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MassBank Record: MSBNK-LCSB-LU096951

2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU096951
RECORD_TITLE: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; 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 969
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2643
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2640
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole
CH$NAME: 5-(5-nitrofuran-2-yl)-1,3,4-oxadiazol-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4N4O4
CH$EXACT_MASS: 196.0233
CH$SMILES: NC1=NN=C(O1)C1=CC=C(O1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H4N4O4/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)
CH$LINK: CAS 3775-55-1
CH$LINK: PUBCHEM CID:77406
CH$LINK: INCHIKEY VTWQUFUBSCXPOW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 69818

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 11.157 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 195.016
MS$FOCUSED_ION: PRECURSOR_M/Z 195.016
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3147094.493652
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$SPLASH: splash10-001i-9400000000-ff8e48fb470ce06a5887
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.2
  64.0193 C4H2N- 1 64.0193 0.16
  65.0033 C4HO- 1 65.0033 -0.06
  65.0145 C3HN2- 1 65.0145 -0.81
  65.9986 C3NO- 1 65.9985 0.71
  68.9984 C3HO2- 1 68.9982 2.37
  77.0033 C5HO- 1 77.0033 0.63
  77.0146 C4HN2- 1 77.0145 1.38
  79.9904 C4O2- 1 79.9904 0.69
  80.0142 C4H2NO- 1 80.0142 0.14
  82.0047 C2N3O- 1 82.0047 0.52
  89.9987 C5NO- 1 89.9985 1.63
  92.0142 C5H2NO- 2 92.0142 0.33
  92.9984 C5HO2- 1 92.9982 1.59
  93.0094 C4HN2O- 1 93.0094 -0.49
  105.0095 C5HN2O- 1 105.0094 0.95
  105.9935 C5NO2- 1 105.9935 0.58
  108.0092 C5H2NO2- 2 108.0091 0.88
  109.017 C5H3NO2- 2 109.0169 0.88
  112.0041 C4H2NO3- 2 112.004 1
  120.0204 C5H2N3O- 1 120.0203 0.9
  121.0282 C5H3N3O- 1 121.0282 0.29
  123.0201 C5H3N2O2- 1 123.02 0.65
  124.004 C5H2NO3- 2 124.004 -0.08
  136.0043 C6H2NO3- 2 136.004 2.2
  137.0247 C5H3N3O2- 1 137.0231 12.1
  148.0153 C6H2N3O2- 1 148.0152 0.29
  165.018 C6H3N3O3- 1 165.018 0.08
  195.0161 C6H3N4O4- 1 195.016 0.53
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  50.0035 5897.1 15
  64.0193 43734.7 114
  65.0033 26069.7 68
  65.0145 2582.5 6
  65.9986 6725.5 17
  68.9984 1879.6 4
  77.0033 24593.2 64
  77.0146 7740.7 20
  79.9904 4613.7 12
  80.0142 16234.1 42
  82.0047 381762.9 999
  89.9987 1648.3 4
  92.0142 34477 90
  92.9984 2641.1 6
  93.0094 3870.7 10
  105.0095 19406 50
  105.9935 3628.5 9
  108.0092 2883 7
  109.017 4833.7 12
  112.0041 7633.6 19
  120.0204 4645.1 12
  121.0282 58836 153
  123.0201 3768.7 9
  124.004 64492.5 168
  136.0043 4015.1 10
  137.0247 2923.2 7
  148.0153 75296.2 197
  165.018 13867.9 36
  195.0161 46106 120
//

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