#METABOLOMICS WORKBENCH nancy_dewi_20220223_235825 DATATRACK_ID:3105 STUDY_ID:ST002102 ANALYSIS_ID:AN003436 PROJECT_ID:PR001331
VERSION             	1
CREATED_ON             	March 12, 2022, 3:54 pm
#PROJECT
PR:PROJECT_TITLE                 	Volatilomic compound identification in several Indonesian underutilized
PR:PROJECT_TITLE                 	Zingiberaceae spices using SPME-GC/MS
PR:PROJECT_TYPE                  	Research
PR:PROJECT_SUMMARY               	to identify compounds in Zingiberaceae spices grown in Indonesia using
PR:PROJECT_SUMMARY               	SPME-GC/MS
PR:INSTITUTE                     	IPB University
PR:DEPARTMENT                    	Departement of Food Science and Technology
PR:LABORATORY                    	Food Chemistry
PR:LAST_NAME                     	Yuliana
PR:FIRST_NAME                    	Nancy Dewi
PR:ADDRESS                       	Fakultas Teknologi Pertanian (FATETA) Institut Pertanian Bogor. Kampus IPB
PR:ADDRESS                       	Darmaga Jl. Lingkar Akademik, Jawa Barat 16680, Telp./faksimili : (0251) 8626725
PR:EMAIL                         	nancy_dewi@apps.ipb.ac.id
PR:PHONE                         	+6282236024900
PR:FUNDING_SOURCE                	Ministry of Research and Technology/National Research and Innovation Agency
PR:FUNDING_SOURCE                	through the scheme of World Class Research (WCR) Financial Year 2021 Number:
PR:FUNDING_SOURCE                	2355 /IT3.L1/PN/2021
PR:PUBLICATIONS                  	Food Chemistry:X
PR:CONTRIBUTORS                  	Fitra Tunnisa, Didah Nur Faridah, Ani Afriyanti, Dian Rosalina, Mohamad Ana
PR:CONTRIBUTORS                  	Syabana, Noviyan Darmawan, Nancy Dewi Yuliana
#STUDY
ST:STUDY_TITLE                   	Volatilomic compound identification in several Indonesian underutilized
ST:STUDY_TITLE                   	Zingiberaceae spices using SPME-GC/MS
ST:STUDY_SUMMARY                 	To identify compounds in 12 minor Zingiberaceae spices grown in Indonesia using
ST:STUDY_SUMMARY                 	SPME-GC/MS
ST:INSTITUTE                     	IPB University
ST:DEPARTMENT                    	Departement of Food Science and Technology
ST:LABORATORY                    	Food Chemistry
ST:LAST_NAME                     	Yuliana
ST:FIRST_NAME                    	Nancy Dewi
ST:ADDRESS                       	Fakultas Teknologi Pertanian (FATETA) Institut Pertanian Bogor. Kampus IPB
ST:ADDRESS                       	Darmaga Jl. Lingkar Akademik, Jawa Barat 16680, Telp./faksimili : (0251) 8626725
ST:EMAIL                         	nancy_dewi@apps.ipb.ac.id
ST:STUDY_TYPE                    	Research
ST:PHONE                         	+6282236024900
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Zingiberaceae
SU:TAXONOMY_ID                   	4642
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data
SUBJECT_SAMPLE_FACTORS           	-	AC U1	Species:Amomum compactum Sol. ex Maton	RAW_FILE_NAME=AC U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	AC U2	Species:Amomum compactum Sol. ex Maton	RAW_FILE_NAME=AC U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	AC U3	Species:Amomum compactum Sol. ex Maton	RAW_FILE_NAME=AC U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	AM U1	Species:Alpinia malaccensis (Burm.f.) Roscoe	RAW_FILE_NAME=AM U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	AM U2	Species:Alpinia malaccensis (Burm.f.) Roscoe	RAW_FILE_NAME=AM U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	AM U3	Species:Alpinia malaccensis (Burm.f.) Roscoe	RAW_FILE_NAME=AM U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	BR U1	Species:Boesenbergia rotunda L. Mansf.	