#METABOLOMICS WORKBENCH WanshengChen_20230716_231058 DATATRACK_ID:4165 STUDY_ID:ST002795 ANALYSIS_ID:AN004547 PROJECT_ID:PR001743
VERSION             	1
CREATED_ON             	July 26, 2023, 7:25 am
#PROJECT
PR:PROJECT_TITLE                 	Functional divergence of CYP76AKs shapes the chemodiversity of abietane-type
PR:PROJECT_TITLE                 	diterpenoids in genus Salvia
PR:PROJECT_SUMMARY               	The genus Salvia L. (Lamiaceae) comprises myriad distinct medicinal herbs, with
PR:PROJECT_SUMMARY               	terpenoids as one of their major active chemical groups. Abietane-type
PR:PROJECT_SUMMARY               	diterpenoids (ATDs), such as tanshinones and carnosic acids, are specific to
PR:PROJECT_SUMMARY               	Salvia and exhibit taxonomic chemical diversity among lineages. To elucidate how
PR:PROJECT_SUMMARY               	ATD chemical diversity evolved, we carried out large-scale metabolic and
PR:PROJECT_SUMMARY               	phylogenetic analyses of 71 Salvia species, combined with enzyme function,
PR:PROJECT_SUMMARY               	ancestral sequence and chemical trait reconstruction, and comparative genomics
PR:PROJECT_SUMMARY               	experiments. This integrated approach showed that the lineage-wide ATD
PR:PROJECT_SUMMARY               	diversities in Salvia were induced by differences in the oxidation of the
PR:PROJECT_SUMMARY               	terpenoid skeleton at C-20, which was caused by the functional divergence of the
PR:PROJECT_SUMMARY               	cytochrome P450 subfamily CYP76AK. These findings present a unique pattern of
PR:PROJECT_SUMMARY               	chemical diversity in plants that was shaped by the loss of enzyme activity and
PR:PROJECT_SUMMARY               	associated catalytic pathways.
PR:INSTITUTE                     	Shanghai University of Traditional Chinese Medicine
PR:LAST_NAME                     	Chen
PR:FIRST_NAME                    	Wansheng
PR:ADDRESS                       	NO. 1200 Cailun Road
PR:EMAIL                         	chenwansheng@shutcm.edu.cn
PR:PHONE                         	(021)51322405
#STUDY
ST:STUDY_TITLE                   	Functional divergence of CYP76AKs shapes the chemodiversity of abietane-type
ST:STUDY_TITLE                   	diterpenoids in genus Salvia
ST:STUDY_SUMMARY                 	The genus Salvia L. (Lamiaceae) comprises myriad distinct medicinal herbs, with
ST:STUDY_SUMMARY                 	terpenoids as one of their major active chemical groups. Abietane-type
ST:STUDY_SUMMARY                 	diterpenoids (ATDs), such as tanshinones and carnosic acids, are specific to
ST:STUDY_SUMMARY                 	Salvia and exhibit taxonomic chemical diversity among lineages. To elucidate how
ST:STUDY_SUMMARY                 	ATD chemical diversity evolved, we carried out large-scale metabolic and
ST:STUDY_SUMMARY                 	phylogenetic analyses of 71 Salvia species, combined with enzyme function,
ST:STUDY_SUMMARY                 	ancestral sequence and chemical trait reconstruction, and comparative genomics
ST:STUDY_SUMMARY                 	experiments. This integrated approach showed that the lineage-wide ATD
ST:STUDY_SUMMARY                 	diversities in Salvia were induced by differences in the oxidation of the
ST:STUDY_SUMMARY                 	terpenoid skeleton at C-20, which was caused by the functional divergence of the
ST:STUDY_SUMMARY                 	cytochrome P450 subfamily CYP76AK. These findings present a unique pattern of
ST:STUDY_SUMMARY                 	chemical diversity in plants that was shaped by the loss of enzyme activity and
ST:STUDY_SUMMARY                 	associated catalytic pathways.
ST:INSTITUTE                     	Shanghai University of Traditional Chinese Medicine
ST:LAST_NAME                     	Chen
ST:FIRST_NAME                    	Wansheng
ST:ADDRESS                       	NO. 1200 Cailun Road
ST:EMAIL                         	chenwansheng@shutcm.edu.cn
ST:PHONE                         	02151322405
#SUBJECT
SU:SUBJECT_TYPE                  	Plant
SU:SUBJECT_SPECIES               	Salvia
#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           	-	Salvia-abrotanoides	Taxon:Salvia abrotanoides	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-abrotanoides-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-adenophora	Taxon:Salvia adenophora	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-adenophora-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-aerea	Taxon:Salvia aerea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-aerea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-amplexicaulis	Taxon:Salvia amplexicaulis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-amplexicaulis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-apiana	Taxon:Salvia apiana	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-apiana-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-arborescens	Taxon:Salvia arborescens	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-arborescens-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-argentea	Taxon:Salvia argentea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-argentea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-azurea	Taxon:Salvia azurea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-azurea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-bifidocalyx	Taxon:Salvia bifidocalyx	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-bifidocalyx-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-biserrata	Taxon:Salvia biserrata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-biserrata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-bowleyana-var-subbipinnata	Taxon:Salvia bowleyana var subbipinnata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-bowleyana-var-subbipinnata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-bulleyana	Taxon:Salvia bulleyana	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-bulleyana-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-candidissima	Taxon:Salvia candidissima	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-candidissima-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-canescens-var-daghestanica	Taxon:Salvia canescens var daghestanica	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-canescens-var-daghestanica-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-castanea	Taxon:Salvia castanea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-castanea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-castanea-f-tomentosa	Taxon:Salvia castanea f tomentosa	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-castanea-f-tomentosa-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-caudata	Taxon:Salvia caudata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-caudata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-cavaleriei	Taxon:Salvia cavaleriei	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-cavaleriei-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-chinensis	Taxon:Salvia chinensis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-chinensis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-cinnabarina	Taxon:Salvia cinnabarina	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-cinnabarina-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-circinnata	Taxon:Salvia circinnata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-circinnata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-coccinea-Summer-Jewel-Pink	Taxon:Salvia coccinea Summer Jewel Pink	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-coccinea-Summer-Jewel-Pink-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-coerulea	Taxon:Salvia coerulea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-coerulea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-columbariae	Taxon:Salvia columbariae	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-columbariae-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-cynica	Taxon:Salvia cynica	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-cynica-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-deserta	Taxon:Salvia deserta	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-deserta-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-digitaloides	Taxon:Salvia digitaloides	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-digitaloides-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-elegans	Taxon:Salvia elegans	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-elegans-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-farinacea-Fairy-Queen	Taxon:Salvia farinacea Fairy Queen	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-farinacea-Fairy-Queen-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-flava-var-megalantha	Taxon:Salvia flava var megalantha	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-flava-var-megalantha-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-hispanica	Taxon:Salvia hispanica	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-hispanica-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-iodantha	Taxon:Salvia iodantha	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-iodantha-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-jurisicii	Taxon:Salvia jurisicii	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-jurisicii-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-karwinskii	Taxon:Salvia karwinskii	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-karwinskii-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-leucantha	Taxon:Salvia leucantha	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-leucantha-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-lyrata	Taxon:Salvia lyrata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-lyrata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-madrensis	Taxon:Salvia madrensis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-madrensis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-mexicana	Taxon:Salvia mexicana	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-mexicana-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-miltiorrhiza	Taxon:Salvia miltiorrhiza	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-miltiorrhiza-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-miniata	Taxon:Salvia miniata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-miniata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-Mystic-Spires-Blue	Taxon:Salvia Mystic Spires Blue	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-Mystic-Spires-Blue-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-namaensis	