ACCESSION: MSBNK-Eawag-EQ313555
RECORD_TITLE: Didanosine; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-000i-1900000000-10d07c81e3fc72fcfef2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0067 C3N2- 1 64.0067 0.21
65.0145 C3HN2- 1 65.0145 -0.33
65.9984 C3NO- 1 65.9985 -1.47
66.0098 C2N3- 1 66.0098 1.05
79.0176 C3HN3- 1 79.0176 -0.45
82.0411 C3H4N3- 1 82.0411 0.11
92.0254 C4H2N3- 1 92.0254 0.21
105.0458 C6H5N2- 1 105.0458 0.08
106.0286 C4H2N4- 1 106.0285 0.71
107.0126 C4HN3O- 1 107.0125 0.56
108.0204 C4H2N3O- 1 108.0203 0.41
118.0412 C6H4N3- 1 118.0411 1.35
126.0309 C4H4N3O2- 1 126.0309 0.16
131.049 C7H5N3- 1 131.0489 1.02
132.0568 C7H6N3- 1 132.0567 0.37
133.0156 C5HN4O- 1 133.0156 0.12
133.0283 C6H3N3O- 1 133.0282 1.35
134.0236 C5H2N4O- 1 134.0234 1.35
135.0312 C5H3N4O- 1 135.0312 0.12
145.052 C7H5N4- 1 145.052 -0.14
148.0515 C7H6N3O- 1 148.0516 -0.71
159.0311 C7H3N4O- 1 159.0312 -0.97
161.047 C7H5N4O- 1 161.0469 0.72
173.0467 C8H5N4O- 1 173.0469 -0.89
175.0624 C8H7N4O- 1 175.0625 -0.65
233.0681 C10H9N4O3- 1 233.068 0.41
235.0837 C10H11N4O3- 1 235.0837 0.03
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
64.0067 17875.8 2
65.0145 85496.3 10
65.9984 71461.9 8
66.0098 12637.7 1
79.0176 13366 1
82.0411 24418.8 2
92.0254 1338360.8 157
105.0458 76615.7 9
106.0286 51810.7 6
107.0126 34171.7 4
108.0204 702078.8 82
118.0412 20029.7 2
126.0309 826651 97
131.049 39151.7 4
132.0568 408229.4 48
133.0156 14612.1 1
133.0283 25793 3
134.0236 2335382.4 275
135.0312 8479660.7 999
145.052 16211.4 1
148.0515 45754.8 5
159.0311 18228.9 2
161.047 16291.2 1
173.0467 21596.7 2
175.0624 221202 26
233.0681 20551.4 2
235.0837 91816.3 10
//
