MassBank Record: EQ286005



 Ribavirin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ286005
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2860

CH$NAME: Ribavirin CH$NAME: Copegus CH$NAME: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H12N4O5 CH$EXACT_MASS: 244.08077 CH$SMILES: c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N CH$IUPAC: InChI=1S/C8H12N4O5/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h2-5,8,13-15H,1H2,(H2,9,16)/t3-,4-,5-,8-/m1/s1 CH$LINK: CAS 36791-04-5 CH$LINK: KEGG D00423 CH$LINK: PUBCHEM CID:37542 CH$LINK: INCHIKEY IWUCXVSUMQZMFG-AFCXAGJDSA-N CH$LINK: CHEMSPIDER 34439
AC$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 75 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.0699 MS$FOCUSED_ION: PRECURSOR_M/Z 245.088 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-2900000000-aa387f940aedc4b69874 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 0.71 57.0335 C3H5O+ 1 57.0335 1.03 59.0491 C3H7O+ 1 59.0491 -0.02 61.0284 C2H5O2+ 1 61.0284 0.4 69.0083 C2HN2O+ 1 69.0083 0.01 69.0335 C4H5O+ 1 69.0335 -0.02 70.04 C2H4N3+ 1 70.04 -0.19 71.0127 C3H3O2+ 1 71.0128 -0.22 73.0284 C3H5O2+ 1 73.0284 -0.08 85.0284 C4H5O2+ 1 85.0284 0.17 87.0441 C4H7O2+ 1 87.0441 0.05 95.0352 C3H3N4+ 1 95.0352 -0.03 96.0192 C3H2N3O+ 1 96.0192 -0.4 97.0284 C5H5O2+ 1 97.0284 0.25 113.0458 C3H5N4O+ 1 113.0458 0.11 114.0297 C3H4N3O2+ 1 114.0298 -0.81 116.0339 C4H6NO3+ 1 116.0342 -2.84 125.9974 C8NO+ 1 125.9974 -0.16 139.9999 C8N2O+ 1 140.0005 -4.46 144.0081 C8H2NO2+ 1 144.008 0.52 162.0185 C8H4NO3+ 1 162.0186 -0.18 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 55.0179 7925.2 3 57.0335 65960.6 31 59.0491 8196 3 61.0284 26725 12 69.0083 56147.1 26 69.0335 78358.4 37 70.04 313169.9 149 71.0127 69915.5 33 73.0284 46875.2 22 85.0284 49479.1 23 87.0441 6378.8 3 95.0352 47039.3 22 96.0192 41209.3 19 97.0284 16821.1 8 113.0458 627878.9 300 114.0297 2087173.5 999 116.0339 6731.9 3 125.9974 18327.1 8 139.9999 4393.9 2 144.0081 60377.6 28 162.0185 13407.4 6 //