Taxon:Salvia namaensis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-namaensis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-nutans	Taxon:Salvia nutans	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-nutans-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-officinalis	Taxon:Salvia officinalis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-officinalis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-officinalis-subsp-lavandulifolia	Taxon:Salvia officinalis subsp lavandulifolia	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-officinalis-subsp-lavandulifolia-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-pachyphylla	Taxon:Salvia pachyphylla	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-pachyphylla-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-plebeia	Taxon:Salvia plebeia	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-plebeia-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-pratensis	Taxon:Salvia pratensis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-pratensis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-prionitis	Taxon:Salvia prionitis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-prionitis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-przewalskii	Taxon:Salvia przewalskii	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-przewalskii-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-recognita	Taxon:Salvia recognita	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-recognita-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-roborowskii	Taxon:Salvia roborowskii	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-roborowskii-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-roemeriana	Taxon:Salvia roemeriana	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-roemeriana-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-roscida	Taxon:Salvia roscida	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-roscida-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-rosmarinus	Taxon:Salvia rosmarinus	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-rosmarinus-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-rypara	Taxon:Salvia rypara	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-rypara-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-sclarea	Taxon:Salvia sclarea	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-sclarea-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-sclarea-var-turkestanica-Vatican-Pink	Taxon:Salvia sclarea var turkestanica Vatican Pink	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-sclarea-var-turkestanica-Vatican-Pink-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-semiatrata	Taxon:Salvia semiatrata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-semiatrata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-splendens	Taxon:Salvia splendens	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-splendens-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-subpalmatinervis	Taxon:Salvia subpalmatinervis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-subpalmatinervis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-tiliifolia	Taxon:Salvia tiliifolia	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-tiliifolia-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-tricuspis	Taxon:Salvia tricuspis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-tricuspis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-trijuga	Taxon:Salvia trijuga	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-trijuga-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-tubifera	Taxon:Salvia tubifera	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-tubifera-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-uliginosa	Taxon:Salvia uliginosa	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-uliginosa-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-urica	Taxon:Salvia urica	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-urica-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-verticillata	Taxon:Salvia verticillata	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-verticillata-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-viridis	Taxon:Salvia viridis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-viridis-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-wagneriana	Taxon:Salvia wagneriana	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-wagneriana-1/2/3.mzML
SUBJECT_SAMPLE_FACTORS           	-	Salvia-yunnanensis	Taxon:Salvia yunnanensis	RAW_FILE_NAME=POS/NEG-Leaf/Root-Salvia-yunnanensis-1/2/3.mzML
#COLLECTION
CO:COLLECTION_SUMMARY            	Samples were collected from live mature plants and separated into root and leaf
CO:COLLECTION_SUMMARY            	samples, with 3 biological replicates. Then samples were frozen in liquid
CO:COLLECTION_SUMMARY            	nitrogen. The 2 parts of each plant were crushed into homogeneous powders
CO:COLLECTION_SUMMARY            	respectively. In total, 71 species from three major distribution centers for
CO:COLLECTION_SUMMARY            	this genus representing 8 out of the 11 recognized subclades of Salvia were
CO:COLLECTION_SUMMARY            	sampled. To obtain sufficient materials for both chemical analyses, samples were
CO:COLLECTION_SUMMARY            	collected at the vegetative or flowering stages.
CO:SAMPLE_TYPE                   	Plant
#TREATMENT
TR:TREATMENT_SUMMARY             	No treatment, just species difference. In total, 71 species from three major
TR:TREATMENT_SUMMARY             	distribution centers for this genus representing 8 out of the 11 recognized
TR:TREATMENT_SUMMARY             	subclades of Salvia were sampled.
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	All samples were ground into a fine powder, and 10 mg prepared powder was
SP:SAMPLEPREP_SUMMARY            	extracted with 1 mL of 70% methanol (v/v) containing warfarin (5 μg/mL) as the
SP:SAMPLEPREP_SUMMARY            	internal reference for 1 h in an ultrasonic bath (53 kHz, 350 W) at 4 °C. After
SP:SAMPLEPREP_SUMMARY            	centrifuging at 12,000 g at 4 °C for 30 min, the supernatant was used for
SP:SAMPLEPREP_SUMMARY            	UHPLC-QTOF-MS analysis.
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_TYPE           	Reversed phase
CH:INSTRUMENT_NAME               	Waters Acquity
CH:COLUMN_NAME                   	Waters ACQUITY UPLC HSS T3 (100 x 2.1mm,1.8um)
CH:SOLVENT_A                     	100% water; 0.1% formic acid
CH:SOLVENT_B                     	100% acetonitrile; 0.1% formic acid
CH:FLOW_GRADIENT                 	The elution gradients were 98–80% A over 0–7 min, 80–78% A over 7–11
CH:FLOW_GRADIENT                 	min, 78–40% A over 11–20 min, 40–35% A over 20–25 min, 25–28 min at
CH:FLOW_GRADIENT                 	35% A, 35–5% A over 28–30 min, 30–33 min at 5% A, and final
CH:FLOW_GRADIENT                 	re-equilibration at 98% A for 5 min.
CH:FLOW_RATE                     	0.40 mL/min
CH:COLUMN_TEMPERATURE            	40 °C
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:INSTRUMENT_NAME               	Waters Xevo-G2-XS
MS:INSTRUMENT_TYPE               	QTOF
MS:MS_TYPE                       	ESI
MS:ION_MODE                      	UNSPECIFIED
MS:MS_COMMENTS                   	MS-DIAL v4.60 software. The data in the results table represent the average
MS:MS_COMMENTS                   	values for roots and leaves. Positive and negative ion-mode data were combined
MS:MS_COMMENTS                   	in the results table
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS	Normalized peak height
MS_METABOLITE_DATA_START
Samples	Salvia-abrotanoides	Salvia-adenophora	Salvia-aerea	Salvia-amplexicaulis	Salvia-apiana	Salvia-arborescens	Salvia-argentea	Salvia-azurea	Salvia-bifidocalyx	Salvia-biserrata	Salvia-bowleyana-var-subbipinnata	Salvia-bulleyana	Salvia-candidissima	Salvia-canescens-var-daghestanica	Salvia-castanea	Salvia-castanea-f-tomentosa	Salvia-caudata	Salvia-cavaleriei	Salvia-chinensis	Salvia-cinnabarina	Salvia-circinnata	Salvia-coccinea-Summer-Jewel-Pink	Salvia-coerulea	Salvia-columbariae	Salvia-cynica	Salvia-deserta	Salvia-digitaloides	Salvia-elegans	Salvia-farinacea-Fairy-Queen	Salvia-flava-var-megalantha	Salvia-hispanica	Salvia-iodantha	Salvia-jurisicii	Salvia-karwinskii	Salvia-leucantha	Salvia-lyrata	Salvia-madrensis	Salvia-mexicana	Salvia-miltiorrhiza	Salvia-miniata	Salvia-Mystic-Spires-Blue	Salvia-namaensis	Salvia-nutans	Salvia-officinalis	Salvia-officinalis-subsp-lavandulifolia	Salvia-pachyphylla	Salvia-plebeia	Salvia-pratensis	Salvia-prionitis	Salvia-przewalskii	Salvia-recognita	Salvia-roborowskii	Salvia-roemeriana	Salvia-roscida	Salvia-rosmarinus	Salvia-rypara	Salvia-sclarea	Salvia-sclarea-var-turkestanica-Vatican-Pink	Salvia-semiatrata	Salvia-splendens	Salvia-subpalmatinervis	Salvia-tiliifolia	Salvia-tricuspis	Salvia-trijuga	Salvia-tubifera	Salvia-uliginosa	Salvia-urica	Salvia-verticillata	Salvia-viridis	Salvia-wagneriana	Salvia-yunnanensis
Factors	Taxon:Salvia abrotanoides	Taxon:Salvia adenophora	Taxon:Salvia aerea	Taxon:Salvia amplexicaulis	Taxon:Salvia apiana	Taxon:Salvia arborescens	Taxon:Salvia argentea	Taxon:Salvia azurea	Taxon:Salvia bifidocalyx	Taxon:Salvia biserrata	Taxon:Salvia bowleyana var subbipinnata	Taxon:Salvia bulleyana	Taxon:Salvia candidissima	Taxon:Salvia canescens var daghestanica	Taxon:Salvia castanea	Taxon:Salvia castanea f tomentosa	Taxon:Salvia caudata	Taxon:Salvia cavaleriei	Taxon:Salvia chinensis	Taxon:Salvia cinnabarina	Taxon:Salvia circinnata	Taxon:Salvia coccinea Summer Jewel Pink	Taxon:Salvia coerulea	Taxon:Salvia columbariae	Taxon:Salvia cynica	Taxon:Salvia deserta	Taxon:Salvia digitaloides	Taxon:Salvia elegans	Taxon:Salvia farinacea Fairy Queen	Taxon:Salvia flava var megalantha	Taxon:Salvia hispanica	Taxon:Salvia iodantha	Taxon:Salvia jurisicii	Taxon:Salvia karwinskii	Taxon:Salvia leucantha	Taxon:Salvia lyrata	