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MassBank Record: MSBNK-LCSB-LU096953

2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU096953
RECORD_TITLE: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 45; 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 2641
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 3214024.865479
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$SPLASH: splash10-001i-9100000000-2bc44ce1d1e7796908aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.12
  64.0193 C4H2N- 1 64.0193 0.16
  65.0033 C4HO- 1 65.0033 -0.06
  65.0146 C3HN2- 1 65.0145 1.07
  65.9986 C3NO- 1 65.9985 0.71
  77.0033 C5HO- 1 77.0033 0.72
  77.0146 C4HN2- 1 77.0145 1.08
  77.9987 C4NO- 1 77.9985 2.68
  80.0143 C4H2NO- 1 80.0142 1.28
  82.0047 C2N3O- 1 82.0047 0.61
  89.9986 C5NO- 1 89.9985 0.7
  92.0142 C5H2NO- 2 92.0142 0.25
  92.9982 C5HO2- 1 92.9982 -0.05
  93.0095 C4HN2O- 1 93.0094 1.15
  105.0094 C5HN2O- 1 105.0094 -0.14
  105.9935 C5NO2- 1 105.9935 0.87
  108.0093 C5H2NO2- 2 108.0091 1.37
  109.0297 C4H3N3O- 1 109.0282 14.14
  120.0204 C5H2N3O- 1 120.0203 0.52
  121.0282 C5H3N3O- 1 121.0282 -0.08
  123.0199 C5H3N2O2- 1 123.02 -1.02
  124.004 C5H2NO3- 2 124.004 0.17
  137.0244 C5H3N3O2- 1 137.0231 9.76
  148.0154 C6H2N3O2- 1 148.0152 0.91
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0035 9012 48
  64.0193 56551.7 305
  65.0033 39198.7 211
  65.0146 4024.6 21
  65.9986 8579.7 46
  77.0033 50598.7 273
  77.0146 9950.6 53
  77.9987 2584.1 13
  80.0143 7009.5 37
  82.0047 184963 999
  89.9986 6606.2 35
  92.0142 38442.8 207
  92.9982 2198 11
  93.0095 2021.4 10
  105.0094 4709.1 25
  105.9935 4255.5 22
  108.0093 2525.9 13
  109.0297 1831.9 9
  120.0204 7043.1 38
  121.0282 5313.7 28
  123.0199 2832.5 15
  124.004 21984.7 118
  137.0244 2764.6 14
  148.0154 4095.5 22
//

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