Spectrum HB002494 for Desipramine

CLEAN

Rating: (*)(*)(*)(*)(*)

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/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
HCYAFALTSJYZDH-UHFFFAOYSA-N
C18H22N2
266.178298704
C=1C=CC2=C(C1)N(C=3C=CC=CC3CC2)CCCNC

Mass Spectral Metadata

NameValue
HB002494
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
266.1783
6555 QTOF Agilent
LC-ESI-QTOF
MS2
ESI
CID
35 eV
3600
50/50
300 uL/min
water
methanol
positive
2.3208837659658226
0.8570312932238826
267.1856
[M+H]+
2.502769610201025 ppm
-6.687039999633271E-4 Da