Taxon:Salvia madrensis	Taxon:Salvia mexicana	Taxon:Salvia miltiorrhiza	Taxon:Salvia miniata	Taxon:Salvia Mystic Spires Blue	Taxon:Salvia namaensis	Taxon:Salvia nutans	Taxon:Salvia officinalis	Taxon:Salvia officinalis subsp lavandulifolia	Taxon:Salvia pachyphylla	Taxon:Salvia plebeia	Taxon:Salvia pratensis	Taxon:Salvia prionitis	Taxon:Salvia przewalskii	Taxon:Salvia recognita	Taxon:Salvia roborowskii	Taxon:Salvia roemeriana	Taxon:Salvia roscida	Taxon:Salvia rosmarinus	Taxon:Salvia rypara	Taxon:Salvia sclarea	Taxon:Salvia sclarea var turkestanica Vatican Pink	Taxon:Salvia semiatrata	Taxon:Salvia splendens	Taxon:Salvia subpalmatinervis	Taxon:Salvia tiliifolia	Taxon:Salvia tricuspis	Taxon:Salvia trijuga	Taxon:Salvia tubifera	Taxon:Salvia uliginosa	Taxon:Salvia urica	Taxon:Salvia verticillata	Taxon:Salvia viridis	Taxon:Salvia wagneriana	Taxon:Salvia yunnanensis
7, 20-Dihydroxyabietaquinone	0.000460571	0	0	0.011487434	0.000775326	0.002453978	0.008296009	0	0	0	0	0	0	0.357855467	0	0	0.000607444	0	0	0.00147706	0	0	0	0	0	0.155198467	0	0.008030812	0	0	0	0	0	0	0	0	0.005422842	0	0.02302854	0	0	0	0	0	0	0.012025717	0	0	0	0.001494764	0	0	0.029264403	0.000428322	0.4280625	0.00312491	0	0	0	0	0	0	0	0.003006496	0	0	0	0	0.00041975	0	0.002707402
16, 20-Dihydroxyabietaquinone	0.137790372	0	0	0	0	0	0	0	0	0	0	0	0	0	0.007329578	0.002557053	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.034447593	0	0	0	0	0	0	0	0.001505347	0	0	0.009385114	0	0	0	0	0.172237965	0	0	0	0	0	0	0	0	0.02087887	0	0	0	0	0	0	0.002064825
7-Keto, 20-hydroxyabietaquinone	0	0	0	0.023827943	0	0	0	0	0	0	0	0	0	0	0.001486893	0.000480694	0	0	0	0	0	0	0	0	0.001222124	0	0	0	0	0	0	0	0	0	0	0	0	0	0.03655131	0	0	0	0	0	0	0.008063606	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.003599087	0	0	0	0	0	0	0.005980282
11, 20-Dihydroxysugiol	0	0	0	0	0	0	0	0.00063588	0	0	0.000771048	0.006668873	0	0	0	0.003236704	0	0	0.00562542	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.000313424	0	0.1461516	0	0.021358853	0	0	0	0	0	0	0	0	0	0.004867942	0	0	0.000785172	0.032352213	0	0	0	0	0	0	0.001846151	0	0	0	0.02655882	0	0.002049688	0	0.001436849	0	0	0
20-Hydroxyabietaquinone	0.144502574	0	0	0.113299723	0.002008258	0	0	0	0	0	0	0	0	0.1727625	0	0	0.000548485	0	0	0.000504759	0	0	0	0	0	0	0	0.002347507	0	0	0	0	0	0.002225187	0	0	0.195082767	0.000539976	0.072251287	0	0	0	0	0	0	0.034518273	0	0	0	0	0	0	0.123655133	0	0.343846033	0.011184069	0	0	0.001287554	0	0	0	0	0.001378778	0	0.000408233	0	0	0	0	0
Miltirone	0.27713	0.000352483	0.000915033	0.009555911	0.150598533	0.000852136	0.00779077	0.000422551	0.001779253	0.000537154	0.001491634	0.002518636	0.027852283	0.927700467	0.066612353	0.007714379	0.001327735	0.002118642	0.001904857	0.014763693	0.000601624	0.000410322	0.000663305	0.001513806	0.009317359	0.001875681	0.007506455	0.055035843	0.000383585	0.001708767	0.000799169	0.00082047	0.001018138	0.000556277	0.000997772	0.001129996	0.051859883	0.000761094	0.763382533	0.000873931	0.000974331	0.005067314	0.00084064	0.001121669	0.003090087	1.500633	0.000726009	0.001587862	0.001037808	0.034034664	0.001168564	0.00490341	0.208135333	0.001071588	1.436273	0.262793133	0.001496517	0.004083827	0.000526158	0.000461725	0.003423728	0.000742154	0.000642759	0.028863467	0.004740545	0.005482431	0.000958324	0.000778029	0.003548152	0.000295663	0.048525433
