Spectrum HB001976 for Dibucaine

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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/C20H29N3O2/c1-4-7-14-25-19-15-17(16-10-8-9-11-18(16)22-19)20(24)21-12-13-23(5-2)6-3/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24)
PUFQVTATUTYEAL-UHFFFAOYSA-N
C20H29N3O2
343.22597716800004
OC(=NCCN(CC)CC)C=1C=C(N=C2C=CC=CC21)OCCCC

Mass Spectral Metadata

NameValue
2020.02.20
HB001976
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
343.226
Orbitrap Fusion Tribrid Thermo Fisher Scientific
LC-ESI-QFT
MS2
ESI
HCD
80% (nominal)
30000
95/5
100 uL/min
water with 0.1% formic acid
acetonitrile with 0.1% formic acid
positive
1.2898222255025107
0.4762918445815875
344.2333
[M+H]+
1.8800272956081334 ppm
-6.471680000572633E-4 Da