ACCESSION: MSBNK-Eawag-EQ01072702
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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 3.220 min
MS$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$SPLASH: splash10-00rb-6940000000-97af2c380899d5d7e0f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0293 C2H3N2+ 1 55.0291 3.33
67.0417 C4H5N+ 1 67.0417 1.21
79.018 C5H3O+ 1 79.0178 2.24
82.0051 C4H2O2+ 1 82.0049 2.2
82.0288 C4H4NO+ 1 82.0287 1.29
83.0366 C4H5NO+ 1 83.0366 0.86
93.0212 C5H3NO+ 1 93.0209 2.71
93.0448 C5H5N2+ 1 93.0447 1.25
94.0527 C5H6N2+ 1 94.0525 1.69
95.0367 C5H5NO+ 1 95.0366 1.14
98.035 C3H4N3O+ 1 98.0349 1.3
100.0268 C3H4N2O2+ 1 100.0267 0.89
101.0347 C3H5N2O2+ 1 101.0346 1.24
110.024 C5H4NO2+ 1 110.0237 2.79
111.0316 C5H5NO2+ 1 111.0315 1.16
121.0398 C6H5N2O+ 1 121.0396 1.36
122.0112 C5H2N2O2+ 1 122.0111 1.02
124.0268 C5H4N2O2+ 1 124.0267 0.83
126.0299 C4H4N3O2+ 1 126.0298 1.14
137.0346 C6H5N2O2+ 1 137.0346 0.55
138.0425 C6H6N2O2+ 1 138.0424 1.23
139.014 C5H3N2O3+ 1 139.0138 1.41
149.0348 C7H5N2O2+ 1 149.0346 1.66
150.0425 C7H6N2O2+ 1 150.0424 0.66
151.0374 C6H5N3O2+ 1 151.0376 -1.33
157.0245 C5H5N2O4+ 1 157.0244 0.59
164.0456 C7H6N3O2+ 1 164.0455 0.68
168.0406 C6H6N3O3+ 1 168.0404 1.15
193.0484 C8H7N3O3+ 1 193.0482 0.91
212.0306 C7H6N3O5+ 1 212.0302 1.89
222.0385 C8H6N4O4+ 1 222.0384 0.82
239.0413 C8H7N4O5+ 1 239.0411 0.8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
55.0293 11409.1 15
67.0417 297481.5 412
79.018 7480.7 10
82.0051 25971.9 35
82.0288 11038.4 15
83.0366 79739 110
93.0212 7495.6 10
93.0448 15478.5 21
94.0527 13083.5 18
95.0367 721009.1 999
98.035 196703.9 272
100.0268 115611.6 160
101.0347 12940.7 17
110.024 19850 27
111.0316 171247.6 237
121.0398 99507.7 137
122.0112 273279.5 378
124.0268 8119.5 11
126.0299 222781.5 308
137.0346 9270.1 12
138.0425 53852.4 74
139.014 380620.8 527
149.0348 188035.5 260
150.0425 10029.7 13
151.0374 7477 10
157.0245 25455.8 35
164.0456 10269.4 14
168.0406 281365.9 389
193.0484 37268.4 51
212.0306 19419.8 26
222.0385 498454.9 690
239.0413 340876.9 472
//