Cryptotanshinone	6.09702	0.000342082	0.04866985	0.000541708	1.674201667	0.000261477	0.000313429	0.000981192	0.030008327	0.00064193	0.01694729	0.06894989	0.002063362	0.000972716	3.228672333	1.580839667	0.00029622	0.015220309	0.044812483	0.000647006	0.000510178	0.000284197	0.000194715	0.635433167	0.1797594	0.004171921	0.095863577	0.001043353	0.000713967	0.029882837	0.00107576	0.000341898	0.000496933	0.000361013	0.005700314	0.000720096	0.00029462	0.000246928	12.19404	0.000297708	0.001284803	0.000297065	0.001038104	0.000439101	0.002606548	3.663967667	0.058743323	0.001734835	0.004310268	3.66942	0.000515929	0.366152367	0.001553664	0.001871133	4.599041667	0.000417489	0.000528841	0.000215047	0.001330825	0.002847198	0.074761987	0.000638431	0.037634147	9.093597	0.000599245	0.000403229	0.000327313	0.001051368	0.002491399	0.000151442	1.708186667
Tanshinone IIA	0	0.000187826	0.004545017	0.000101985	0.002698303	7.28E-05	0.000235538	0.000116193	0.008427031	0.000461867	0.003172663	0.039783173	8.32E-05	8.18E-05	2.170210333	1.618103	0.000152079	0.000926237	0.004008878	0.000145763	0.000130848	0.000128784	0.000116371	0.00178871	0.024495007	0.000633917	0.056217687	7.01E-05	8.75E-05	0	0.000180795	0.000144124	3.61E-05	0.000108275	0.000841445	0.000129685	0.000100668	0.000177641	2.812086333	0.000112147	0.000621313	0.000128138	0.00020758	0.000229646	0.000160764	0.007932244	0.00047475	0.00029535	0.002359623	2.275599	6.96E-05	0.015862533	0.000248753	0.000439733	0.006375422	0.000253131	0.000292407	8.37E-05	0.001375527	0.000299444	0.004751821	0.000212436	0.001709611	1.205178	0.000222545	0.000196024	0.000181708	0.000209372	0.000319705	5.51E-05	1.494597667
1, 2-Dihydrotanshinquinone	0	0.001787957	0.003971345	0.002204286	0.001848602	0.001761036	0.0019674	0.000964878	0.005158675	0.001815213	0.01643651	0.026701513	0.001506499	0.001525158	1.2778792	1.059557233	0.001939914	0.02334983	0.004755801	0.002182559	0.001138475	0.002118445	0.001425937	0.002130374	0.012601295	0.002351538	0.008467983	0.001381167	0.001771902	0.012601295	0.001916754	0.002015148	0.001596711	0.001570007	0.001990002	0.001832559	0.001724844	0.002227719	2.064407333	0.000898176	0.002190413	0.002059166	0.000528585	0.002526056	0.001706343	0.001816214	0.002372384	0.002223465	0.004205901	1.627624333	0.001900238	0.036435333	0.002566232	0.002088403	0.001734052	0.001804387	0.001795387	0.001875492	0.00340332	0.001827084	0.00772287	0.001820277	0.007317047	0.575122067	0.001834216	0.002527533	0.002234195	0.001251646	0.002164305	0.001837475	1.677089333
