ACCESSION: MSBNK-Eawag-EQ01072704
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-00xr-9600000000-098f82fb8aac258dbbdf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.41
  54.0339 C3H4N+ 1 54.0338 1.99
  55.0179 C3H3O+ 1 55.0178 1.93
  57.021 C2H3NO+ 1 57.0209 1.1
  64.0182 C4H2N+ 1 64.0182 1.15
  65.0386 C5H5+ 1 65.0386 0.93
  66.0214 C3H2N2+ 1 66.0212 1.54
  66.0339 C4H4N+ 1 66.0338 1.15
  67.0417 C4H5N+ 1 67.0417 1.09
  68.037 C3H4N2+ 1 68.0369 2.09
  69.9924 C2NO2+ 1 69.9924 0.31
  72.0081 C2H2NO2+ 1 72.008 1.73
  79.0179 C5H3O+ 1 79.0178 0.7
  80.0131 C4H2NO+ 1 80.0131 0.43
  81.0448 C4H5N2+ 1 81.0447 1.2
  82.005 C4H2O2+ 1 82.0049 1.45
  82.0162 C3H2N2O+ 1 82.0162 0.11
  82.0288 C4H4NO+ 1 82.0287 0.17
  83.0366 C4H5NO+ 1 83.0366 0.95
  93.021 C5H3NO+ 1 93.0209 1.4
  93.0449 C5H5N2+ 1 93.0447 1.42
  94.0163 C4H2N2O+ 1 94.0162 0.97
  94.0289 C5H4NO+ 1 94.0287 1.19
  94.0527 C5H6N2+ 1 94.0525 1.13
  95.0367 C5H5NO+ 1 95.0366 0.9
  96.0319 C4H4N2O+ 1 96.0318 0.88
  98.035 C3H4N3O+ 1 98.0349 0.91
  100.0268 C3H4N2O2+ 1 100.0267 0.82
  110.0237 C5H4NO2+ 1 110.0237 0.84
  111.0316 C5H5NO2+ 1 111.0315 1.09
  121.0398 C6H5N2O+ 1 121.0396 1.11
  122.0112 C5H2N2O2+ 1 122.0111 0.96
  126.0298 C4H4N3O2+ 1 126.0298 0.29
  137.0347 C6H5N2O2+ 1 137.0346 0.99
  139.0141 C5H3N2O3+ 1 139.0138 1.74
  149.0346 C7H5N2O2+ 1 149.0346 0.64
  151.0379 C6H5N3O2+ 1 151.0376 2.01
  168.0406 C6H6N3O3+ 1 168.0404 1.33
  222.0384 C8H6N4O4+ 1 222.0384 0.07
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0023 29558.8 42
  54.0339 21984.3 31
  55.0179 12376.1 17
  57.021 13341.5 19
  64.0182 43192.7 62
  65.0386 15282.3 21
  66.0214 27889.2 40
  66.0339 20892.7 30
  67.0417 669689.1 963
  68.037 21909.7 31
  69.9924 10222.7 14
  72.0081 7632.6 10
  79.0179 60221.8 86
  80.0131 45088.8 64
  81.0448 11313 16
  82.005 42985.9 61
  82.0162 17184.1 24
  82.0288 31867.1 45
  83.0366 135438.4 194
  93.021 41634.7 59
  93.0449 145450.7 209
  94.0163 30408.6 43
  94.0289 28454.1 40
  94.0527 58316.8 83
  95.0367 128453.9 184
  96.0319 34307.9 49
  98.035 56235.5 80
  100.0268 145835.7 209
  110.0237 24612.1 35
  111.0316 98562.5 141
  121.0398 80418.2 115
  122.0112 694181.4 999
  126.0298 7724.3 11
  137.0347 22088.8 31
  139.0141 79908.3 114
  149.0346 64998.8 93
  151.0379 26094.9 37
  168.0406 55751.1 80
  222.0384 11110.6 15
//
