Spectrum FiehnHILIC000708 for Proline-hydroxyproline

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
ONPXCLZMBSJLSP-CSMHCCOUSA-N
C10H16N2O4
228.111006992
O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1
InChI=1S/C10H16N2O4/c13-6-4-8(10(15)16)12(5-6)9(14)7-2-1-3-11-7/h6-8,11,13H,1-5H2,(H,15,16)/t6-,7+,8+/m1/s1

Mass Spectral Metadata

NameValue
M + 0
1506
positive
HCD (NCE 20-30-40%)
8.528116
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)
1.0184906336026516
0.4423248620437782
229.1183
[M+H]+
2.9547705268212097 ppm
-6.7699199999538E-4 Da