RAW_FILE_NAME=BR U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	BR U2	Species:Boesenbergia rotunda L. Mansf.	RAW_FILE_NAME=BR U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	BR U3	Species:Boesenbergia rotunda L. Mansf.	RAW_FILE_NAME=BR U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	CA U1	Species:Curcuma aeruginosa Roxb	RAW_FILE_NAME=CA U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	CA U2	Species:Curcuma aeruginosa Roxb	RAW_FILE_NAME=CA U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	CA U3	Species:Curcuma aeruginosa Roxb	RAW_FILE_NAME=CA U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	CH U1	Species:Curcuma heyneana Val. & Zijp	RAW_FILE_NAME=CH U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	CH U2	Species:Curcuma heyneana Val. & Zijp	RAW_FILE_NAME=CH U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	CH U3	Species:Curcuma heyneana Val. & Zijp	RAW_FILE_NAME=CH U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	CP U1	Species:Curcuma purpurascens Blume	RAW_FILE_NAME=CP U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	CP U2	Species:Curcuma purpurascens Blume	RAW_FILE_NAME=CP U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	CP U3	Species:Curcuma purpurascens Blume	RAW_FILE_NAME=CP U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	CT U1	Species:Curcuma petiolata Roxb	RAW_FILE_NAME=CT U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	CT U2	Species:Curcuma petiolata Roxb	RAW_FILE_NAME=CT U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	CT U3	Species:Curcuma petiolata Roxb	RAW_FILE_NAME=CT U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	CZ U1	Species:Curcuma zedoria Roscoe	RAW_FILE_NAME=CZ U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	CZ U2	Species:Curcuma zedoria Roscoe	RAW_FILE_NAME=CZ U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	CZ U3	Species:Curcuma zedoria Roscoe	RAW_FILE_NAME=CZ U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZA U1	Species:Zingiber aromaticum Val.	RAW_FILE_NAME=ZA U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZA U2	Species:Zingiber aromaticum Val.	RAW_FILE_NAME=ZA U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZA U3	Species:Zingiber aromaticum Val.	RAW_FILE_NAME=ZA U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZC U1	Species:Zingiber purpureum Roscoe	RAW_FILE_NAME=ZC U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZC U2	Species:Zingiber purpureum Roscoe	RAW_FILE_NAME=ZC U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZC U3	Species:Zingiber purpureum Roscoe	RAW_FILE_NAME=ZC U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZO U1	Species:Zingiber ottensii Val.	RAW_FILE_NAME=ZO U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZO U2	Species:Zingiber ottensii Val.	RAW_FILE_NAME=ZO U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZO U3	Species:Zingiber ottensii Val.	RAW_FILE_NAME=ZO U3.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZZ U1	Species:Zingiber zerumpet L. Roscoe ex Sm.	RAW_FILE_NAME=ZZ U1.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZZ U2	Species:Zingiber zerumpet L. Roscoe ex Sm.	RAW_FILE_NAME=ZZ U2.qgd
SUBJECT_SAMPLE_FACTORS           	-	ZZ U3	Species:Zingiber zerumpet L. Roscoe ex Sm.	RAW_FILE_NAME=ZZ U3.qgd
#COLLECTION
CO:COLLECTION_SUMMARY            	Volatilomic compound using SPME-GC/MS from 12 minor Zingiberaceae spices
CO:SAMPLE_TYPE                   	Rhizome
CO:COLLECTION_METHOD             	The thawed spice samples
CO:COLLECTION_LOCATION           	Indonesia
CO:STORAGE_CONDITIONS            	-20℃
#TREATMENT
TR:TREATMENT_SUMMARY             	The twelve of spice samples were cut, sliced thinly into a uniform size, and put
