MassBank Record: EQ286003



 Ribavirin; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ286003
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 45; 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$LINK: CHEMSPIDER 34439 CH$LINK: COMPTOX DTXSID8023557
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal) AC$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-1900000000-56c00c62af197ae8eecb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0335 C3H5O+ 1 57.0335 0.86 59.0492 C3H7O+ 1 59.0491 1.16 61.0284 C2H5O2+ 1 61.0284 0.4 69.0083 C2HN2O+ 1 69.0083 0.16 69.0335 C4H5O+ 1 69.0335 0.13 70.04 C2H4N3+ 1 70.04 -0.05 71.0127 C3H3O2+ 1 71.0128 -0.08 73.0284 C3H5O2+ 1 73.0284 -0.35 85.0284 C4H5O2+ 1 85.0284 -0.07 87.044 C4H7O2+ 1 87.0441 -0.18 95.0352 C3H3N4+ 1 95.0352 -0.03 96.0192 C3H2N3O+ 1 96.0192 -0.5 97.0284 C5H5O2+ 1 97.0284 -0.06 103.0389 C4H7O3+ 1 103.039 -0.3 113.0458 C3H5N4O+ 1 113.0458 -0.24 114.0297 C3H4N3O2+ 1 114.0298 -1.25 115.0388 C5H7O3+ 1 115.039 -1.05 116.0337 C4H6NO3+ 1 116.0342 -4.13 125.9974 C8NO+ 1 125.9974 -0.08 133.0496 C5H9O4+ 1 133.0495 0.26 144.0026 CN6O3+ 1 144.0026 -0.06 144.008 C8H2NO2+ 1 144.008 0.24 162.0184 C8H4NO3+ 1 162.0186 -1.05 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 57.0335 57263.2 25 59.0492 13635.5 6 61.0284 17371.7 7 69.0083 15173.6 6 69.0335 64004.1 28 70.04 141648 62 71.0127 30702.4 13 73.0284 62426.1 27 85.0284 72229.3 32 87.044 15533.5 6 95.0352 45078.5 19 96.0192 28117.3 12 97.0284 37032.7 16 103.0389 13071.3 5 113.0458 2251960.4 999 114.0297 1018710.3 451 115.0388 43130.6 19 116.0337 2543.4 1 125.9974 11299.1 5 133.0496 20317.4 9 144.0026 2346.7 1 144.008 30197.6 13 162.0184 9482.4 4 //

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