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MassBank Record: EQ286006

Ribavirin; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+

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

ACCESSION: EQ286006
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03di-3900000000-795b88d3d651082dccb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 1.25
  57.0335 C3H5O+ 1 57.0335 0.68
  59.0492 C3H7O+ 1 59.0491 0.83
  61.0284 C2H5O2+ 1 61.0284 0.56
  69.0083 C2HN2O+ 1 69.0083 0.01
  69.0335 C4H5O+ 1 69.0335 -0.16
  70.04 C2H4N3+ 1 70.04 -0.34
  71.0127 C3H3O2+ 1 71.0128 -0.36
  73.0284 C3H5O2+ 1 73.0284 -0.76
  85.0284 C4H5O2+ 1 85.0284 0.05
  95.0352 C3H3N4+ 1 95.0352 -0.34
  96.0192 C3H2N3O+ 1 96.0192 -0.4
  97.0283 C5H5O2+ 1 97.0284 -0.88
  113.0458 C3H5N4O+ 1 113.0458 0.02
  114.0297 C3H4N3O2+ 1 114.0298 -0.9
  116.0339 C4H6NO3+ 1 116.0342 -3.01
  125.9974 C8NO+ 1 125.9974 -0.32
  144.0081 C8H2NO2+ 1 144.008 0.38
  162.0186 C8H4NO3+ 1 162.0186 0.25
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0179 9651.8 4
  57.0335 58009.2 28
  59.0492 5608.4 2
  61.0284 22884.3 11
  69.0083 120323.7 59
  69.0335 62498.2 30
  70.04 326364.1 161
  71.0127 80126.4 39
  73.0284 30655.7 15
  85.0284 33099.9 16
  95.0352 31571.4 15
  96.0192 33108 16
  97.0283 2508.2 1
  113.0458 195549.3 96
  114.0297 2016916.4 999
  116.0339 5589 2
  125.9974 16863.6 8
  144.0081 47765.4 23
  162.0186 12434.1 6
//

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