ACCESSION: MSBNK-LCSB-LU096904
RECORD_TITLE: 2-Amino-5-(5-nitro-2-furyl)-1,3,4-oxadiazole; LC-ESI-QFT; MS2; CE: 60; 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 5878
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5876
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 922852.75
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$SPLASH: splash10-001i-9300000000-1ae74e5a392830d22eb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0183 C3H2N+ 1 52.0182 2.02
  52.0309 C4H4+ 1 52.0308 3.5
  53.0023 C3HO+ 1 53.0022 2.7
  53.0261 C3H3N+ 1 53.026 2.52
  54.0102 C3H2O+ 1 54.01 2.68
  54.034 C3H4N+ 1 54.0338 2.93
  55.018 C3H3O+ 1 55.0178 2.67
  56.0132 C2H2NO+ 1 56.0131 1.63
  66.0101 C4H2O+ 1 66.01 1.63
  66.034 C4H4N+ 1 66.0338 2.82
  67.0418 C4H5N+ 1 67.0417 1.53
  68.0257 C4H4O+ 1 68.0257 1.04
  68.037 C3H4N2+ 1 68.0369 1.33
  68.9971 C3HO2+ 1 68.9971 -0.39
  69.9922 C2NO2+ 1 69.9924 -1.85
  71.0128 C3H3O2+ 1 71.0128 -0.02
  78.0212 C4H2N2+ 1 78.0212 -0.39
  79.018 C5H3O+ 1 79.0178 2.32
  79.0289 C4H3N2+ 1 79.0291 -2.06
  80.0135 C4H2NO+ 1 80.0131 5.66
  80.0369 C4H4N2+ 1 80.0369 0.15
  82.005 C4H2O2+ 1 82.0049 0.51
  86.0349 C2H4N3O+ 1 86.0349 0.53
  94.0054 C5H2O2+ 1 94.0049 5.16
  94.0289 C5H4NO+ 1 94.0287 1.86
  96.0208 C5H4O2+ 1 96.0206 1.77
  108.0318 C5H4N2O+ 1 108.0318 0.08
  111.043 C4H5N3O+ 1 111.0427 2.83
  123.0428 C5H5N3O+ 1 123.0427 0.34
  134.0113 C6H2N2O2+ 1 134.0111 1.48
  137.0119 C6H3NO3+ 1 137.0107 8.12
  151.0378 C6H5N3O2+ 1 151.0376 1.35
  154.0246 C5H4N3O3+ 1 154.0247 -0.72
  155.0224 C6H5NO4+ 1 155.0213 7.2
  180.0043 C6H2N3O4+ 1 180.004 1.52
  197.031 C6H5N4O4+ 1 197.0305 2.43
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  52.0183 8403.2 75
  52.0309 1702.2 15
  53.0023 4907.6 44
  53.0261 2193.7 19
  54.0102 3799.3 34
  54.034 3741.4 33
  55.018 2046.7 18
  56.0132 3046.3 27
  66.0101 4785.8 42
  66.034 3891.2 34
  67.0418 2800 25
  68.0257 6252.6 56
  68.037 8008.1 71
  68.9971 3434.6 30
  69.9922 2640.6 23
  71.0128 2419.4 21
  78.0212 2782.9 24
  79.018 4978.8 44
  79.0289 8208.5 73
  80.0135 2089.4 18
  80.0369 28782.7 258
  82.005 111335.8 999
  86.0349 2467.9 22
  94.0054 1770.3 15
  94.0289 7380.1 66
  96.0208 3077.6 27
  108.0318 21305.8 191
  111.043 4834.3 43
  123.0428 27371.7 245
  134.0113 5541.1 49
  137.0119 7652.5 68
  151.0378 5881.2 52
  154.0246 5363.5 48
  155.0224 7309.9 65
  180.0043 11109.7 99
  197.031 3002.8 26
//