ACCESSION: MSBNK-LCSB-LU096952
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 2647
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2645
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 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$CHROMATOGRAPHY: RETENTION_TIME 11.157 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 2694851.111816
MS$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$SPLASH: splash10-001i-9300000000-ae7edd2a6d3cd70ff92e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.75
64.0193 C4H2N- 1 64.0193 -0.2
65.0033 C4HO- 1 65.0033 0.06
65.0145 C3HN2- 1 65.0145 -0.81
65.9986 C3NO- 1 65.9985 0.59
68.9982 C3HO2- 1 68.9982 0.38
77.0033 C5HO- 1 77.0033 0.72
77.0145 C4HN2- 1 77.0145 -0.21
77.9986 C4NO- 1 77.9985 0.52
79.9905 C4O2- 1 79.9904 1.65
80.0143 C4H2NO- 1 80.0142 1.67
82.0047 C2N3O- 1 82.0047 0.33
89.9986 C5NO- 1 89.9985 0.19
92.0142 C5H2NO- 1 92.0142 0.41
92.9983 C5HO2- 1 92.9982 0.61
93.0094 C4HN2O- 1 93.0094 -0.33
105.0094 C5HN2O- 1 105.0094 -0.14
105.9937 C5NO2- 1 105.9935 2.24
108.0092 C5H2NO2- 2 108.0091 0.52
109.0169 C5H3NO2- 2 109.0169 0.04
112.0041 C4H2NO3- 2 112.004 0.39
120.0204 C5H2N3O- 1 120.0203 0.13
121.0281 C5H3N3O- 1 121.0282 -0.4
124.004 C5H2NO3- 2 124.004 -0.26
136.0041 C6H2NO3- 2 136.004 0.63
137.0247 C5H3N3O2- 1 137.0231 11.54
148.0153 C6H2N3O2- 1 148.0152 0.08
165.0179 C6H3N3O3- 1 165.018 -0.29
195.0161 C6H3N4O4- 1 195.016 0.45
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0036 4542.6 14
64.0193 48938.1 159
65.0033 28810.9 94
65.0145 2539.7 8
65.9986 3562.4 11
68.9982 2987.2 9
77.0033 28498.5 93
77.0145 8009.4 26
77.9986 2178.4 7
79.9905 3811.4 12
80.0143 10765.4 35
82.0047 305624.3 999
89.9986 3034.4 9
92.0142 31605.3 103
92.9983 2240.7 7
93.0094 3619.8 11
105.0094 17681 57
105.9937 3673.5 12
108.0092 4488.4 14
109.0169 2651.8 8
112.0041 7285.9 23
120.0204 6120 20
121.0281 36202.8 118
124.004 52160.6 170
136.0041 2282 7
137.0247 4267.3 13
148.0153 45561.6 148
165.0179 4937.3 16
195.0161 13040.4 42
//
