Spectrum MoNA017883 for 2-Deoxyadenosine; LC-tDDA; CE20

Rating: (*)★(*)★(*)★(*)★(*)★

Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
OLXZPDWKRNYJJZ-RRKCRQDMSA-N
C10H13N5O3
251.101839276
OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O

Mass Spectral Metadata

NameValue
MS2
2.2
20
C10H13N5O3
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
CC-BY
ESI
DDA
Merck SeQuant ZIC pHILIC Guard column (2.1 mm x 20 mm, 5 µm particle size) with Merck SeQuant ZIC pHILIC (2.1 x 100 mm, 5 µm particle size, 100 Å)
12/88 at 0 min, 40/60 at 8.5 min, 75/25 at 8.7-11.2 min; 12/88 at 11.5-22 min
0.28ml/min
5 mM ammonium acetate in water with 0.04% NH4OH (pH 9.3)
acetonitrile
NEG_2020-11-24_V01B_RCH_LC06_tDDA_ChemSTD_219_CPD_Meister2020_OPEN.msp
negative
0.7515390463713707
0.3862146701563906
250.09455871582
[M-H]-
0.01823382334231981 ppm
-4.560180002499692E-6 Da