MassBank MassBank Search Contents Download

MassBank Record: MSBNK-LCSB-LU096902

2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU096902
RECORD_TITLE: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 30; 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 5881
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5880
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 11.208 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0305
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 764415.875
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$SPLASH: splash10-000t-4900000000-66c3b38aff874a74d409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0021 C3HO+ 1 53.0022 -0.97
  54.0101 C3H2O+ 1 54.01 1.98
  54.0339 C3H4N+ 1 54.0338 0.6
  55.018 C3H3O+ 1 55.0178 2.61
  56.013 C2H2NO+ 1 56.0131 -1.3
  67.0415 C4H5N+ 1 67.0417 -2.57
  68.0256 C4H4O+ 1 68.0257 -0.42
  68.0368 C3H4N2+ 1 68.0369 -1.24
  71.0127 C3H3O2+ 1 71.0128 -0.88
  82.0049 C4H2O2+ 1 82.0049 -0.24
  94.0288 C5H4NO+ 2 94.0287 0.48
  96.0206 C5H4O2+ 2 96.0206 0.1
  108.0318 C5H4N2O+ 1 108.0318 -0.14
  111.0428 C4H5N3O+ 1 111.0427 0.49
  123.0424 C5H5N3O+ 1 123.0427 -2.45
  134.0113 C6H2N2O2+ 1 134.0111 1.48
  137.0119 C6H3NO3+ 1 137.0107 8.23
  151.0377 C6H5N3O2+ 1 151.0376 0.24
  154.0247 C5H4N3O3+ 1 154.0247 -0.42
  169.0358 C5H5N4O3+ 1 169.0356 0.9
  180.004 C6H2N3O4+ 1 180.004 0.08
  197.0306 C6H5N4O4+ 1 197.0305 0.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  53.0021 2532.7 5
  54.0101 3552.7 7
  54.0339 13934.6 31
  55.018 2355.3 5
  56.013 2959.4 6
  67.0415 2248.3 5
  68.0256 2832 6
  68.0368 18668.6 41
  71.0127 4170.2 9
  82.0049 231728.7 518
  94.0288 22623.7 50
  96.0206 5888 13
  108.0318 32402 72
  111.0428 8287.9 18
  123.0424 8460.8 18
  134.0113 2353.2 5
  137.0119 2874.8 6
  151.0377 32383.8 72
  154.0247 26332.2 58
  169.0358 5184.3 11
  180.004 81583.6 182
  197.0306 446425.7 999
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo