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Species: Mycobacterium tuberculosis

Signature

1-methoxy-2-phenylbenzene

Mass-Spectra

Compound Details

Synonymous names	NLWCWEGVNJVLAX-UHFFFAOYSA- NLWCWEGVNJVLAX-UHFFFAOYSA-N o-Methoxybiphenyl o-Phenylanisole Methyl diphenyl ether 2-Methoxybiphenyl o-METHOXY DIPHENYL 2-phenylanisol 2-Phenylanisole AC1L1NEP 2-Methoxy-biphenylate 2-Hydroxybiphenyl methyl ether o-Phenyl anisole 2-METHOXY BIPHENYL 2-Phenyl-anisol ACMC-1CR1Y 1-methoxy-2-phenylbenzene 2-methoxy-1-phenylbenzene 6109AF NSC2148 CTK1A2327 M1713 methoxy-1,1'-biphenyl Biphenyl-2-yl methyl ether SCHEMBL294721 ACT07823 Anisole, o-phenyl- 1-methoxy-2-phenyl-benzene DTXSID6052584 OR022092 CHEMBL3813993 WLN: 1OR BR NSC 2148 NSC-2148 AK310744 OR145906 OR145905 OR145904 ZINC1577178 EBD3321288 SCHEMBL12015268 AC-12225 AN-24099 ANW-38294 CC-11223 LS-20219 CJ-25020 FCH1114362 KB-68939 2-Methoxy-1,1'-biphenyl ZINC01577178 MFCD00008367 C-31404 AI3-00236 TC-127039 ST50406419 AKOS015960814 1,1'-Biphenyl, methoxy- BRN 2045749 ACM292625979 86-26-0 2-Methoxy-1,1'-biphenyl # 3B1-008603 1,1'-Biphenyl, 2-methoxy- EINECS 201-659-9 26445-85-2 292625-97-9 4-06-00-04580 (Beilstein Handbook Reference) InChI=1/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
Microorganism:	Yes
IUPAC name	1-methoxy-2-phenylbenzene
SMILES	COC1=CC=CC=C1C2=CC=CC=C2
Inchi	InChI=1S/C13H12O/c1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3
Formula	C13H12O
PubChem ID	6835
Molweight	184.238
LogP	3.46
Atoms	26
Bonds	27
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	Benzenoids Ethers

mVOC Specific Details

Microorganisms emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Bacteria Mycobacterium Tuberculosis n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Syhre et al., 2008 Bacteria Stigmatella Aurantiaca DW4/3-1 n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Dickschat et al., 2005_5
Method	Kingdom Species Growth Medium Applied Method Verification Bacteria Mycobacterium Tuberculosis Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Bacteria Stigmatella Aurantiaca DW4/3-1 Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS

Methyl 4-methoxybenzoate

Mass-Spectra

Compound Details

Synonymous names	DDIZAANNODHTRB-UHFFFAOYSA-N methyl4-methoxybenzoate Methyl p-methoxybenzoate Methyl anisate METHYL 4-METHOXYBENZOATE 4-methoxy methylbenzoate METHYL PARA-ANISATE Methyl p-anisate methyl P-methoxy benzoate Methyl-p-anisate Methyl-p-Methoxy Benzoate p-Methoxybenzoic acid methyl ester ANISIC ACID METHYL ESTER 4-Methoxybenzoic acid methyl 4-(Methoxycarbonyl)anisole Methyl 4-Anisate AC1L1R4M Methyl ester of p-Methoxybenzoic acid 4-Methoxybenzoic acid methyl ester p-Anisic acid methyl ester KSC119E6R NSC7324 ACMC-209ajc ZINC87933 4-methoxy-benzoic acid methyl ester SCHEMBL231243 AS02499 ARONIS011593 RP22885 p-Anisic acid, methyl ester 2MFL7873W9 FEMA 2679 bmse010016 AN-9346 NSC 7324 ZB003141 DTXSID7047645 NSC-7324 OR011231 OR209324 SY003911 STK041805 AC-7084 CHEMBL1762668 SBB058204 LS-2900 M-5922 CHEBI:86903 UNII-2MFL7873W9 WLN: 1OVR DO1 SC-24120 KB-54413 AJ-10791 BR-46595 ST2413419 AK-46595 CJ-00703 Methyl p-anisate, 99% DSSTox_GSID_47645 ANW-17926 DSSTox_CID_27645 RARECHEM AL BF 0083 MFCD00008437 ZINC00087933 BDBM50340087 DSSTox_RID_82472 TR-003554 DB-012814 AM20050128 RTR-003554 ST45048310 AI3-00229 AKOS000501135 I01-8152 W-108443 BRN 2208571 Benzoic acid, p-methoxy-, methyl ester FT-0628647 FEMA No. 2679 LABOTEST-BB LT00782008 Tox21_302682 Methyl p-anisate, >=99%, FG F1335-0002 Benzoic acid, 4-methoxy-, methyl ester 121-98-2 MCULE-7764530900 Methyl p-anisate, >=99% (capillary GC) NCGC00256751-01 CAS-121-98-2 EINECS 204-513-2 MolPort-000-690-489 AQ-917/40232598 InChI=1/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H
Microorganism:	Yes
IUPAC name	methyl 4-methoxybenzoate
SMILES	COC1=CC=C(C=C1)C(=O)OC
Inchi	InChI=1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3
Formula	C9H10O3
PubChem ID	8499
Molweight	166.176
LogP	1.82
Atoms	22
Bonds	22
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	Benzenoids Esters Ethers

