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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:32:34 UTC

Update Date

2021-09-26 23:03:05 UTC

HMDB ID

HMDB0251212

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cyanoguanidine

Description

cyanoguanidine, also known as DICY or adeka eh 3636, belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Based on a literature review a significant number of articles have been published on cyanoguanidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyanoguanidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyanoguanidine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Cyanoguanidine	ChEBI
ACR-H 3636	ChEBI
Adeka eh 3636	ChEBI
Adeka eh 3636as	ChEBI
AI3-14632	ChEBI
Araldite HT 986	ChEBI
Araldite XB 2879b	ChEBI
Araldite XB 2979b	ChEBI
Bakelite ve 2560	ChEBI
DCD	ChEBI
DICY	ChEBI
Dicyandiamide	ChEBI
Dicyandiamido	ChEBI
Dicyandiamin	ChEBI
Dicyanodiamide	ChEBI
Dyhard 100S	ChEBI
Epicure dicy 15	ChEBI
Epicure dicy 7	ChEBI
Guanidine-1-carbonitrile	ChEBI
N-Cyanoguanidine	ChEBI
Pyroset do	ChEBI
XB 2879b	ChEBI
Cyanoguanidine	MeSH
dicyandiamido Sulfate	MeSH
1-Cyanoguanidine	MeSH

Chemical Formula

C₂H₄N₄

Average Molecular Weight

84.082

Monoisotopic Molecular Weight

84.043596145

IUPAC Name

N-cyanoguanidine

Traditional Name

2-cyanoguanidine

CAS Registry Number

Not Available

SMILES

NC(=N)NC#N

InChI Identifier

InChI=1S/C2H4N4/c3-1-6-2(4)5/h(H4,4,5,6)

InChI Key

QGBSISYHAICWAH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as guanidines. Guanidines are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Guanidines

