Spectrum FiehnHILIC000322 for Doxepin

Rating: (*)★(*)★(*)★(*)★(*)★
  • 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
ODQWQRRAPPTVAG-GZTJUZNOSA-N
C19H21NO
279.16231429199996
O1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1
InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

Mass Spectral Metadata

NameValue
321
M + 0
2.263433
positive
HCD (NCE 20-30-40%)
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.8914605841197112
0.5060534443353017
280.1692
[M+H]+
3.8701327625348356 ppm
-0.0010842919999731748 Da