ACCESSION: MSBNK-Eawag-EQ313553
RECORD_TITLE: Didanosine; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-000i-0920000000-14a23956c10d3f6e7e9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0146 C3HN2- 1 65.0145 0.59
  65.9985 C3NO- 1 65.9985 -1.32
  92.0254 C4H2N3- 1 92.0254 0.21
  105.0459 C6H5N2- 1 105.0458 0.27
  108.0203 C4H2N3O- 1 108.0203 -0.05
  126.0309 C4H4N3O2- 1 126.0309 0.08
  132.0568 C7H6N3- 1 132.0567 0.68
  134.0236 C5H2N4O- 1 134.0234 1.5
  135.0313 C5H3N4O- 1 135.0312 0.41
  148.0515 C7H6N3O- 1 148.0516 -0.85
  161.047 C7H5N4O- 1 161.0469 0.72
  175.0624 C8H7N4O- 1 175.0625 -0.65
  187.0627 C9H7N4O- 1 187.0625 0.72
  192.0781 C9H10N3O2- 1 192.0779 1.25
  217.0727 C10H9N4O2- 1 217.0731 -1.88
  233.068 C10H9N4O3- 1 233.068 0.16
  235.0836 C10H11N4O3- 1 235.0837 -0.23
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0146 17384.1 1
  65.9985 19857.4 1
  92.0254 246364.1 23
  105.0459 28483.9 2
  108.0203 94083.3 8
  126.0309 118938.7 11
  132.0568 226573.7 21
  134.0236 858666.7 80
  135.0313 10679473.9 999
  148.0515 25181.9 2
  161.047 13850.1 1
  175.0624 655946.9 61
  187.0627 19050.1 1
  192.0781 68678.8 6
  217.0727 23846.3 2
  233.068 138455.4 12
  235.0836 3256943.9 304
//