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MassBank Record: MSBNK-LCSB-LU096906

2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

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

ACCESSION: MSBNK-LCSB-LU096906
RECORD_TITLE: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 90; 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 5842
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5839
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 1162807.65625
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$SPLASH: splash10-0f89-9000000000-a53535c47935be2c4144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 1.94
  52.0309 C4H4+ 1 52.0308 3.28
  53.0023 C3HO+ 1 53.0022 2.12
  53.0261 C3H3N+ 1 53.026 2.52
  54.0101 C3H2O+ 1 54.01 1.27
  54.0339 C3H4N+ 1 54.0338 1.52
  55.0179 C3H3O+ 1 55.0178 1.77
  66.01 C4H2O+ 1 66.01 -0.1
  66.0338 C4H4N+ 1 66.0338 -0.3
  67.0416 C4H5N+ 1 67.0417 -1.09
  68.0256 C4H4O+ 1 68.0257 -1.09
  68.0369 C3H4N2+ 1 68.0369 0.21
  68.997 C3HO2+ 1 68.9971 -1.16
  69.9923 C2NO2+ 1 69.9924 -0.87
  71.0128 C3H3O2+ 1 71.0128 0.52
  78.0213 C4H2N2+ 1 78.0212 0.2
  79.0179 C5H3O+ 1 79.0178 1.25
  79.0291 C4H3N2+ 1 79.0291 -0.13
  80.0131 C4H2NO+ 1 80.0131 0.22
  80.0369 C4H4N2+ 1 80.0369 0.63
  82.005 C4H2O2+ 1 82.0049 0.32
  86.0349 C2H4N3O+ 1 86.0349 0.09
  94.0051 C5H2O2+ 1 94.0049 2.08
  94.0289 C5H4NO+ 1 94.0287 1.86
  108.0319 C5H4N2O+ 1 108.0318 0.57
  123.0428 C5H5N3O+ 1 123.0427 0.65
  137.0118 C6H3NO3+ 1 137.0107 7.68
  155.0223 C6H5NO4+ 2 155.0213 6.22
  169.0354 C5H5N4O3+ 1 169.0356 -1.36
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  52.0183 33807.1 570
  52.0309 4209.2 71
  53.0023 20100.3 339
  53.0261 6862.8 115
  54.0101 8997.4 151
  54.0339 2762.9 46
  55.0179 2234.3 37
  66.01 13031.4 219
  66.0338 8153 137
  67.0416 4838.1 81
  68.0256 4249.2 71
  68.0369 9167.8 154
  68.997 2132.9 35
  69.9923 1855.7 31
  71.0128 1905.6 32
  78.0213 6972.3 117
  79.0179 12829.4 216
  79.0291 34644.6 584
  80.0131 3825.7 64
  80.0369 38137.1 643
  82.005 59200.1 999
  86.0349 4088.5 68
  94.0051 8812 148
  94.0289 3126.5 52
  108.0319 16569.4 279
  123.0428 6753.4 113
  137.0118 3693.8 62
  155.0223 3255.1 54
  169.0354 1788.1 30
//

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