ACCESSION: MSBNK-Eawag-EQ01072701
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-000i-4690000000-bc2ae5e5c9e04e106c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0417 C4H5N+ 1 67.0417 1.09
  82.005 C4H2O2+ 1 82.0049 1.08
  83.0366 C4H5NO+ 1 83.0366 0.31
  95.0366 C5H5NO+ 1 95.0366 0.74
  98.035 C3H4N3O+ 1 98.0349 0.83
  100.0268 C3H4N2O2+ 1 100.0267 1.12
  110.0237 C5H4NO2+ 1 110.0237 0.71
  111.0316 C5H5NO2+ 1 111.0315 0.82
  121.0398 C6H5N2O+ 1 121.0396 1.49
  122.0111 C5H2N2O2+ 1 122.0111 -0.11
  126.0299 C4H4N3O2+ 1 126.0298 0.78
  138.0424 C6H6N2O2+ 1 138.0424 0.34
  139.014 C5H3N2O3+ 1 139.0138 0.97
  149.0347 C7H5N2O2+ 1 149.0346 1.05
  150.0421 C7H6N2O2+ 1 150.0424 -2.09
  168.0404 C6H6N3O3+ 1 168.0404 0.42
  193.0483 C8H7N3O3+ 1 193.0482 0.75
  212.0296 C7H6N3O5+ 1 212.0302 -2.79
  222.0384 C8H6N4O4+ 1 222.0384 0.41
  239.0412 C8H7N4O5+ 1 239.0411 0.42
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0417 110860.8 60
  82.005 29840.7 16
  83.0366 53695.6 29
  95.0366 653405.8 356
  98.035 143996.2 78
  100.0268 72774.5 39
  110.0237 19784.2 10
  111.0316 201472.2 110
  121.0398 36284.6 19
  122.0111 42717.5 23
  126.0299 391826.1 214
  138.0424 72183.1 39
  139.014 266453.1 145
  149.0347 141475.3 77
  150.0421 22563.1 12
  168.0404 281355.9 153
  193.0483 104385.3 57
  212.0296 20138.2 11
  222.0384 360457.7 196
  239.0412 1828508 999
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