ACCESSION: MSBNK-Eawag-EQ313504
RECORD_TITLE: Didanosine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-000i-0900000000-e0e7d0c808e14d842dbb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0292 C2H3N2+ 1 55.0291 2.28
  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 0.99
  73.0648 C4H9O+ 1 73.0648 0.12
  81.0699 C6H9+ 1 81.0699 0.66
  82.04 C3H4N3+ 1 82.04 0.44
  83.0492 C5H7O+ 1 83.0491 0.71
  94.04 C4H4N3+ 1 94.04 0.6
  95.0855 C7H11+ 1 95.0855 -0.49
  101.0598 C5H9O2+ 1 101.0597 0.53
  107.0857 C8H11+ 1 107.0855 1.8
  110.0349 C4H4N3O+ 1 110.0349 0.2
  112.0506 C4H6N3O+ 1 112.0505 0.64
  119.0352 C5H3N4+ 1 119.0352 0.06
  128.0455 C4H6N3O2+ 1 128.0455 0.29
  137.0459 C5H5N4O+ 1 137.0458 0.97
  138.0297 C5H4N3O2+ 1 138.0298 -1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0292 9363.7 1
  55.0543 27079 5
  57.0336 73655.1 14
  57.0699 7456.5 1
  59.0492 44737.3 8
  73.0648 41729.2 8
  81.0699 9477.8 1
  82.04 19757.6 3
  83.0492 25910.1 5
  94.04 68598.8 13
  95.0855 7673.4 1
  101.0598 49633.7 9
  107.0857 8052.2 1
  110.0349 116595.2 23
  112.0506 12438.6 2
  119.0352 85627.2 17
  128.0455 12749.4 2
  137.0459 5027445.3 999
  138.0297 7503.8 1
//