TR:TREATMENT_SUMMARY             	in a headspace vial.
TR:TREATMENT_PROTOCOL_ID         	method of SPME/GC-MS
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	The samples was heated, and the SPME was then inserted into the headspace vial
SP:SAMPLEPREP_SUMMARY            	and was exposed to the sample without touching it, and then inject to GC-MS
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	Samples injected to GC-MS
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Shimadzu Nexis GC-2030
CH:COLUMN_NAME                   	Stabilwax column (60 m, 0.25 mm ID, film thickness 0.25 m
CH:FLOW_RATE                     	1 mL/min
CH:COLUMN_TEMPERATURE            	40- 250
CH:METHODS_FILENAME              	GC-MS Analysis
CH:SOLVENT_A                     	Helium
CH:INJECTION_TEMPERATURE         	80
CH:TIME_PROGRAM                  	40 minutes
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Shimadzu GCMS-QP2020 NX
MS:INSTRUMENT_TYPE               	Single quadrupole
MS:MS_TYPE                       	EI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	GCMSsolution
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Percent peak area (%)
MS_METABOLITE_DATA_START
Samples	ZC U1	ZC U2	ZC U3	ZA U1	ZA U2	ZA U3	AM U1	AM U2	AM U3	CP U1	CP U2	CP U3	AC U1	AC U2	AC U3	CA U1	CA U2	CA U3	BR U1	BR U2	BR U3	ZZ U1	ZZ U2	ZZ U3	CT U1	CT U2	CT U3	CZ U1	CZ U2	CZ U3	CH U1	CH U2	CH U3	ZO U1	ZO U2	ZO U3
Factors	Species:Zingiber purpureum Roscoe	Species:Zingiber purpureum Roscoe	Species:Zingiber purpureum Roscoe	Species:Zingiber aromaticum Val.	Species:Zingiber aromaticum Val.	Species:Zingiber aromaticum Val.	Species:Alpinia malaccensis (Burm.f.) Roscoe	Species:Alpinia malaccensis (Burm.f.) Roscoe	Species:Alpinia malaccensis (Burm.f.) Roscoe	Species:Curcuma purpurascens Blume	Species:Curcuma purpurascens Blume	Species:Curcuma purpurascens Blume	Species:Amomum compactum Sol. ex Maton	Species:Amomum compactum Sol. ex Maton	Species:Amomum compactum Sol. ex Maton	Species:Curcuma aeruginosa Roxb	Species:Curcuma aeruginosa Roxb	Species:Curcuma aeruginosa Roxb	Species:Boesenbergia rotunda L. Mansf.	Species:Boesenbergia rotunda L. Mansf.	Species:Boesenbergia rotunda L. Mansf.	Species:Zingiber zerumpet L. Roscoe ex Sm.	Species:Zingiber zerumpet L. Roscoe ex Sm.	Species:Zingiber zerumpet L. Roscoe ex Sm.	Species:Curcuma petiolata Roxb	Species:Curcuma petiolata Roxb	Species:Curcuma petiolata Roxb	Species:Curcuma zedoria Roscoe	Species:Curcuma zedoria Roscoe	Species:Curcuma zedoria Roscoe	Species:Curcuma heyneana Val. & Zijp	Species:Curcuma heyneana Val. & Zijp	Species:Curcuma heyneana Val. & Zijp	Species:Zingiber ottensii Val.	Species:Zingiber ottensii Val.	Species:Zingiber ottensii Val.
Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-	0	0	0	0.603031964	0.481831123	0.469420371	0	0	0	0	0	0	0	0	0	0	0	0	0.451880897	0.451892105	0.381187167	0.182021387	0.178875346	0.112447549	0.224192907	0.327577216	0.279579501	0.160983996	0.124127177	0.14200675	0	0.128187159	0	0	0	0
α-Pinene	2.46448252	2.735150965	2.711015136	5.93084379	5.038169915	6.333570018	11.31097296	11.53813566	10.3057997	5.332196099	5.532141187	4.106169521	3.335303428	1.356397566	2.745088219	2.737398916	2.021686846	1.758509806	1.426946678	1.435790894	1.389866008	2.809454716	3.051820026	2.442763219	1.112255213	1.924130517	1.378578409	0.865063636	0.768472124	0.819201549	3.506253977	6.296680665	3.746934465	3.999421851	3.265728899	3.664473688
α-Phellandrene	1.109235929	1.25104341	1.072971681	0.044915762	0.172574723	0.172549496	11.03512502	7.660831584	9.286668686	1.15193829	1.529197617	0.871176337	0.143470729	0.124802975	0.247196124	0.24511362	0.181992375	0.115354321	0	0	0	0.665223129	0.950811419	1.588581006	0.039070479	0.080186466	0.052705434	0	0	0	0	1.869635724	0.855611481	0.823867188	0.76674341	1.008048158
Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene	0	0	0	0	0	0.065033408	0.067158827	0.060369584	0.080708578	0	0	0	0.173666134	0.050899448	0.19288506	0	0.062904099	0.297667799	0.06033023	0.056684826	0.0469118	0.094986105	0.073448058	0.04208152	0	0	0	0	0	0	0	0	0	0	0	0
Camphene	0.076253805	0.058366859	0.076624676	19.96981599	17.72460712	14.83908678	0.86387839	0.89993269	1.15864608	2.212279221	3.362736512	1.765413831	0.409029553	0.128761859	0.443116836	5.364350446	0.159130386	0.683835302	7.801182044	8.013248018	6.797673999	6.498779545	5.323132166	2.662788911	6.067634351	8.755533112	7.470644749	3.60807122	3.084400488	3.125451253	1.768652956	2.794081037	2.895406022	0.345051144	0.267249345	0.319944821
β-Pinene	4.873013547	5.371269981	5.098579511	0.198131808	0.19189438	0.325489777	16.16843605	17.7983055	13.35016561	10.46730983	11.2986042	7.126892739	2.975529668	5.614490878	5.547966026	3.787169434	2.929800974	3.193433841	0.021663263	0.030028173	0.039718946	0.397152721	0.700070466	0.643911956	1.339743288	7.300410153	5.05935776	0	0	0	9.290943865	14.74155945	8.088326176	12.55729572	11.59843115	12.15853977
β-Phellandrene	35.84447768	30.06449606	40.03770141	0	0.034888227	0	0.441118996	0.536187106	0.321054846	3.019290621	0.161132114	0.249229925	1.110004399	0.94745348	1.349922998	0.789290456	0.345274801	1.208632844	0.02280275	0.051318483	0.014364225	0	0.391739228	2.426119371	0	0.155069522	0.058505086	0	0	0	0.570622237	0.764056367	0.385928673	28.00360339	27.10031395	27.01164161
3-Carene	0.009941914	0	0	0.743134673	2.779510626	4.256081244	0.066376441	0.101142455	0.084955783	0	0	0	0.612533455	0.068853575	0.637450659	0.022508873	0	0	0	0.017167339	0	4.220528971	5.676431753	8.091587051	0	0	0	0	0	0	0	0	0.075479712	0.070493277	0.059118378	0.075587339
(+)-3-Carene	0	0	0	1.495075929	0.480891346	3.99228972	0	0	0	0.094710586	0.160700144	0.0734197	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.063078119	0	0.130984156	0.019382395	0.013241238	0.020637672
β-Myrcene	3.219586154	2.890742317	2.953182231	2.057772951	1.468102577	1.809357129	1.879649734	3.222041823	1.940168528	2.160339103	2.238316437	1.480686722	0	0	1.642459194	1.018102753	0.664803625	0.661474395	1.093548996	1.18072888	1.25635403	1.929990467	1.4906615	1.936998706	0.91978639	1.208498	0.707273418	0.434130646	0.504798399	0.455521073	1.583363624	1.119411593	1.742617878	1.918129255	2.629250476	2.094865465
(+)-4-Carene	5.779880983	7.519733535	5.290347352	0.183980359	0.151253892	0.478623153	0.180084638	0.12259575	0.192198896	0	0.099357823	0.029930978	0.126773642	0.044305614	0.247511674	0.142727047	0.1109895	0.132089296	0.099604852	0.128608953	0.101829289	0.265992883	0.606932605	1.437755495	0	0.286714553	0.168157658	0	0	0	0	0.070705877	0.048207884	2.061214866	3.027326867	2.621018378
D-Limonene	0.882794351	0.631067803	0.694564335	4.529151115	3.659902083	5.850456737	5.732421663	5.15407709	6.164538306	5.249979775	3.170000623	4.157479365	9.531250359	4.196594254	7.189907882	2.014619319	1.489409529	2.459845409	3.102769925	3.270802039	2.427489737	2.647675488	1.58612111	2.529193438	2.306669575	1.661954002	1.180436819	0.23933463	0.286033794	0.201257905	3.645394463	5.320396636	3.22068166	0.930834451	1.533808048	0.896221477
Eucalyptol	0.231402854	0.374705447	0.249499082	5.383471635	4.391237064	4.781893771	19.00565055	13.80906996	18.95036486	20.00086259	32.23943301	36.32998459	34.90308958	54.47021848	36.75398534	31.83998499	30.69123134	27.30889659	8.42084857	9.078115957	7.333760929	4.897576646	5.503442631	4.700677823	1.598521474	2.949483764	1.885295007	0.597464809	0.538066554	0.471454219	38.59947147	30.54852416	32.06867901	3.279061983	3.712627894	2.132264435
