ACCESSION: MSBNK-Eawag-EQ01072703
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00xs-7900000000-3097d145c619b6e2a01a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0292 C2H3N2+ 1 55.0291 2.02
  57.0209 C2H3NO+ 1 57.0209 0.29
  64.0183 C4H2N+ 1 64.0182 1.39
  67.0417 C4H5N+ 1 67.0417 1.21
  79.0178 C5H3O+ 1 79.0178 -0.08
  80.0131 C4H2NO+ 1 80.0131 -0.43
  82.0051 C4H2O2+ 1 82.0049 1.92
  82.0163 C3H2N2O+ 1 82.0162 1.42
  82.0289 C4H4NO+ 1 82.0287 2.41
  83.0366 C4H5NO+ 1 83.0366 0.95
  93.0213 C5H3NO+ 1 93.0209 3.61
  93.0448 C5H5N2+ 1 93.0447 1.25
  94.0163 C4H2N2O+ 1 94.0162 1.22
  94.0289 C5H4NO+ 1 94.0287 2.08
  94.0527 C5H6N2+ 1 94.0525 1.29
  95.0367 C5H5NO+ 1 95.0366 1.14
  98.035 C3H4N3O+ 1 98.0349 1.15
  100.0268 C3H4N2O2+ 1 100.0267 1.05
  101.0348 C3H5N2O2+ 1 101.0346 2.75
  109.0161 C5H3NO2+ 1 109.0158 2.9
  110.0239 C5H4NO2+ 1 110.0237 2.09
  111.0316 C5H5NO2+ 1 111.0315 1.3
  121.0398 C6H5N2O+ 1 121.0396 1.43
  122.0112 C5H2N2O2+ 1 122.0111 1.08
  124.0271 C5H4N2O2+ 1 124.0267 3.1
  126.0299 C4H4N3O2+ 1 126.0298 1.02
  137.0346 C6H5N2O2+ 1 137.0346 0.44
  138.0426 C6H6N2O2+ 1 138.0424 1.56
  139.014 C5H3N2O3+ 1 139.0138 1.3
  149.0348 C7H5N2O2+ 1 149.0346 1.36
  151.0379 C6H5N3O2+ 1 151.0376 1.7
  157.0247 C5H5N2O4+ 1 157.0244 1.85
  168.0406 C6H6N3O3+ 1 168.0404 1.15
  222.0386 C8H6N4O4+ 1 222.0384 0.89
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0292 13667.7 15
  57.0209 12304.4 14
  64.0183 16781.8 19
  67.0417 647163.4 749
  79.0178 30245 35
  80.0131 26364.5 30
  82.0051 37847.7 43
  82.0163 18466.6 21
  82.0289 18842.2 21
  83.0366 106269.9 123
  93.0213 30856.1 35
  93.0448 97731.8 113
  94.0163 11048.3 12
  94.0289 18305.2 21
  94.0527 47134.5 54
  95.0367 407363.5 471
  98.035 137380.7 159
  100.0268 216623.6 250
  101.0348 10517.9 12
  109.0161 12772.5 14
  110.0239 26391.6 30
  111.0316 135829.7 157
  121.0398 141441.5 163
  122.0112 862744.6 999
  124.0271 20889.7 24
  126.0299 37984.2 43
  137.0346 18433.5 21
  138.0426 16765.2 19
  139.014 248665.5 287
  149.0348 147060 170
  151.0379 37688.9 43
  157.0247 19380 22
  168.0406 158436 183
  222.0386 154892 179
//
