Spectrum HB002530 for Ethambutol

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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/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
AEUTYOVWOVBAKS-UWVGGRQHSA-N
C10H24N2O2
204.183778008
OCC(NCCNC(CO)CC)CC

Mass Spectral Metadata

NameValue
HB002530
2020.02.20
Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
CC0
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
204.1838
6591 QTOF Agilent
LC-ESI-QTOF
MS2
ESI
CID
10 eV
3600
50/50
300 uL/min
water
methanol
positive
0.8430768888067339
0.7674016552544016
205.1911
[M+H]+
3.1580706959739318 ppm
-6.480079999846566E-4 Da