ACCESSION: MSBNK-Eawag-EQ01072753
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.239 min
MS$FOCUSED_ION: BASE_PEAK 237.0266
MS$FOCUSED_ION: PRECURSOR_M/Z 237.0265
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17106369.99
MS$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$SPLASH: splash10-004i-9300000000-f7f5861c9c9704a5601d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0032 C3HO- 1 53.0033 -2.23
  64.0192 C4H2N- 1 64.0193 -0.38
  77.0033 C5HO- 1 77.0033 0.52
  80.0142 C4H2NO- 1 80.0142 -0.38
  91.0302 C5H3N2- 1 91.0302 -0.2
  95.0138 C5H3O2- 1 95.0139 -0.41
  97.0041 C3HN2O2- 1 97.0044 -2.3
  99.0201 C3H3N2O2- 1 99.02 1.22
  108.0091 C5H2NO2- 1 108.0091 0.29
  119.0253 C6H3N2O- 1 119.0251 2.08
  124.004 C5H2NO3- 1 124.004 0.08
  147.0203 C7H3N2O2- 1 147.02 2.37
  152.01 C5H2N3O3- 1 152.0102 -1.27
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  53.0032 4251.7 14
  64.0192 45223.8 155
  77.0033 289647.9 999
  80.0142 11156.9 38
  91.0302 6287.6 21
  95.0138 9003.1 31
  97.0041 20886 72
  99.0201 45761.1 157
  108.0091 26351.4 90
  119.0253 26471.5 91
  124.004 46049.9 158
  147.0203 16777.8 57
  152.01 55877.9 192
//