Dihydrotanshinone I	0	0.000662466	0.003880692	0	0	0	0.000818232	0	0.006932652	0.001251668	0.015323887	0.002378823	0.001025705	0.000506036	0.02489094	0.045855773	0.001143935	0.003977689	0.001457894	0.000326404	0	0	0.000858793	0.000464847	0.05693132	0.00120325	0.04797549	0.000339153	0.000943976	0	0.001307646	0	0	0	0	0	0.000671585	0.000470723	0.224565333	0.000870693	0	0	0.001248136	0	0.000552214	0.00040791	0.011376406	0.001032624	0.001102468	0.1677514	0.001055701	0.081807103	0.0010768	0.000455378	0.001291769	0	0.000509653	0	0.000600018	0.000531531	0.016884941	0	0.009702377	0.226388667	0	0.0003782	0.000497672	0	0.000362154	0	0.077555543
Methylenetanshinquinone	0	7.99E-05	0.002460077	9.57E-05	0.000154856	8.18E-05	0.000178885	0.000176487	0.004734735	8.72E-05	0.010521233	0.006062652	4.13E-05	0.000136405	0.278298	0.206658833	6.18E-05	0.017929177	0.003465711	0.000100875	9.56E-05	0.000105256	6.65E-05	5.35E-05	0.024293757	0.000607584	0.016244337	5.72E-05	8.97E-05	0.003303057	0.000167103	0.000197601	0.000177753	5.48E-05	0.000573507	0.000341077	0.000133827	0.000217111	1.179172333	0.000142105	0.000108993	0.00010154	0.000199062	0.000209117	0.000181267	0.00028093	0.02034667	0.000316699	0.000492765	0.5731262	0.000165345	0.2214883	0.000254047	0.000287576	0.000172913	7.78E-05	0.000122272	0.000101584	9.79E-05	0.000333783	0.013340232	9.82E-05	0.029110675	1.412258333	0.000130314	0.000142181	0.000139863	0.000139847	0.0002369	6.41E-05	0.218210467
Tanshinone I	0	4.49E-05	6.40E-05	6.79E-05	5.33E-05	5.97E-05	0.000110811	4.34E-05	6.99E-05	7.50E-05	4.68E-05	5.57E-05	6.75E-05	3.47E-05	0.100772303	0.147949133	5.53E-05	6.37E-05	5.66E-05	8.73E-05	5.65E-05	5.74E-05	2.46E-05	4.60E-05	0.000171721	0.00012314	7.30E-05	6.19E-05	5.81E-05	6.32E-05	2.96E-05	2.92E-05	3.17E-05	4.82E-05	6.02E-05	3.33E-05	5.07E-05	5.09E-05	0.343404067	5.32E-05	3.45E-05	5.55E-05	5.10E-05	0.000118801	5.03E-05	6.37E-05	9.27E-05	0.000115969	6.90E-05	0.440760533	6.97E-05	6.60E-05	4.50E-05	6.96E-05	8.47E-05	3.84E-05	0.000105888	8.55E-05	5.98E-05	7.03E-05	6.85E-05	4.36E-05	2.67E-05	0.270636033	8.20E-05	0.000105999	6.65E-05	6.61E-05	8.25E-05	4.96E-05	0.212144333
Przewaquinone C	0	1.97E-05	0.000183638	0.000160023	3.37E-05	5.75E-05	7.26E-05	4.27E-05	0.000129027	3.35E-05	0.000307166	7.16E-05	3.45E-05	3.53E-05	0.00821246	0.010407187	5.44E-05	9.89E-05	0.000202347	3.71E-05	5.40E-05	7.29E-05	2.47E-05	2.16E-05	0.000371084	0	0.000165408	3.77E-05	3.96E-05	0.000371084	9.45E-05	4.10E-05	3.11E-05	7.81E-05	2.30E-05	3.20E-05	0.000180078	6.25E-05	0.081085257	5.64E-05	4.81E-05	5.72E-05	4.47E-05	0.000134917	6.60E-05	0.000030998	9.86E-05	1.02E-05	5.50E-05	0.03419812	3.83E-05	0.000340336	7.03E-05	4.37E-05	8.03E-05	2.30E-05	2.02E-05	2.90E-05	6.68E-05	6.18E-05	0.000162451	4.32E-05	8.13E-05	0.023218397	2.90E-05	6.97E-05	4.18E-05	3.18E-05	7.77E-05	4.10E-05	0.011751859
