ACCESSION: MSBNK-Athens_Univ-AU236106
RECORD_TITLE: Nitrofurantoin; LC-ESI-QTOF; MS2; CE: Ramp 19.4-29.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2361

CH$NAME: Nitrofurantoin
CH$NAME: 1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₆N₄O₅
CH$EXACT_MASS: 238.0338193
CH$SMILES: [O-][N+](=O)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O
CH$IUPAC: InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+
CH$LINK: CAS 67-20-9
CH$LINK: CHEBI 71415
CH$LINK: KEGG D00439
CH$LINK: PUBCHEM CID:6604200
CH$LINK: INCHIKEY NXFQHRVNIOXGAQ-YCRREMRBSA-N
CH$LINK: CHEMSPIDER 5036498

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.4-29.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.106 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 336.1839
MS$FOCUSED_ION: PRECURSOR_M/Z 239.0411
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-01b9-0970000000-b9a2a5775c776c5c269b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  168.0397 C6H6N3O3+ 1 168.0404 -4.16
  222.0341 C8H6N4O4+ 1 222.0384 -19.38
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  168.0397 384 999
  222.0341 312 811
//