Spectrum MoNA017586 for 3-Methylxanthine; 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/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
GMSNIKWWOQHZGF-UHFFFAOYSA-N
C6H6N4O2
166.049075432
O=C1N=C(O)C=2N=CNC2N1C

Mass Spectral Metadata

NameValue
Agilent 6550 iFunnel
2.12
20
C6H6N4O2
Centroid
Isabel Meister, Romanas Chaleckis
LC-ESI-QTOF
CC-BY
MS2
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
1.9239402493865423
0.8023454031590306
165.041793823242
[M-H]-
0.03398386485218453 ppm
-5.6087580162511586E-6 Da