ACCESSION: MSBNK-Eawag-EQ313556
RECORD_TITLE: Didanosine; 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 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 NEGATIVE
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 2.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.0838
MS$FOCUSED_ION: PRECURSOR_M/Z 235.0837
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$SPLASH: splash10-000i-1900000000-84e8bb1bea77e6b5bfca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0067 C3N2- 1 64.0067 0.05
  65.0145 C3HN2- 1 65.0145 -0.02
  65.9985 C3NO- 1 65.9985 -0.56
  66.0098 C2N3- 1 66.0098 -0.01
  71.0251 C2H3N2O- 1 71.0251 0.33
  79.0177 C3HN3- 1 79.0176 0.81
  80.0254 C3H2N3- 1 80.0254 0.12
  82.0411 C3H4N3- 1 82.0411 0.11
  92.0255 C4H2N3- 1 92.0254 0.32
  105.0333 C5H3N3- 1 105.0332 0.71
  105.0459 C6H5N2- 1 105.0458 0.94
  106.0286 C4H2N4- 1 106.0285 0.71
  107.0126 C4HN3O- 1 107.0125 0.65
  107.0362 C4H3N4- 1 107.0363 -1.49
  108.0204 C4H2N3O- 1 108.0203 0.51
  118.0412 C6H4N3- 1 118.0411 1.1
  126.0309 C4H4N3O2- 1 126.0309 0.24
  131.049 C7H5N3- 1 131.0489 0.57
  132.0568 C7H6N3- 1 132.0567 0.37
  133.0156 C5HN4O- 1 133.0156 0.27
  133.0283 C6H3N3O- 1 133.0282 0.98
  134.0236 C5H2N4O- 1 134.0234 1.05
  135.0313 C5H3N4O- 1 135.0312 0.19
  145.0521 C7H5N4- 1 145.052 0.83
  147.0311 C6H3N4O- 1 147.0312 -0.57
  148.0517 C7H6N3O- 1 148.0516 0.37
  159.0314 C7H3N4O- 1 159.0312 0.92
  161.0471 C7H5N4O- 1 161.0469 1.59
  173.0467 C8H5N4O- 1 173.0469 -1.18
  175.0626 C8H7N4O- 1 175.0625 0.37
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  64.0067 29277.3 5
  65.0145 201295.6 37
  65.9985 162268 30
  66.0098 39034.6 7
  71.0251 19562.2 3
  79.0177 35666.3 6
  80.0254 17329.2 3
  82.0411 37244.6 6
  92.0255 1921388.9 358
  105.0333 28440.5 5
  105.0459 51612.1 9
  106.0286 125383.8 23
  107.0126 96057.4 17
  107.0362 6762.6 1
  108.0204 1150968.9 214
  118.0412 19710.2 3
  126.0309 1360618.8 253
  131.049 70359.6 13
  132.0568 283695.4 52
  133.0156 22348.1 4
  133.0283 32576.9 6
  134.0236 2442746.5 455
  135.0313 5355677.4 999
  145.0521 31034 5
  147.0311 20942.9 3
  148.0517 28946 5
  159.0314 17405.4 3
  161.0471 13944.6 2
  173.0467 31721.8 5
  175.0626 46536.4 8
//