ACCESSION: MSBNK-Eawag-EQ286003
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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
//