ACCESSION: MSBNK-LCSB-LU128651
RECORD_TITLE: Nitrofurazone; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1286
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2698
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2695
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nitrofurazone
CH$NAME: [(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₄O₄
CH$EXACT_MASS: 198.0389
CH$SMILES: NC(=O)N\N=C\C1=CC=C(O1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+
CH$LINK: CAS 59-87-0
CH$LINK: CHEBI 44368
CH$LINK: KEGG D00862
CH$LINK: PUBCHEM CID:5447130
CH$LINK: INCHIKEY IAIWVQXQOWNYOU-FPYGCLRLSA-N
CH$LINK: CHEMSPIDER 4566720

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.044 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 116.9285
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0316
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1712949.991455
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 2.99.2

PK$SPLASH: splash10-001i-9800000000-34e04f2903e3645e6dd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9985 C3NO- 1 65.9985 -0.92
  67.0302 C3H3N2- 1 67.0302 0.36
  80.0381 C4H4N2- 1 80.038 1.16
  82.0173 C3H2N2O- 1 82.0173 0.46
  82.0299 C4H4NO- 1 82.0298 0.24
  95.0139 C5H3O2- 2 95.0139 0.72
  95.0252 C4H3N2O- 1 95.0251 0.77
  107.0252 C5H3N2O- 1 107.0251 0.95
  112.0279 C4H4N2O2- 1 112.0278 0.24
  124.0278 C5H4N2O2- 1 124.0278 0.17
  150.0308 C6H4N3O2- 1 150.0309 -0.37
  167.0333 C6H5N3O3- 1 167.0336 -1.8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  65.9985 2453.9 93
  67.0302 1881.3 71
  80.0381 26201.6 999
  82.0173 11455.1 436
  82.0299 2931.2 111
  95.0139 12812.9 488
  95.0252 2778.8 105
  107.0252 19297.1 735
  112.0279 4225 161
  124.0278 17091.2 651
  150.0308 13456.9 513
  167.0333 3710.5 141
//