ACCESSION: MSBNK-Eawag-EQ313505
RECORD_TITLE: Didanosine; LC-ESI-QFT; MS2; CE: 75; 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 3135
CH$NAME: Didanosine
CH$NAME: 9-[(2R,5S)-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H12N4O3
CH$EXACT_MASS: 236.09094
CH$SMILES: O=C3/N=C\Nc1c3ncn1[C@@H]2O[C@@H](CC2)CO
CH$IUPAC: InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-7,15H,1-3H2,(H,11,12,16)/t6-,7+/m0/s1
CH$LINK: CAS
69655-05-6
CH$LINK: CHEMSPIDER
45864
CH$LINK: COMPTOX
DTXSID6022927
CH$LINK: INCHIKEY
BXZVVICBKDXVGW-NKWVEPMBSA-N
CH$LINK: KEGG
C06953
CH$LINK: PUBCHEM
CID:135398739
AC$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 75 (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$CHROMATOGRAPHY: RETENTION_TIME 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 137.0459
MS$FOCUSED_ION: PRECURSOR_M/Z 237.0982
MS$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$SPLASH: splash10-000i-1900000000-9d4b77c3e99e9f9a2c2a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 1.55
55.0543 C4H7+ 1 55.0542 1.88
57.0336 C3H5O+ 1 57.0335 1.38
57.0699 C4H9+ 1 57.0699 0.93
59.0492 C3H7O+ 1 59.0491 1.33
67.029 C3H3N2+ 1 67.0291 -0.37
67.0543 C5H7+ 1 67.0542 0.65
73.0648 C4H9O+ 1 73.0648 0.12
79.0543 C6H7+ 1 79.0542 0.93
81.0699 C6H9+ 1 81.0699 0.66
82.04 C3H4N3+ 1 82.04 0.32
83.0241 C3H3N2O+ 1 83.024 0.97
83.0492 C5H7O+ 1 83.0491 0.47
91.0542 C7H7+ 1 91.0542 0.26
92.0243 C4H2N3+ 1 92.0243 0.18
93.0698 C7H9+ 1 93.0699 -0.39
94.04 C4H4N3+ 1 94.04 0.28
95.0855 C7H11+ 1 95.0855 -0.6
101.0598 C5H9O2+ 1 101.0597 1.03
105.0698 C8H9+ 1 105.0699 -0.54
110.0349 C4H4N3O+ 1 110.0349 0.29
112.0506 C4H6N3O+ 1 112.0505 0.28
119.0353 C5H3N4+ 1 119.0352 0.4
128.0454 C4H6N3O2+ 1 128.0455 -0.65
137.0459 C5H5N4O+ 1 137.0458 0.82
138.0299 C5H4N3O2+ 1 138.0298 0.56
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0292 22912.7 5
55.0543 31723.8 7
57.0336 135208.1 34
57.0699 8338.2 2
59.0492 35412.2 8
67.029 14153.1 3
67.0543 9861.9 2
73.0648 30709 7
79.0543 7049.9 1
81.0699 12641.3 3
82.04 47266.3 11
83.0241 3982.2 1
83.0492 21561.4 5
91.0542 9878.9 2
92.0243 9251.5 2
93.0698 7864.7 1
94.04 157130 39
95.0855 8351.7 2
101.0598 16591.8 4
105.0698 4086.7 1
110.0349 346835 87
112.0506 26101.9 6
119.0353 237886.9 59
128.0454 20753.4 5
137.0459 3972007.1 999
138.0299 15639.4 3
//