trans β-Ocimene	0	0	0	0.42208495	0.304027821	0.017391532	1.745076444	1.250310459	2.399899375	0.089904231	0	0	0.035375227	0.018143433	0.02293961	0.091160651	0.039929496	0.047325557	5.341599533	5.84215918	3.682714566	0	0	0	0	0	0	0.180970782	0.102556529	0.069367273	0	0.051757877	0	0.150246124	0.141346161	0.170907003
γ-Terpinene	12.16800377	14.27453377	9.832392531	0.140849481	0.106079357	0.219514854	0.291745245	0.172724394	0.287315059	0.095246623	0.252171648	0.14434854	0.674011632	1.612472656	0.160644074	0.464720578	0.474776025	0.274906643	0.504225729	0.325008627	0.233274011	1.082808488	2.148395166	3.244957081	0.050380186	0.133247169	0	0	0	0	0.124766196	0.196966821	0.09144614	5.726378155	5.785500486	7.058476787
β-Ocimene	0	0	0.120726446	0.090645854	0	0	0	0	0	0.112824376	0.061068047	0.062846731	0.016294804	0.127367451	0.018187291	0.146546016	0.10843084	0	40.87164475	41.96390924	43.36833737	0.052042555	0	0	0	0.062689496	0	0	0	0	0.152609109	0.345491514	0.078588681	0	0	0
1,3,6-Octatriene, 3,7-dimethyl-, (Z)-	0.126491175	0.115424607	0	0	0	0	2.206391665	1.549549945	2.286635104	0	0.043052683	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.212314029	0	0	0	0	1.498652574	1.355145761	1.659996254
o-Cymene	3.603922922	4.637932002	2.366539717	0.553013351	0.2785877	1.765986581	4.716352373	10.11249787	9.318735209	0.521433601	0.970523568	0.590965651	2.786061658	4.390977383	8.363357892	0.162661725	0.182293665	0.038121942	0.268539077	0.328992013	0.200995784	2.62366282	3.051824602	2.748610974	0	0.088615196	0	0	0	0	0.527173184	0.762252084	0.90870805	1.375485619	1.978119802	1.501221569
Cyclohexene, 1-methyl-4-(1-methylethylidene)-	0	0	0	0	0	0	0.284863583	0.252286692	0.305374316	0	0	0	0.668475432	0.151658698	0.403326899	0	0.18742745	0.622429909	0.442313016	0.430398618	0.371802818	0.283627833	0	0	0.138955177	0	0	0	0	0	0	0	0	0	0	0
2-Heptanol	0	0	0	0	0	0	0	0	0	0.269096778	0.602199186	0.428303047	0	0	0	0	0	0	0	0	0	0	0	0	0.304573269	0.603153795	0.490055528	0	0	0	0.436385254	0.791964253	0.963456805	0	0	0
2-Nonanone	0	0	0	0	0	0	0	0	0	1.099157516	0.750069516	0.657748458	0.031805435	0.044746438	0.05994382	0.388857862	0.934115625	0.529067022	0	0	0	0	0	0	0.63441935	0	0.798263344	0	0	0	0.550599121	1.376742731	2.003138893	0.011971971	0.032454666	0.028556786
Fenchone	0	0	0	0	0	0	4.210189513	4.296489548	4.229091561	0	0	0	6.237368803	5.774178317	7.041249527	0	7.13602014	10.86633276	0	0	0	0.139264406	0.05811237	0.056074457	0	0	0	0	0	0	0	0	0	0	0	0
2-Octanol	0	0	0	0	0	0	0	0	0	0.12421343	0.177695143	0.132526565	0	0	0	0.025638473	0.044588132	0.032283	0	0	0	0	0	0	0.108141932	0.259830426	0	0	0	0	0.109518261	0.251224646	0.308925779	0	0	0
Thujone	0	0	0	0	0	0	0	0	0	0	0.036100675	0	0	0	0	0.04467647	0.050337175	0.057225667	0	0	0	0	0	0	0	0.066681964	0.036908142	0	0	0	0.024764841	0.031058364	0.040747329	0.04611267	0.076491098	0.045003145
alpha.-Cubebene	0	0	0	0	0	0	0.03827616	0	0.028931098	0.255012385	0.322940162	0.272833579	0.165617685	0	0	0	0	0.429776349	0	0	0	0	0	0	0.041622909	0	0	0	0	0	0.145043329	0.259583404	0.426941178	0	0	0
2-Nonanol, acetate	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.073490178	0	0	0	0	0
5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol	0	0	0	0	0	0	0	0	0	0	0	0	0.263365491	0.384380539	0.231094984	0	0.475036814	0.356634854	0	0	0	0.027283237	0.262413066	0.215227334	0	0	0	0	0	0	0	0	0	0	0	0.162823428