Alternative Parents

Substituents

Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.3	ALOGPS
logP	-0.98	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	10.01	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	85.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.59 m³·mol⁻¹	ChemAxon
Polarizability	7.37 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	122.225	30932474
DeepCCS	[M-H]-	120.329	30932474
DeepCCS	[M-2H]-	155.7	30932474
DeepCCS	[M+Na]+	129.887	30932474
AllCCS	[M+H]+	125.1	32859911
AllCCS	[M+H-H2O]+	120.9	32859911
AllCCS	[M+NH4]+	129.2	32859911
AllCCS	[M+Na]+	130.3	32859911
AllCCS	[M-H]-	122.2	32859911
AllCCS	[M+Na-2H]-	127.0	32859911
AllCCS	[M+HCOO]-	132.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyanoguanidine	NC(=N)NC#N	1953.2	Standard polar	33892256
Cyanoguanidine	NC(=N)NC#N	994.3	Standard non polar	33892256
Cyanoguanidine	NC(=N)NC#N	1807.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyanoguanidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC#N	1603.7	Semi standard non polar	33892256
Cyanoguanidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC#N	1347.9	Standard non polar	33892256
Cyanoguanidine,1TMS,isomer #1	C[Si](C)(C)NC(=N)NC#N	2847.6	Standard polar	33892256
Cyanoguanidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC#N	1515.7	Semi standard non polar	33892256
Cyanoguanidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC#N	1285.2	Standard non polar	33892256
Cyanoguanidine,1TMS,isomer #2	C[Si](C)(C)N=C(N)NC#N	2522.1	Standard polar	33892256
Cyanoguanidine,1TMS,isomer #3	C[Si](C)(C)N(C#N)C(=N)N	1525.4	Semi standard non polar	33892256
Cyanoguanidine,1TMS,isomer #3	C[Si](C)(C)N(C#N)C(=N)N	1277.1	Standard non polar	33892256
Cyanoguanidine,1TMS,isomer #3	C[Si](C)(C)N(C#N)C(=N)N	2482.1	Standard polar	33892256
Cyanoguanidine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C	1678.0	Semi standard non polar	33892256
Cyanoguanidine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C	1427.6	Standard non polar	33892256
Cyanoguanidine,2TMS,isomer #1	C[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C	2726.0	Standard polar	33892256
Cyanoguanidine,2TMS,isomer #2	C[Si](C)(C)N=C(NC#N)N[Si](C)(C)C	1612.3	Semi standard non polar	33892256
Cyanoguanidine,2TMS,isomer #2	C[Si](C)(C)N=C(NC#N)N[Si](C)(C)C	1329.5	Standard non polar	33892256
Cyanoguanidine,2TMS,isomer #2	C[Si](C)(C)N=C(NC#N)N[Si](C)(C)C	2710.9	Standard polar	33892256
Cyanoguanidine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C	1607.4	Semi standard non polar	33892256
Cyanoguanidine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C	1391.5	Standard non polar	33892256
Cyanoguanidine,2TMS,isomer #3	C[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C	2348.1	Standard polar	33892256
Cyanoguanidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C	1539.4	Semi standard non polar	33892256
Cyanoguanidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C	1310.0	Standard non polar	33892256
Cyanoguanidine,2TMS,isomer #4	C[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C	2300.9	Standard polar	33892256
Cyanoguanidine,3TMS,isomer #1	C[Si](C)(C)N=C(NC#N)N([Si](C)(C)C)[Si](C)(C)C	1614.5	Semi standard non polar	33892256
Cyanoguanidine,3TMS,isomer #1	C[Si](C)(C)N=C(NC#N)N([Si](C)(C)C)[Si](C)(C)C	1357.8	Standard non polar	33892256
Cyanoguanidine,3TMS,isomer #1	C[Si](C)(C)N=C(NC#N)N([Si](C)(C)C)[Si](C)(C)C	2502.6	Standard polar	33892256
Cyanoguanidine,3TMS,isomer #2	C[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C)[Si](C)(C)C	1531.5	Semi standard non polar	33892256
Cyanoguanidine,3TMS,isomer #2	C[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C)[Si](C)(C)C	1551.8	Standard non polar	33892256
Cyanoguanidine,3TMS,isomer #2	C[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2197.5	Standard polar	33892256
Cyanoguanidine,3TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C#N)[Si](C)(C)C	1551.8	Semi standard non polar	33892256
Cyanoguanidine,3TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C#N)[Si](C)(C)C	1339.6	Standard non polar	33892256
Cyanoguanidine,3TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(C#N)[Si](C)(C)C	2209.7	Standard polar	33892256
Cyanoguanidine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C#N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1577.5	Semi standard non polar	33892256
Cyanoguanidine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C#N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1492.7	Standard non polar	33892256
Cyanoguanidine,4TMS,isomer #1	C[Si](C)(C)N=C(N(C#N)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1977.4	Standard polar	33892256
Cyanoguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC#N	1865.3	Semi standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC#N	1440.0	Standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NC#N	2906.6	Standard polar	33892256
Cyanoguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC#N	1733.9	Semi standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC#N	1460.9	Standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(N)NC#N	2701.9	Standard polar	33892256
Cyanoguanidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N	1668.6	Semi standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N	1449.1	Standard non polar	33892256
Cyanoguanidine,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N	2568.9	Standard polar	33892256
Cyanoguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C(C)(C)C	2028.9	Semi standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C(C)(C)C	1770.3	Standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=N)NC#N)[Si](C)(C)C(C)(C)C	2698.5	Standard polar	33892256
Cyanoguanidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC#N)N[Si](C)(C)C(C)(C)C	2075.1	Semi standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC#N)N[Si](C)(C)C(C)(C)C	1591.8	Standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NC#N)N[Si](C)(C)C(C)(C)C	2640.6	Standard polar	33892256
Cyanoguanidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C(C)(C)C	1973.0	Semi standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C(C)(C)C	1761.2	Standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(C#N)[Si](C)(C)C(C)(C)C	2381.4	Standard polar	33892256
Cyanoguanidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C(C)(C)C	1898.8	Semi standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C(C)(C)C	1682.1	Standard non polar	33892256
Cyanoguanidine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(C#N)[Si](C)(C)C(C)(C)C	2428.6	Standard polar	33892256
Cyanoguanidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2204.5	Semi standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1949.5	Standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(NC#N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2591.0	Standard polar	33892256
Cyanoguanidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2168.7	Semi standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2103.0	Standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C#N)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2352.8	Standard polar	33892256
Cyanoguanidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C#N)[Si](C)(C)C(C)(C)C	2134.6	Semi standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C#N)[Si](C)(C)C(C)(C)C	1892.1	Standard non polar	33892256
Cyanoguanidine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(C#N)[Si](C)(C)C(C)(C)C	2342.6	Standard polar	33892256
Cyanoguanidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2388.9	Semi standard non polar	33892256
Cyanoguanidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2225.0	Standard non polar	33892256
Cyanoguanidine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(C#N)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2310.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanoguanidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-5ee1609522668b53d1cf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyanoguanidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 10V, Positive-QTOF	splash10-000i-9000000000-95f15c9c77b9baa8ec9a	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 20V, Positive-QTOF	splash10-0006-9000000000-3abe807bdf065e83a8f6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 40V, Positive-QTOF	splash10-00kf-9000000000-35975ec1c14ef2e3692f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 10V, Negative-QTOF	splash10-001l-9000000000-3b9c119498ee02ce431d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 20V, Negative-QTOF	splash10-0006-9000000000-6b2cdda71392e653a682	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 40V, Negative-QTOF	splash10-0006-9000000000-5d0e4487432fdfa3339e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 10V, Positive-QTOF	splash10-0006-9000000000-36e3aa30c6cc4afb2049	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 20V, Positive-QTOF	splash10-0006-9000000000-4d70f8c4c3fd7c4ef555	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 40V, Positive-QTOF	splash10-00kf-9000000000-e09b3683d68fcd8c267f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 10V, Negative-QTOF	splash10-00kf-9000000000-8d5ffe7aa7852cc9ed68	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 20V, Negative-QTOF	splash10-014i-9000000000-c0392887438d307240de	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyanoguanidine 40V, Negative-QTOF	splash10-014l-9000000000-6b1a3f1a849e1dee8a94	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

2-Cyanoguanidine

METLIN ID

Not Available

PubChem Compound

10005

PDB ID

Not Available

ChEBI ID

147423

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1236391

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cyanoguanidine (HMDB0251212)

MOL for HMDB0251212 (Cyanoguanidine)

3D MOL for HMDB0251212 (Cyanoguanidine)

3D SDF for HMDB0251212 (Cyanoguanidine)

3D-SDF for HMDB0251212 (Cyanoguanidine)

PDB for HMDB0251212 (Cyanoguanidine)

3D PDB for HMDB0251212 (Cyanoguanidine)

SMILES for HMDB0251212 (Cyanoguanidine)

INCHI for HMDB0251212 (Cyanoguanidine)

Structure for HMDB0251212 (Cyanoguanidine)

3D Structure for HMDB0251212 (Cyanoguanidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra