Spectrum AU162308 for Codeine

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/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
OROGSEYTTFOCAN-DNJOTXNNSA-N
C18H21NO3
299.152143532
OC1C=CC2C3N(C)CCC42C5=C(OC14)C(OC)=CC=C5C3

Mass Spectral Metadata

NameValue
AU162308
2016.02.26
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY
Copyright (C) 2016 Department of Chemistry, University of Athens
299.1521435
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
20 eV
35000
ACQUITY UPLC BEH Amide 1.7 um 2.1x100 mm, Waters
0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
200 uL/min
6.331 min
Water with 0.01% formic acid and 1mM ammonium formate
Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
identity on assigned fragments and MS1
RMassBank 1.99.10
positive
0.7217702799274008
0.3709165504264422
300.1594
[M+H]+
2.377176926727008 ppm
-7.135320000202228E-4 Da