gamma.-Muurolene	0.032586309	0.013888672	0.011949933	0	0	0	0.380493908	0.151551103	0.274276081	0.531307008	0.264204712	0.399454805	0.02368979	0	0	0.172899862	0.212678851	0.434938051	0	0	0	0.021035432	0	0	0.399545985	0.339748656	0.31400347	0	0.07086906	0.057808839	0.12279906	0.134221121	0.24243634	0.094375202	0.116382229	0.143602774
Copaene	0	0	0	0	0	0	0	0	0	0	0.044720156	0.050719141	0.487781022	0	0	0.03538774	0.049652439	0.034427063	0	0	0	0.12507384	0.117881296	0.103742188	0.111411792	0.112872397	0.095885083	0	0	0	0	0	0	0.094547503	0.125432246	0.156815491
2-Decanone	0	0	0	0	0	0	0	0	0	0.045248002	0.036272573	0.036564481	0	0	0	0.04023323	0.081301891	0.057925648	0	0	0	0	0	0	0	0.077533501	0	0	0	0	0	0.068041108	0.075886962	0	0	0
Hexadecane	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	55.6	61.93	63.75	0	0	0	0	0	0
(+)-2-Bornanone	0	0	0	1.858027646	1.844258854	1.553322218	0.512310345	0.608004134	0.567659479	0	3.161298478	0	0.447262805	0.361151718	0.491334884	6.389408404	7.917215412	7.873192238	6.355203699	5.641843151	5.838388548	1.386429765	0.404137965	0.630802261	12.24617006	15.01288809	14.248171	2.347293825	1.611536095	1.472342396	6.77673094	3.635939154	0	0	0	0
(-)-Aristolene	0	0	0	0	0	0	0	0	0	0.844212168	0.916140462	0.868575699	0	0	0	0.047412027	0	0	0	0	0	0	0	0	0.307815422	0.275149585	0.246450949	0	0.22117681	0.198179487	0	0	0	0	0	0
Linalool	0	0	0	11.07747829	9.461778369	11.00499439	0.172972992	0.18857832	0.184169335	2.237364061	2.500978732	1.857956351	1.113773446	0.889766498	1.302958507	0.129406296	0.337921512	0.203039729	0.72135411	0.525510156	0.417280467	1.028461341	3.521484995	2.732941204	0.10864757	0.291168454	0.150855124	2.895809911	1.473746616	1.623701815	2.737221236	3.842674701	4.474085179	0.0950482	0.164955365	0.119067615
α-Guaiene	0.020756315	0	0	0	0	0	0	0	0	1.967203685	1.919614798	3.306096392	0.017981825	0.074886554	0.346923495	0.109418892	0.156244751	0.154811792	0	0	0	0	0	0	3.006002323	2.544011292	2.342124564	0.216276206	0.266807748	0.240013387	0.079167679	0	0.107508479	0.03691468	0	0.078308885
Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,7.alpha.,8a.beta.)]-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.208457408	0.215828164	0.212514572	0.331227366	0.404394725	0.383767186	0.108236229	0.115786448	0.129479524	0	0	0
4-Isopropyl-1-methylcyclohex-2-enol	0.566583179	0.254870058	0.437059985	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.114289362	0.04353967	0	0	0	0	0	0	0	0	0	0.0757414	0.191763388	0.168665634
Pinocarvone	0	0	0	0	0	0	0	0	0	0	0	0	0	0.130323059	0.231388038	0.053959641	0	0.0936467	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.021215773	0.042660831	0.02476635
(1R,2R,4R)-2,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol	0	0	0	0	0	0	0.028303286	0.032192365	0.027219569	0	0	0	0.025097601	0.01693713	0.022881942	0	0.020931757	0.035312312	0	0	0	0.022270765	0	0	0	0	0	0	0	0	0	0	0	0	0	0
gamma.-Elemene	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.292663059	0	0	0	0	0	0	0	0	0	0.033528719	0	0	0	0	0.060793402	0.088771384	0.047732549	0	0.011007974	0.018849435
Bornyl acetate	0.036844107	0.011002919	0	1.232596145	0.952742217	1.238189824	0	0	0	0	0.16284643	0.027632376	0	0	0	0.047068818	0.043274968	0.136580277	0	0	0	0.070774179	0.906657177	0.471676101	0	0	0	1.693884617	1.701347575	1.646648532	0	0.026017375	0.029499476	0.12808055	0.284098369	0.269695808
Isobornyl acetate	0	0	0	0.073558557	0	0	0	0	0	0.037782267	0	0.060873138	0	0	0	0	0	0	0	0	0	0.043990881	0	0	0	0	0	0	0	0	0.122564638	0.096516888	0.168685964	0	0	0
Fenchol	0	0	0	0	0	0	0.207356684	0.23671492	0.21946662	0	0	0	0.12035966	0.099377497	0.144956529	0	0.122815712	0.223702608	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
