Spectrum HB002256 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
HB002256
2020.02.20
Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
CC0
Copyright (c) 2000 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, 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
LTQ Orbitrap XL Thermo Fisher Scientific
LC-ESI-ITFT
MS2
ESI
HCD
55% (nominal)
7500
Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
300 uL/min
water with 5% methanol and 0.1% acetic acid
methanol with 0.1% acetic acid
positive
1.2818569097073942
0.49975914962157947
230.0552
[M+H]+
2.8495595838289787 ppm
-6.555559999696925E-4 Da