mVOC Specific Details

MS-Links

MS-MS Spectrum 134024 MS-MS Spectrum 134022 MS-MS Spectrum 47953 MS-MS Spectrum 47954 MS-MS Spectrum 134023 MS-MS Spectrum 47952

Microorganisms emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Bacteria Chondromyces Crocatus n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Schulz and Dickschat, 2007 Bacteria Chondromyces Crocatus Cm C2 n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Dickschat et al., 2005_6 Bacteria Chondromyces Crocatus Cm C5 n/a Dickschat et al., 2005_6 Bacteria Mycobacterium Tuberculosis n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Syhre et al., 2008 Fungi Piptoporus Betulinus na Sachsenwald near Hamburg Rösecke et al., 2000 Fungi Trametes Suaveolens na near Zachersmühle, Göppingen, southern Germany Rösecke et al., 2000 Fungi Lentinellus Cochleatus Rapior et al. 2002

Method

Kingdom Species Growth Medium Applied Method Verification Bacteria Chondromyces Crocatus Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Bacteria Chondromyces Crocatus Cm C2 Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Bacteria Chondromyces Crocatus Cm C5 Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Bacteria Mycobacterium Tuberculosis Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Fungi Piptoporus Betulinus na GC/MS No Fungi Trametes Suaveolens na GC/MS No Fungi Lentinellus Cochleatus hydro-destillation, solvent extraction, GC-MS no

Methyl Pyridine-3-carboxylate

Mass-Spectra

Compound Details

Synonymous names	Methylnicotinate 3-Carbomethoxypyridine METHYL NICOTINATE Methyl-nicotinate Nicometh YNBADRVTZLEFNH-UHFFFAOYSA-N Nikomet 3PyrCOOMe Methyl 3-pyridinecarboxylate niconacid methyl ester Methyl nicotinate, analytical standard Nicotinic acid methyl pellagra preventive factor methyl ester Heat spray m-(Methoxycarbonyl)pyridine niacin methyl ester Nicotinic acid methyl ester AC1Q5ZBZ methyl pyridine-3-carboxylate 3-(Methoxycarbonyl)pyridine 7B1AVU9DJN 3-(Carbomethoxy)pyridine AC1L1O4J ACMC-20aioj Nicotinic acid, methyl ester UNII-7B1AVU9DJN 3-Picolinic acid methyl ester 3-Picolinic acid methyl ester;Methyl nicotinate 3-Pyridinecarboxylic acid, methyl ester KSC274Q6R Methyl nicotinate (USAN) pyridine-3-carboxylic acid methyl ester ZINC1706 FC1289 PubChem11724 SCHEMBL24566 Methyl nicotinate, 99% Methyl nicotinate, European Pharmacopoeia (EP) Reference Standard N0086 CHEMBL379845 CM10959 LS20584 Methyl ester of pyridine-3-carboxylic acid NSC13126 3-Picolinic acid methyl ester D04991 HMS1775A18 BBL012574 CS-D1355 DTXSID7044471 GS-3032 HE030325 HE417717 Heat spray (TN) NSC403799 SBB040924 STK803258 M-5948 WLN: T6NJ CVO1 AB0007776 AB1000383 AC-22482 AJ-08072 AK-47410 AN-24267 ANW-75137 BR-47410 DSSTox_GSID_44471 LS-96585 NSC 13126 NSC-13126 SC-18077 ST2413502 TL8005930 BB_SC-6260 CHEBI:134761 DSSTox_CID_24471 DSSTox_RID_80253 Methyl nicotinate, >=99%, FG MFCD00006388 rarechem al bf 0185 ZINC00001706 AI3-19241 AM20061626 DB-031973 KB-236868 NSC-403799 ST45174806 TR-032937 AKOS000119439 Q-201381 BRN 0113951 FEMA No. 3709 93-60-7 Tox21_111702 Tox21_302038 CAS-93-60-7 MCULE-2161067131 NCGC00159479-02 NCGC00159479-03 NCGC00159479-05 NCGC00255708-01 EINECS 202-261-8 SR-01000944497 Tox21_111702_1 123574-61-8 MolPort-000-872-088 AC-907/25014170 SR-01000944497-1 Methyl nicotinate, puriss., >=99.0% (GC) 5-22-02-00059 (Beilstein Handbook Reference) InChI=1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H
Microorganism:	Yes
IUPAC name	methyl pyridine-3-carboxylate
SMILES	COC(=O)C1=CN=CC=C1
Inchi	InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
Formula	C7H7NO2
PubChem ID	7151
Molweight	137.138
LogP	0.76
Atoms	17
Bonds	17
H-bond Acceptor	2
H-bond Donor	0
Chemical Classification	Esters pyridines nitrogen compounds

mVOC Specific Details

MS-Links

MS-MS Spectrum 19489 MS-MS Spectrum 12815 MS-MS Spectrum 12817 MS-MS Spectrum 12816 MS-MS Spectrum 19487 MS-MS Spectrum 19488

