ACCESSION: MSBNK-Eawag-EQ01072752
RECORD_TITLE: Nitrofurantoin; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-0uk9-1910000000-6499dcd07d13b5ef093d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -0.62
  77.0032 C5HO- 1 77.0033 -0.57
  80.0142 C4H2NO- 1 80.0142 0.67
  97.0042 C3HN2O2- 1 97.0044 -1.28
  99.02 C3H3N2O2- 1 99.02 -0.47
  108.0092 C5H2NO2- 1 108.0091 0.86
  119.0251 C6H3N2O- 1 119.0251 -0.1
  120.0331 C6H4N2O- 1 120.0329 1.35
  124.004 C5H2NO3- 1 124.004 0.02
  133.0281 C6H3N3O- 1 133.0282 -0.56
  147.02 C7H3N2O2- 1 147.02 0.3
  152.0102 C5H2N3O3- 1 152.0102 -0.07
  164.0231 C7H4N2O3- 1 164.0227 1.93
  194.0207 C7H4N3O4- 1 194.0207 -0.05
  237.0265 C8H5N4O5- 1 237.0265 -0.26
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  64.0192 21650.9 25
  77.0032 124359.4 145
  80.0142 16969.7 19
  97.0042 17427.2 20
  99.02 67303.5 78
  108.0092 35617.7 41
  119.0251 29468 34
  120.0331 19038.8 22
  124.004 436713.6 512
  133.0281 20810.9 24
  147.02 50050.7 58
  152.0102 851981.9 999
  164.0231 24706.5 28
  194.0207 64186.1 75
  237.0265 289474.8 339
//