trans-.alpha.-Bergamotene	0.173764924	0.057306199	0.055503221	0	0	0	0.848283307	0.567686867	0.644725951	0	0	0	0.009306594	0	0	0	0	0	0.060887494	0.04241599	0.045712991	0.071028449	0.736939098	0.710245313	0	0	0	0.03959688	0.056374932	0.056279953	0	0	0	0	0	0
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-	0	0	0	0	0	0.0170832	0.235019407	0.111060626	0.218082286	0	0	0	0	0	0	0.057549532	0	0	0	0	0	0.055405261	0.035736274	0.023522762	0.136306308	0.144349023	0.134576984	0	0	0	1.095339607	0	0.026334225	0	0	0
Caryophyllene	0.079885769	0.029321853	0.040301655	2.132480744	2.312126311	2.583724248	0.237957739	0.166335184	0.240965473	5.200361285	1.988311847	2.760773637	0.334237402	0	0	1.858313277	3.121883438	2.581507145	0	0	0	5.630642411	4.932167969	4.210530041	1.089351277	1.442110411	1.288749012	0	0	0	2.743113087	3.381811488	3.54017865	1.222577286	1.574533954	2.05181417
Terpinen-4-ol	16.99627453	17.6145759	13.22007553	0.187119261	0.182229985	0.218013798	0.478297133	0.45491898	0.396792758	0	0.494161474	0.516672795	0.138092191	0.146361623	0.161661754	0.32194242	0.87418442	0.038776896	0.236182168	0.175386325	0.181532968	0.527775885	4.109727962	1.612545487	0	0.404677003	0	0	0	0	0.73586169	0.636176396	0.667421791	0.115073109	0.285788288	0
.alpha.-Muurolene	0	0	0	0	0	0	0	0	0	0	0	0.024908587	0	0	0	0	0	0	0	0	0	0	0	0	0.104502835	0.092322627	0.088438559	0.172495614	0.479998161	0.423916725	0	0	0	0	0	0
2-Decanol	0	0	0	0	0	0	0	0	0	0.044004869	0.043017922	0.040627284	0	0	0	0	0.037997453	0.039172597	0	0	0	0	0	0	0	0	0	0	0	0	0	0.056886666	0.098637936	0	0	0
Alloaromadendrene	0	0	0	0	0	0	0	0	0	0.100474205	0.095278269	0	0.037169331	0	0	0.040596566	0.053709977	0.068950247	0	0	0	0	0	0	0	0	0	0	0	0	0	0.10202607	0.152101494	0	0	0
beta.-Guaiene	0	0	0	0	0	0	0	0	0	0.384417438	0.143348632	0	0	0	0	0.746793544	0	0	0	0	0	0	0	0	0	0.11569588	0	0	0	0	0	0	0	0.20882717	0.240566559	0.328114051
trans-p-Mentha-2,8-dienol	0	0	0	0	0	0	0	0	0	0	0	0	0.034579734	0.057382709	0.06570262	0	0.070916439	0.101394863	0	0	0	0	0	0	0	0	0	0	0	0	0.02776979	0.025034956	0.026558297	0	0	0
isoledene	0	0	0	0	0	0	0.057792607	0	0.045822799	1.100887885	0.255172125	0.354099635	0	0	0	1.635585865	0.062346136	0.239775201	0	0	0	0	0	0	0.342384716	0.177095433	0.180519573	0	0	0	0	0.059509444	0.069453595	0	0	0
alpha.-Campholenal	0	0	0	0.023433618	0.065580983	0.039513476	0	0	0	0.156494574	0.105059915	0.160019785	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.095511565	0.141282392	0	0	0
(E)-.beta.-Famesene	1.139713792	0.435207776	0.344024043	0	0	0	0.029525146	0	0	0	0	0	0	0	0	0.642067983	0.370091719	0.439350044	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Isoborneol	0	0	0	0	0	0	0	0	0	0	1.439922209	1.28234541	0	0	0	1.248347052	3.031763461	1.842032014	0.040528022	0.032155952	0.020409096	0	0	0	3.944056662	4.7351855	4.324657273	0	0	0	1.818166629	1.646835212	1.907231765	0	0	0
Humulene	0	0	0	12.50434418	13.56995293	16.73081248	0.276023229	0.22708631	0.29122907	1.708407962	0	0	0.064240797	0	0.028124681	0	0	0.043403112	0	0	0	35.54341873	30.44536758	26.88968621	0	0	0	0	0	0	0	0	0	8.133108247	11.56586881	14.85964186
4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene	0	0	0	0	0	0	0	0	0	0	0	0	0.493799099	0.033805252	0.132512909	0	0	0	0	0	0	0	0	0	0.683692089	0.569645795	0.527692561	0	0	0	0.131998146	0.131497967	0.210479453	0	0	0
Neral	0	0	0	0	0	0	0.055345938	0.042633036	0.022899726	0	0	0	0	0	0	0	0	0	0.077372851	0.109059096	0.100183243	0	0	0	0	0	0	0	0	0	0	0	0	0	0.009694129	0.0143924
Naphthalene, 2,3,4,4a,5,6-hexahydro-1,4a-dimethyl-7-(1-methylethyl)-	0	0	0	0	0	0	0	0	0	0	0	0	1.026362737	0.107929124	0	0	0	0	0	0	0	0.074174661	0.059626347	0.039750222	0.316091039	0.222306439	0.21943029	0	0	0	0	0	0	0	0	0
