  137.0348 C6H5N2O2+ 1 137.0346 1.44
  139.0139 C5H3N2O3+ 1 139.0138 0.75
  149.0347 C7H5N2O2+ 1 149.0346 0.95
  168.0408 C6H6N3O3+ 1 168.0404 2.78
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  50.0152 15731.8 21
  51.023 30483.3 42
  52.0182 24407.3 33
  53.0023 50219.6 69
  54.0101 11266.5 15
  54.0339 42613.6 59
  55.0179 34043.2 47
  55.0292 18490.5 25
  56.0495 14566.1 20
  57.021 12448.3 17
  64.0182 83479.6 116
  65.0261 42951.1 59
  65.0386 17780.7 24
  66.0213 33952.5 47
  66.0339 50804.1 70
  67.0417 717470.2 999
  68.037 28915.6 40
  69.0084 23523.8 32
  69.9924 12910.2 17
  79.0179 91132.8 126
  80.0132 73804 102
  81.045 15992.7 22
  82.005 38914.1 54
  82.0288 55409.7 77
  83.0366 156315.9 217
  93.0084 15062.7 20
  93.021 35504.9 49
  93.0448 177924.2 247
  94.0163 27944.2 38
  94.0288 30204.4 42
  94.0527 52105.4 72
  95.0366 36131.3 50
  96.0081 22239.8 30
  96.0318 36387.7 50
  98.0349 20742.1 28
  100.0268 61830.3 86
  110.0237 18311.7 25
  111.0316 52490.7 73
  121.0398 62652.6 87
  122.0112 382131.7 532
  137.0348 23306.5 32
  139.0139 21456.7 29
  149.0347 23506.6 32
  168.0408 9477.1 13
//
