ACCESSION: MSBNK-Eawag-EQ286002
RECORD_TITLE: Ribavirin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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-c659efd26af31b3b98dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0335 C3H5O+ 1 57.0335 0.68
59.0492 C3H7O+ 1 59.0491 0.66
61.0284 C2H5O2+ 1 61.0284 0.72
69.0083 C2HN2O+ 1 69.0083 -0.28
69.0335 C4H5O+ 1 69.0335 -0.31
70.04 C2H4N3+ 1 70.04 -0.34
71.0128 C3H3O2+ 1 71.0128 0.06
73.0284 C3H5O2+ 1 73.0284 -0.22
85.0284 C4H5O2+ 1 85.0284 -0.3
87.044 C4H7O2+ 1 87.0441 -0.07
95.0352 C3H3N4+ 1 95.0352 0.18
96.0191 C3H2N3O+ 1 96.0192 -1.02
97.0284 C5H5O2+ 1 97.0284 -0.06
103.039 C4H7O3+ 1 103.039 0.19
113.0458 C3H5N4O+ 1 113.0458 -0.06
114.0296 C3H4N3O2+ 1 114.0298 -1.95
115.0388 C5H7O3+ 1 115.039 -1.22
133.0495 C5H9O4+ 1 133.0495 -0.34
144.0081 C8H2NO2+ 1 144.008 0.66
167.005 CH3N4O6+ 1 167.0047 1.44
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0335 37574.7 10
59.0492 5178.1 1
61.0284 11758.6 3
69.0083 4975.2 1
69.0335 21741.5 6
70.04 41314.1 11
71.0128 10307.3 2
73.0284 52818.7 15
85.0284 68515.2 19
87.044 16413.5 4
95.0352 16772.4 4
96.0191 19095.1 5
97.0284 28503.4 8
103.039 19590.7 5
113.0458 3489960.4 999
114.0296 335978.3 96
115.0388 93044.3 26
133.0495 135917 38
144.0081 5295.6 1
167.005 6798.8 1
//
