Spectrum AU226702 for Pentoxifylline

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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/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
C13H18N4O3
278.13789043599996
O=C1C2=C(N=CN2C)N(C(=O)N1CCCCC(=O)C)C

Mass Spectral Metadata

NameValue
AU226702
2018.12.19
Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2018 Department of Chemistry, University of Athens
278.1378904
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
5.354 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
RMassBank 2.10.0
positive
1.1708082387848646
0.5630397466422885
279.1452
[M+H]+
2.3659228243063524 ppm
-6.604359999755616E-4 Da