Spectrum PT100513 for L-Histidine

Rating: (*)★(*)★(*)★(*)★(*)☆

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
155.15
C6H9N3O2
155.069476528
O=C(O)C(N)CC1=CN=CN1
InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
HNDVDQJCIGZPNO-YFKPBYRVSA-N

Mass Spectral Metadata

NameValue
PT100513
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
30 V
TOF
Continuum
CH3CN/H2O
3.0 kV
23.0 V
[M+H]+
MS2
positive
0.7948035690911144
0.723461386049746
156.07727
[M+H]+
Copyright(C) 2009 Plant Science Center, RIKEN
1.1310295214494306 ppm
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
-1.7652799999723356E-4 Da