Spectrum FiehnHILIC001846 for Cocaine

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  • Originally submitted to the Fiehn Lab HILIC Library

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
ZPUCINDJVBIVPJ-LJISPDSOSA-N
C17H21NO4
303.147058152
O=C(OC1CC2N(C)C(CC2)C1C(=O)OC)C=3C=CC=CC3
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

Mass Spectral Metadata

NameValue
MS2
M + 0
2.2047
15 eV
184
positive
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.0989464790433434
0.3233008225791654
304.1542
[M+H]+
2.72280310446761 ppm
-8.281519999968623E-4 Da