Spectrum RP002003 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
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
C6H9N3O2
155.069476528
O=C(O)C(N)CC1=CN=CN1

Mass Spectral Metadata

NameValue
RP002003
2017.10.20
BGC, Helmholtz Zentrum Muenchen
CC BY
Copyright (C) 2017
155.06948
maXis plus UHR-ToF-MS, Bruker Daltonics
LC-ESI-QTOF
MS2
ESI
CID
40
BEH C18 1.7um, 2.1x100mm, Waters
95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
400 uL/min
0.549 min
Water with 0.1% formic acid
ACN with 0.1% formic acid
Peaks with additional N2/O included
RMassBank 2.4.0
positive
1.686503947638193
0.5952618962409947
156.0768
[M+H]+
4.142370935362011 ppm
-6.465280000043094E-4 Da