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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-11 00:41:42 UTC

Update Date

2023-02-21 17:17:23 UTC

HMDB ID

HMDB0006954

Secondary Accession Numbers

HMDB06954

Metabolite Identification

Common Name

2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate

Description

2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate, also known as 5-formyl-3-hydroxy-2-methyl-4-pyridinecarboxylic acid or 5-formyl-3-hydroxy-2-methylisonicotinate, belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group. In humans, 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate is involved in the metabolic disorder called the hypophosphatasia pathway. 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-methyl-3-hydroxy-5-formylpyridine-4-carboxylate a potential biomarker for the consumption of these foods. 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate.

Structure

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

  Mrv0541 02231220562D          

 13 13  0  0  0  0            999 V2000
   14.9650  -10.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -8.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -9.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361  -10.2855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071   -8.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5361   -7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9650   -8.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -9.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2505   -7.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8216   -7.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0006954

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NC=C(C=O)C(C(O)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)

> <INCHI_KEY>
JTWNWNJMNSJYDL-UHFFFAOYSA-N

> <FORMULA>
C8H7NO4

> <MOLECULAR_WEIGHT>
181.1455

> <EXACT_MASS>
181.037507717

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.371586057138806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.38134763627945817

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.585262402745876

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.289801127456996

> <JCHEM_PKA_STRONGEST_BASIC>
2.6475706703452264

> <JCHEM_POLAR_SURFACE_AREA>
87.49000000000001

> <JCHEM_REFRACTIVITY>
44.3137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      27.935 -19.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.601 -18.430   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.601 -16.890   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.267 -16.120   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.934 -16.890   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.934 -18.430   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      25.267 -19.200   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      22.600 -16.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.267 -14.580   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      27.935 -16.120   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      21.266 -16.890   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      26.601 -13.810   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      23.934 -13.810   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6                                                       
CONECT    8    5   11                                                       
CONECT    9    4   12   13                                                  
CONECT   10    3                                                            
CONECT   11    8                                                            
CONECT   12    9                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylic acid	ChEBI
5-Formyl-3-hydroxy-2-methyl-4-pyridinecarboxylic acid	ChEBI
5-Formyl-3-hydroxy-2-methylisonicotinic acid	ChEBI
5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate	Kegg
5-Formyl-3-hydroxy-2-methyl-4-pyridinecarboxylate	Generator
5-Formyl-3-hydroxy-2-methylisonicotinate	Generator
5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid	Generator

Chemical Formula

C₈H₇NO₄

Average Molecular Weight

181.1455

Monoisotopic Molecular Weight

181.037507717

IUPAC Name

5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

Traditional Name

5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=NC=C(C=O)C(C(O)=O)=C1O

InChI Identifier

InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)

InChI Key

JTWNWNJMNSJYDL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids. Pyridinecarboxylic acids are compounds containing a pyridine ring bearing a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids

Alternative Parents

Substituents

Pyridine carboxylic acid
3-pyridine carboxaldehyde
Aryl-aldehyde
Hydroxypyridine
Methylpyridine
Vinylogous acid
Heteroaromatic compound
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Aldehyde
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monohydroxypyridine (CHEBI:28038 )
pyridinecarbaldehyde (CHEBI:28038 )
methylpyridines (CHEBI:28038 )

Ontology

Not Available

Endogenous (HMDB: HMDB0006954)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Vitamin B6 Metabolism (PathBank: SMP0087395)
Vitamin B6 Metabolism (HMDB: HMDB0006954)

Disease pathway

Hypophosphatasia (HMDB: HMDB0006954)
Hypophosphatasia (PathBank: SMP0120568)

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	4.58 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.38	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	2.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.31 m³·mol⁻¹	ChemAxon
Polarizability	16.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DarkChem	[M+H]+	137.741	31661259
DarkChem	[M-H]-	134.466	31661259
DeepCCS	[M+H]+	138.362	30932474
DeepCCS	[M-H]-	135.967	30932474
DeepCCS	[M-2H]-	171.637	30932474
DeepCCS	[M+Na]+	146.799	30932474
AllCCS	[M+H]+	138.4	32859911
AllCCS	[M+H-H2O]+	134.1	32859911
AllCCS	[M+NH4]+	142.4	32859911
AllCCS	[M+Na]+	143.5	32859911
AllCCS	[M-H]-	134.1	32859911
AllCCS	[M+Na-2H]-	134.9	32859911
AllCCS	[M+HCOO]-	135.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	CC1=NC=C(C=O)C(C(O)=O)=C1O	2530.8	Standard polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	CC1=NC=C(C=O)C(C(O)=O)=C1O	1579.6	Standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate	CC1=NC=C(C=O)C(C(O)=O)=C1O	1712.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,1TMS,isomer #1	CC1=NC=C(C=O)C(C(=O)O[Si](C)(C)C)=C1O	1759.7	Semi standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,1TMS,isomer #2	CC1=NC=C(C=O)C(C(=O)O)=C1O[Si](C)(C)C	1737.1	Semi standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,2TMS,isomer #1	CC1=NC=C(C=O)C(C(=O)O[Si](C)(C)C)=C1O[Si](C)(C)C	1871.4	Semi standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,1TBDMS,isomer #1	CC1=NC=C(C=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O	2019.3	Semi standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,1TBDMS,isomer #2	CC1=NC=C(C=O)C(C(=O)O)=C1O[Si](C)(C)C(C)(C)C	2027.9	Semi standard non polar	33892256
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate,2TBDMS,isomer #1	CC1=NC=C(C=O)C(C(=O)O[Si](C)(C)C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C	2316.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gwr-1900000000-3ef31f64e6cabae0db9a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate GC-MS (2 TMS) - 70eV, Positive	splash10-0h99-9185000000-d05ebb431811e003661d	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 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 - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 10V, Positive-QTOF	splash10-01q9-0900000000-41fb79905547bb1d58b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 20V, Positive-QTOF	splash10-03dr-0900000000-f58de110251e801c88b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 40V, Positive-QTOF	splash10-0pb9-8900000000-f03a56176eaddbb5cc21	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 10V, Negative-QTOF	splash10-001r-0900000000-f5192220502d8a33d310	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 20V, Negative-QTOF	splash10-052r-0900000000-2f52718a323b73a125d7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 40V, Negative-QTOF	splash10-0a4l-9700000000-caefdcb51b7b757425e2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 10V, Negative-QTOF	splash10-000i-0900000000-7f7e2435fc582dfcfad0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 20V, Negative-QTOF	splash10-0a4r-0900000000-ba78185c583c93e37222	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 40V, Negative-QTOF	splash10-0a4i-6900000000-0c1e2d2a26b160b7591d	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 10V, Positive-QTOF	splash10-03di-0900000000-3967d9650db5366bcf85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 20V, Positive-QTOF	splash10-03dr-0900000000-2a6bb3953b415e0fa38d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate 40V, Positive-QTOF	splash10-052b-9600000000-97846af5421fbd89bac6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum