Spectrum FiehnHILIC001900 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
279.162314292
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
M + 0
15 eV
positive
2.363217
200
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
3.6636147393736347
0.6334241827651372
280.1722
[M+H]+
6.837609155925836 ppm
0.0019157079999558846 Da