Spectrum FiehnHILIC000514 for Methadone

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
USSIQXCVUWKGNF-UHFFFAOYSA-N
C21H27NO
309.209264484
O=C(CC)C(C=1C=CC=CC1)(C=2C=CC=CC2)CC(N(C)C)C
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3

Mass Spectral Metadata

NameValue
1.996917
M + 0
positive
HCD (NCE 20-30-40%)
298
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)
1.900244392247406
0.5482946322344789
310.216
[M+H]+
3.9794336849429146 ppm
-0.0012344840000082513 Da