Spectrum RP032201 for 5-Methylcytidine

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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/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1
ZAYHVCMSTBRABG-JXOAFFINSA-N
C10H15N3O5
257.10117058
N=C1N=C(O)N(C=C1C)C2OC(CO)C(O)C2O

Mass Spectral Metadata

NameValue
RP032201
2017.10.27
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
257.1012
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
10
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
0.657 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
0.7973500851161559
0.5751665068247355
258.1084
[M+H]+
2.8692595822376403 ppm
-7.405799999560259E-4 Da