Spectrum HB001962 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
229.047885556
ClC=1N=C(C(O)=NC(=N)N)C(=NC1N)N

Mass Spectral Metadata

NameValue
HB001962
2020.02.20
Annelaure Damont, Kathleen Rousseau, Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
CC0
Copyright (c) 2020 by Laboratoire d Etude du Metabolisme des Medicaments, CEA, Universite Paris Saclay, Paris, France
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
Orbitrap Fusion Tribrid Thermo Fisher Scientific
LC-ESI-QFT
MS2
20% (nominal)
ESI
HCD
30000
95/5
100 uL/min
water with 0.1% formic acid
acetonitrile with 0.1% formic acid
positive
1.533563100282552
0.5811026092813704
230.0552
[M+H]+
2.8495595839525216 ppm
-6.555559999981142E-4 Da