ACCESSION: MSBNK-Eawag-EQ01072751
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.239 min
MS$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$SPLASH: splash10-0f79-0960000000-1c44d51c424582046c4b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0032 C5HO- 1 77.0033 -1.16
  99.0199 C3H3N2O2- 1 99.02 -0.63
  108.0092 C5H2NO2- 1 108.0091 0.71
  120.0334 C6H4N2O- 1 120.0329 3.83
  124.0041 C5H2NO3- 1 124.004 0.32
  133.0282 C6H3N3O- 1 133.0282 0.36
  147.02 C7H3N2O2- 1 147.02 0.19
  152.0102 C5H2N3O3- 1 152.0102 0.03
  164.0228 C7H4N2O3- 1 164.0227 0.07
  194.0207 C7H4N3O4- 1 194.0207 -0.21
  237.0266 C8H5N4O5- 1 237.0265 0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0032 34865.9 21
  99.0199 60505 37
  108.0092 29599.5 18
  120.0334 35864.2 21
  124.0041 532066.2 326
  133.0282 46267.4 28
  147.02 60260.6 36
  152.0102 1251047.9 766
  164.0228 35173.6 21
  194.0207 207353.2 127
  237.0266 1629804 999
//
