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MassBank Record: EQ286001

Ribavirin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ286001
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-03di-0900000000-d5e98a470d0e674937d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0335 C3H5O+ 1 57.0335 0.33
  61.0284 C2H5O2+ 1 61.0284 -0.59
  69.0335 C4H5O+ 1 69.0335 -0.02
  70.0399 C2H4N3+ 1 70.04 -1.62
  73.0284 C3H5O2+ 1 73.0284 -0.08
  85.0284 C4H5O2+ 1 85.0284 -0.3
  87.044 C4H7O2+ 1 87.0441 -0.18
  95.0353 C3H3N4+ 1 95.0352 0.29
  96.0192 C3H2N3O+ 1 96.0192 0.12
  97.0284 C5H5O2+ 1 97.0284 -0.58
  103.039 C4H7O3+ 1 103.039 -0.1
  113.0458 C3H5N4O+ 1 113.0458 -0.24
  114.0296 C3H4N3O2+ 1 114.0298 -1.95
  115.0389 C5H7O3+ 1 115.039 -0.96
  133.0495 C5H9O4+ 1 133.0495 -0.49
  233.0266 C4H5N6O6+ 1 233.0265 0.48
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0335 16023.9 3
  61.0284 5092.2 1
  69.0335 8021.1 1
  70.0399 22062.3 5
  73.0284 25753.3 6
  85.0284 37791.7 9
  87.044 9345.4 2
  95.0353 9770.5 2
  96.0192 11380.7 2
  97.0284 16807 4
  103.039 11261.4 2
  113.0458 4094067.6 999
  114.0296 135291 33
  115.0389 76989.2 18
  133.0495 238970.8 58
  233.0266 8599 2
//

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