ACCESSION: MSBNK-Eawag-EQ313506
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 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 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$SPLASH: splash10-000i-1900000000-2bb63f71ec2e92ce075d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0388 C4H5+ 1 53.0386 3.46
  55.0292 C2H3N2+ 1 55.0291 1.74
  55.0543 C4H7+ 1 55.0542 2.06
  57.0336 C3H5O+ 1 57.0335 1.38
  59.0492 C3H7O+ 1 59.0491 0.66
  65.0135 C3HN2+ 1 65.0134 0.39
  67.0291 C3H3N2+ 1 67.0291 0.08
  67.0543 C5H7+ 1 67.0542 0.94
  69.0699 C5H9+ 1 69.0699 0.48
  73.0648 C4H9O+ 1 73.0648 0.53
  79.0543 C6H7+ 1 79.0542 1.05
  81.07 C6H9+ 1 81.0699 1.77
  82.04 C3H4N3+ 1 82.04 0.57
  83.0241 C3H3N2O+ 1 83.024 0.85
  83.0492 C5H7O+ 1 83.0491 0.95
  91.0542 C7H7+ 1 91.0542 0.26
  92.0243 C4H2N3+ 1 92.0243 -0.15
  93.0699 C7H9+ 1 93.0699 -0.18
  94.04 C4H4N3+ 1 94.04 0.28
  95.0856 C7H11+ 1 95.0855 0.35
  105.0698 C8H9+ 1 105.0699 -0.54
  110.0349 C4H4N3O+ 1 110.0349 0.38
  112.0506 C4H6N3O+ 1 112.0505 0.73
  119.0353 C5H3N4+ 1 119.0352 0.31
  120.0189 C5H2N3O+ 1 120.0192 -2.9
  128.0455 C4H6N3O2+ 1 128.0455 0.37
  137.0459 C5H5N4O+ 1 137.0458 0.68
  138.0298 C5H4N3O2+ 1 138.0298 -0.38
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0388 3548.6 1
  55.0292 52872.9 20
  55.0543 36796.5 14
  57.0336 152657.6 58
  59.0492 31087.3 11
  65.0135 2719.6 1
  67.0291 31825.8 12
  67.0543 9262.3 3
  69.0699 3357.8 1
  73.0648 16775 6
  79.0543 4220.2 1
  81.07 7835.2 3
  82.04 98171.8 37
  83.0241 9426.2 3
  83.0492 11501.3 4
  91.0542 10416.1 4
  92.0243 32953.1 12
  93.0699 4293 1
  94.04 261453.6 100
  95.0856 6780.6 2
  105.0698 3858.5 1
  110.0349 618091.1 238
  112.0506 40380.2 15
  119.0353 433688.1 167
  120.0189 3167.4 1
  128.0455 32498.3 12
  137.0459 2588060.2 999
  138.0298 28620.2 11
//