MassBank Record: MSBNK-Eawag-EQ313554
ACCESSION: MSBNK-Eawag-EQ313554
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 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$SPLASH: splash10-000i-0900000000-de4599cfceaa46089291
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0145 C3HN2- 1 65.0145 -0.33
65.9983 C3NO- 1 65.9985 -3.44
92.0254 C4H2N3- 1 92.0254 0.21
105.0458 C6H5N2- 1 105.0458 -0.02
108.0203 C4H2N3O- 1 108.0203 0.14
126.0309 C4H4N3O2- 1 126.0309 0.32
131.0489 C7H5N3- 1 131.0489 0.34
132.0568 C7H6N3- 1 132.0567 0.6
134.0237 C5H2N4O- 1 134.0234 1.8
135.0313 C5H3N4O- 1 135.0312 0.26
148.0516 C7H6N3O- 1 148.0516 -0.17
174.0546 C8H6N4O- 1 174.0547 -0.51
175.0624 C8H7N4O- 1 175.0625 -0.71
192.0782 C9H10N3O2- 1 192.0779 2.03
217.073 C10H9N4O2- 1 217.0731 -0.23
233.0678 C10H9N4O3- 1 233.068 -0.79
235.0836 C10H11N4O3- 1 235.0837 -0.19
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
65.0145 39756.8 3
65.9983 36630.3 3
92.0254 634067.7 53
105.0458 44554.4 3
108.0203 286526.9 23
126.0309 326891.9 27
131.0489 13714.2 1
132.0568 380046.6 31
134.0237 1632293.5 136
135.0313 11946859.3 999
148.0516 39750.7 3
174.0546 19196.8 1
175.0624 543555.1 45
192.0782 40742.5 3
217.073 17289.3 1
233.0678 100438.7 8
235.0836 997482.9 83
//