Spectrum LU020856 for Probenecid

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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/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
DBABZHXKTCFAPX-UHFFFAOYSA-N
C13H19NO4S
285.103479088
O=C(O)C1=CC=C(C=C1)S(=O)(=O)N(CCC)CCC

Mass Spectral Metadata

NameValue
285.1035
LU020856
2020.08.19
Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
CC0
Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
Q Exactive Orbitrap (Thermo Scientific)
LC-ESI-QFT
MS2
ESI
HCD
90
17500
Acquity BEH C18 1.7um, 2.1x150mm (Waters)
90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
0.20 mL/min
17.130 min
0.1% formic acid
methanol
29002645.34961
loess on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.99.2
negative
1.2198467023714947
0.40066930933300965
284.0962
[M-H]-
0.010869557464285588 ppm
-3.0879999712851713E-6 Da