Microorganisms emitting the compound	Kingdom Species Biological Function Origin/Habitat Reference Bacteria Mycobacterium Tuberculosis n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Syhre et al., 2008
Method	Kingdom Species Growth Medium Applied Method Verification Bacteria Mycobacterium Tuberculosis Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS

Methyl 2-phenylacetate

Mass-Spectra

Compound Details

Synonymous names	Methyl benzeneethanoate Methyl benzeneacetate Methyl phenylethanoate METHYL PHENYLACETATE CRZQGDNQQAALAY-UHFFFAOYSA-N Phenylacetic acid methyl Methyl benzene acetate Methyl phenylacetate, analytical standard Methyl alpha-toluate methyl phenyl acetate Phenylacetic Acid Methyl Ester alpha-phenylacetic acid methyl ester AC1Q5ZUJ Methyl 2-phenylacetate benzene acetic acid methyl ester Benzeneacetic acid, methyl ester phenyl acetic acid methyl ester Phenyl-acetic acid methyl ester Phenylacetic acid, methyl ester AC1L1P1D Methyl 2-phenyl acetate 2-Phenylacetic acid methyl ester SCHEMBL4675 Methyl alpha-toluate; Phenylacetic acid methyl ester KSC175C1T NSC9405 Methyl .alpha.-toluate CTK0H5119 D4PDC41X96 P0125 EBD50083 WLN: 1OV1R RP17360 ZINC388061 UNII-D4PDC41X96 BBL010506 DTXSID1044352 NSC-9405 NSC401667 OR034300 AK163377 SBB058223 STL146152 ZB011258 LS-2954 CHEMBL3189123 ACMC-2097v7 CJ-03094 SC-26761 ANW-14465 DSSTox_GSID_44352 AN-24576 AB1011175 KB-54814 MFCD00008453 DSSTox_CID_24352 ZINC00388061 BB_SC-7169 DSSTox_RID_80161 AI3-01971 RTR-000377 Acetic acid, phenyl-, methyl ester NSC-401667 NSC 401667 ST24047740 ST50824226 TR-000377 Methyl phenylacetate, ReagentPlus(R), >=99% I14-7331 AKOS000119976 FT-0653159 TRA-0184135 FEMA No. 2733 Tox21_300792 Methyl phenylacetate, >=98%, FCC, FG 101-41-7 Methyl phenylacetate, Vetec(TM) reagent grade, 98% MCULE-9593207528 NCGC00254696-01 NCGC00248170-01 EINECS 202-940-9 CAS-101-41-7 EC 202-940-9 MolPort-001-788-281 InChI=1/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H
Microorganism:	Yes
IUPAC name	methyl 2-phenylacetate
SMILES	COC(=O)CC1=CC=CC=C1
Inchi	InChI=1S/C9H10O2/c1-11-9(10)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3
Formula	C9H10O2
PubChem ID	7559
Molweight	150.177
LogP	1.76
Atoms	21
Bonds	21
H-bond Acceptor	1
H-bond Donor	0
Chemical Classification	benzenoids esters

mVOC Specific Details

MS-Links	MS-MS Spectrum 121204 MS-MS Spectrum 48157 MS-MS Spectrum 121205 MS-MS Spectrum 48158 MS-MS Spectrum 48156 MS-MS Spectrum 121203
1D-NMR-Links	1D NMR Spectrum 4020 1D NMR Spectrum 3763

Microorganisms emitting the compound

Kingdom Species Biological Function Origin/Habitat Reference Bacteria Mycobacterium Tuberculosis n/a Respiratory clinical isolates (Canterbury Health Laboratories, Christchurch, New Zealand) Syhre et al., 2008 Fungi Antrodia Camphorata Chiang et al. 2013 Fungi Antrodia Cinnamomea Chen et al. 2007 Fungi Gleophyllum Odoratum na Sachsenwald near Hamburg Rösecke et al., 2000 Fungi Gloeophyllum Odoratum Kahlos et al. 1994 Bacteria Salinispora Tropica CNB-440 na marine sediment Groenhagen et al., 2016

Method

Kingdom Species Growth Medium Applied Method Verification Bacteria Mycobacterium Tuberculosis Loewenstein-Jensen/Glycerol, sheep blood agar and BacT/Alerts MP Solid phase micro-extraction (SPME), GC/MS-MS Fungi Antrodia Camphorata no Fungi Antrodia Cinnamomea no Fungi Gleophyllum Odoratum na GC/MS No Fungi Gloeophyllum Odoratum no Bacteria Salinispora Tropica CNB-440 seawater-based A1 GC/MS