Spectrum MoNA018261 for 1-Methyldesoxyguanosine; LC-tDDA; CE20

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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/C11H15N5O4/c1-15-10(19)8-9(14-11(15)12)16(4-13-8)7-2-5(18)6(3-17)20-7/h4-7,17-18H,2-3H2,1H3,(H2,12,14)/t5-,6+,7+/m0/s1
VJSHSPNFYFRXGN-RRKCRQDMSA-N
C11H15N5O4
281.11240396000005
O=C1C=2N=CN(C2NC(=N)N1C)C3OC(CO)C(O)C3

Mass Spectral Metadata

NameValue
2.68
CC-BY
20
C11H15N5O4
Centroid
Isabel Meister, Romanas Chaleckis
Agilent 6550 iFunnel
LC-ESI-QTOF
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
1.0695274568833313
0.4867629226048258
280.105133056641
[M-H]-
0.018195457205990417 ppm
5.096640961710364E-6 Da