MassBank of North America

Spectrum OUF01016 for L-Histidine

Rating: ★★★★☆

Originally submitted to the MassBank High Quality Mass Spectral Database as MassBank

SPLASH:
splash10-0002-2901100000-ae0f3865934743de764c
Submitter:
Eiichiro Fukusaki

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.

Kingdom
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Organic compounds
- Superclass
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  Organic acids and derivatives
  - Class
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    Carboxylic acids and derivatives
    - Subclass
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      Amino acids, peptides, and analogues
      - Intermediate Parent 1
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        Amino acids and derivatives
        Intermediate Parent 2
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        Alpha amino acids and derivatives

Compound Metadata

Name	Value
compound class Create New Query Add to Query	Natural Product
InChI Create New Query Add to Query	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
InChIKey Create New Query Add to Query	HNDVDQJCIGZPNO-YFKPBYRVSA-N
molecular formula Create New Query Add to Query	C6H9N3O2
total exact mass Create New Query Add to Query	155.069476528
SMILES Create New Query Add to Query	O=C(O)C(N)CC1=CN=CN1

External Identifier	Value
cas Create New Query Add to Query	71-00-1
kegg Create New Query Add to Query	C00135
knapsack Create New Query Add to Query	C00001363
pubchem Create New Query Add to Query	3435

Mass Spectral Metadata

Name	Value
accession Create New Query Add to Query	OUF01016
date Create New Query Add to Query	2016.01.19 (Created 2013.05.09)
author Create New Query Add to Query	Dempo Y, Bamba T, Fukusaki E, engineering department, Osaka Univ.
license Create New Query Add to Query	CC BY-SA
copyright Create New Query Add to Query	Funkusaki Lab. in Osaka Univ.
comment Create New Query Add to Query	The chemical compound was chemically modified with tert-butyldimethylsilyl-choloride (TBMSC) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
exact mass Create New Query Add to Query	155.06948
instrument Create New Query Add to Query	Agilent 7000B QqQMS, Agilent; Agilent 7906A series GC system, Agilent Technologies
instrument type Create New Query Add to Query	GC-EI-QQ
ms level Create New Query Add to Query	MS1
helium flow Create New Query Add to Query	1 ml/min
ion source temperature Create New Query Add to Query	200 C
scan range m/z Create New Query Add to Query	50-600
column Create New Query Add to Query	CP-SIL 8 CB LOW BLEED/MS
flow rate Create New Query Add to Query	HELIUM 1 ml/min
injection temperature Create New Query Add to Query	230 C
oven temperature Create New Query Add to Query	80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
retention index Create New Query Add to Query	2571.316
retention time Create New Query Add to Query	969.54 sec
transfer line temperature Create New Query Add to Query	250 C
derivatization formula Create New Query Add to Query	C24H54N3O2Si3
derivatization mass Create New Query Add to Query	500.35238
derivatization type Create New Query Add to Query	3 TBDMS
whole Create New Query Add to Query	MassHunter (Agilent)
ionization mode Create New Query Add to Query	positive
spectral entropy Create New Query Add to Query	3.0008378253160424
normalized entropy Create New Query Add to Query	0.5884149845462358