Spectrum AU161905 for Cocaine

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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/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
ZPUCINDJVBIVPJ-LJISPDSOSA-N
C17H21NO4
303.147058152
O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3

Mass Spectral Metadata

NameValue
AU161905
2015.12.07
Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
CC BY-SA
Copyright (C) 2015 Department of Chemistry, University of Athens
303.1470582
Bruker maXis Impact
LC-ESI-QTOF
MS2
ESI
CID
50 eV
35000
Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
5.0 min
90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
methanol with 0.01% formic acid and 5mM ammonium formate
identity on assigned fragments and MS1
Peaks with additional N2/O included
RMassBank 2.0.3
positive
2.681141891651795
0.7668056895399046
304.1543
[M+H]+
2.394021718653869 ppm
-7.281520000219643E-4 Da