α-Terpineol	0.403917842	0.363198752	0.246495138	0.099438235	0.107461289	0.127464804	0.659560288	0.480843263	0.44090111	0.290094175	0.275609956	0.370764361	0.119833763	0.704351706	0.662157824	0.354493596	0.838299949	1.121685926	0.170474241	0.106936964	0.10478144	0.113522737	0.176016901	0.093327339	0.100206516	0.137491633	0.095757939	0	0	0	0.592215573	0.500914024	0.517002837	0.206181604	0.339255488	0.372153592
endo-Borneol	0.018245286	0.011815527	0.012285619	0.859363876	1.013959109	0.651664392	0.074281235	0.04311707	0.05145288	0.464176776	0.501984629	0.504578911	0.026867809	0.026121017	0.04492186	0.396701141	0.5772647	0.928339511	0.105594108	0.08288037	0.078835479	0.179850683	0.76646949	0.442169541	1.146703558	1.379867229	1.221728796	0.401997511	0.305370156	0.330389279	0.776392297	0.608369109	0.483157887	0.075702245	0.102435988	0.10361021
Germacrene D	0	0	0	0	0	0	0.125251592	0.056172865	0.075674679	1.239856076	0	0	0.027807757	0	0	3.061224369	3.818205627	6.914733804	0	0	0	0	0	0	0	0.048222366	7.066929035	0	0.034681676	0	0	0	0.251001216	0	0.033629743	0.045166123
Dodecanal	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
2-Tridecanol	0	0	0	0	0	0	0	0	0	0.127622543	0.181736544	0.182386296	0.027807757	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.078359987	0.206127458	0.372804773	0	0	0
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)]-	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.341822848	1.323588248	1.301156139	0.053554952	0.064788459	0.068249341	0	0	0.217539293	0	0	0
β-Bisabolene	0.073650385	0.028469041	0.022247158	0	0	0	0.067470337	0.02556305	0.04879641	0	0	0	0.134313622	0.014069713	0.083311663	0	0.017388059	0.12856983	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-	0	0	0	0	0	0	0.219994859	0.09430457	0.15489337	0	0	0	1.026362737	0.107929124	0	0	0	0	0	0	0	0	0	0	1.695195188	0	0	0	0	0	0.225854351	0.282060927	0.444897481	0	0	0
Selina-3,7(11)-diene	0	0	0	0	0	0	0	0	0	0	0	0.025697949	0	0	0	0.026617112	0.064444959	0.062138881	0	0	0	0	0	0	0.129186625	0	0.10496674	0	0	0	0	0.023865934	0.022035336	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name
Tricyclo[2.2.1.0(2,6)]heptane, 1,7,7-trimethyl-
α-Pinene
α-Phellandrene
Bicyclo[2.2.1]heptane, 7,7-dimethyl-2-methylene
Camphene
β-Pinene
β-Phellandrene
3-Carene
(+)-3-Carene
β-Myrcene
(+)-4-Carene
D-Limonene
Eucalyptol
trans β-Ocimene
γ-Terpinene
β-Ocimene
1,3,6-Octatriene, 3,7-dimethyl-, (Z)-
o-Cymene
Cyclohexene, 1-methyl-4-(1-methylethylidene)-
2-Heptanol
2-Nonanone
Fenchone
2-Octanol
Thujone
alpha.-Cubebene
2-Nonanol, acetate
5-Isopropyl-2-methylbicyclo[3.1.0]hexan-2-ol
gamma.-Muurolene
Copaene
2-Decanone
Hexadecane
(+)-2-Bornanone
(-)-Aristolene
Linalool
α-Guaiene
Azulene, 1,2,3,5,6,7,8,8a-octahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1.alpha.,7.alpha.,8a.beta.)]-
4-Isopropyl-1-methylcyclohex-2-enol
Pinocarvone
(1R,2R,4R)-2,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
gamma.-Elemene
Bornyl acetate
Isobornyl acetate
Fenchol
trans-.alpha.-Bergamotene
Cyclohexane, 1-ethenyl-1-methyl-2,4-bis(1-methylethenyl)-, [1S-(1.alpha.,2.beta.,4.beta.)]-
Caryophyllene
Terpinen-4-ol
.alpha.-Muurolene
2-Decanol
Alloaromadendrene
beta.-Guaiene
trans-p-Mentha-2,8-dienol
isoledene
alpha.-Campholenal
(E)-.beta.-Famesene
Isoborneol
Humulene
4a,8-Dimethyl-2-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene
Neral
Naphthalene, 2,3,4,4a,5,6-hexahydro-1,4a-dimethyl-7-(1-methylethyl)-
α-Terpineol
endo-Borneol
Germacrene D
Dodecanal
2-Tridecanol
Naphthalene, 1,2,3,5,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, [1R-(1.alpha.,7.beta.,8a.alpha.)]-
β-Bisabolene
Naphthalene, 1,2,3,5,6,8a-hexahydro-4,7-dimethyl-1-(1-methylethyl)-, (1S-cis)-
Selina-3,7(11)-diene
METABOLITES_END
#END