ACCESSION: MSBNK-LCSB-LU096954
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 2642
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 11.157 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 2873739.122803
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$SPLASH: splash10-003r-9000000000-2bb408adfc968f9c592a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.27
  64.0193 C4H2N- 1 64.0193 0.16
  65.0033 C4HO- 1 65.0033 0.17
  65.0146 C3HN2- 1 65.0145 0.83
  65.9986 C3NO- 1 65.9985 0.36
  77.0034 C5HO- 1 77.0033 0.82
  77.0146 C4HN2- 1 77.0145 0.68
  77.9985 C4NO- 1 77.9985 0.13
  80.0143 C4H2NO- 1 80.0142 1.09
  82.0047 C2N3O- 1 82.0047 0.52
  89.9985 C5NO- 1 89.9985 0.1
  92.0142 C5H2NO- 2 92.0142 -0.25
  92.9983 C5HO2- 1 92.9982 0.69
  93.0097 C4HN2O- 1 93.0094 2.55
  109.0296 C4H3N3O- 1 109.0282 12.89
  120.0204 C5H2N3O- 1 120.0203 0.77
  124.0041 C5H2NO3- 2 124.004 0.42
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0035 10035.5 115
  64.0193 39915.1 458
  65.0033 40544.6 465
  65.0146 3760.1 43
  65.9986 7336.2 84
  77.0034 50247.8 577
  77.0146 6259.5 71
  77.9985 2095 24
  80.0143 2394.6 27
  82.0047 86927.8 999
  89.9985 7703.6 88
  92.0142 21108.6 242
  92.9983 3622.4 41
  93.0097 2242 25
  109.0296 2943.7 33
  120.0204 2701 31
  124.0041 4658.6 53
//