Spectrum HB002475 for Amiloride

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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/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
XSDQTOBWRPYKKA-UHFFFAOYSA-N
C6H8ClN7O
229.04788555599998
ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N

Mass Spectral Metadata

NameValue
CID
HB002475
2020.02.20
Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
CC0
[M+H]+
Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
229.0479
6536 QTOF Agilent
LC-ESI-QTOF
MS2
ESI
40 eV
3600
50/50
300 uL/min
water
methanol
positive
2.506792891631075
0.7605937409973077
230.0552
2.8495595838289787 ppm
-6.555559999696925E-4 Da