Spectrum VF-NPL-QEHF003472 for TRYPTOPHAN

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products 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
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
C11H12N2O2
204.089877624
O=C(O)C(N)CC1=CNC=2C=CC=CC21
QIVBCDIJIAJPQS-VIFPVBQESA-N

Mass Spectral Metadata

NameValue
35HCD
NP_C1_9_p10_A04_POS_QEHF_46.raw
10
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
4.511459840839083
0.766821796076741
243.0530242919922
[M+K]+
556.0652141708659 ppm
-0.13515333200780333 Da