7-Keto-royleanone	0.074077299	0.004428568	0.001973396	1.649977667	0.112913167	0.006738266	2.304575333	0.01936633	0.000635347	0.005856476	0.012322513	0.011306578	1.022985033	1.701462667	0.009109699	0.015115883	0.005336709	0.006582364	0.006554685	0.2376447	0.002806694	0.003766117	0.003433551	0	0.00417816	14.24200667	0.003743288	0.070136863	0.001394005	0	0.007627713	0.00468035	1.544016	0.028019053	0.0029696	0.037656997	0.198964167	0.003842872	0.024692433	0.002614416	0.002845324	0.006236638	2.221534333	0.381217767	0.041407237	1.196264	0.004637089	2.309857333	0.00987174	0.008401527	0.015266369	0.00919945	0.141999333	0.011186097	13.75136667	0.576884167	0.336730667	0.832274067	0.252516133	0.013736286	0.005324443	0.002845378	0.003348468	0.024520887	0.002337839	0.020916087	0.006840791	0.014023251	0.153268133	0.004798712	0.01515916
Royleanone	0.0245	0.00179875	0	0	0.04265644	0	0	0	0	0	0.003145998	0.002623874	0.279865233	1.955414	0	0.002005214	0	0.000945158	0	0.082531493	0	0	0	0	0	1.781177333	0	0	0	0	0	0	0.760216533	0	0	0.015601168	0	0	0.02321008	0	0	0	0.7886495	0.103348187	0.006291648	0.411124033	0	0.878971767	0	0	0.006464557	0	0	0	1.556734333	0.097596543	0	0	0.062834907	0	0	0	0	0.024167307	0	0	0	0	0.058538453	0	0.1598673
11-Hydroxysugiol	0.027	0.005954137	0.000452461	1.355116667	0.131502033	0.009612562	3.416695	0.004415729	0.001606878	0.066193453	0.002256429	0.009806272	2.360400333	0	0.01701094	0.007495285	0.009866966	0.000834094	0.002793447	0.517190067	0.070873283	0.000507127	0.002057344	0.010566286	0.013804923	8.390743667	0.007135115	0.233791267	0	0	0.00534534	0.000573972	1.823742667	0.045241677	0.004468832	0.558502267	2.349686667	0.013218493	0	0.00606888	0.001800085	0	4.593801667	0.808507633	0.1692281	2.709680333	0.001348285	2.695908333	0.002068431	0.028210673	0.08184808	0.008540705	0.083052467	0.004713337	7.315577333	0.203867733	0.1159738	0.308587867	0.610557433	0.128636517	0.004272438	0.004458262	0.004631605	0	0.003632696	0.03364299	0.025759547	0.006957834	0.1883643	0.004697193	0.011777927
7-Hydroxyroyleanone	0	0	0	0.815469033	0.044796303	0.007822047	0.536874367	0.003755519	0	0.001853222	0.001911028	0.003827557	0.514542667	0.046366927	0.003748102	0.003830429	0	0.000901101	0.001622917	0.1773375	0	0.001090642	0	0	0.001037577	3.900001	0.002438709	0.059776513	0.001363187	0	0.000827616	0	0.422570267	0.008451472	0.0006904	0.020903303	0.1216194	0.000714932	0.021520007	0.000484748	0	0.000454675	0.641921667	0.3190257	0.015449473	0.8896918	0.000397123	0.810106633	0.000853858	0.005983235	0.005843002	0.000991442	0.0712237	0.003767352	6.950563667	0.695436133	0.020339643	0.046981943	0.3270896	0.005837511	0	0.001744254	0.000530329	0.01104151	0.000960046	0.004485176	0.00105607	0.001698277	0.1716001	0	0.02394041
6-Hydroxyroyleanone	0	0	0	0.287128733	0	0	0.9783761	0	0	0	0	0.001444996	0.210578133	0.012061867	0	0	0	0	0	0	0	0	0	0	0	1.382324667	0	0	0	0	0	0	0.125970667	0	0	0	0.008274091	0	0.000538561	0	0	0	0.100110957	0.276291533	0.015192447	0.0371507	0	0.310152367	0	0	0.005475284	0	0.08487305	0.001300657	0.156137967	0.016147803	0.312468	0.804232333	0.009431007	0	0	0	0	0.000678547	0	0	0	0	0.006215224	0	0.002923875
6-Keto-11-hydroxysugiol	0	0	0	0.126659567	0.00789014	0.001834522	0.299914467	0.005072637	0	0	0.00161209	0.001298702	0.089699447	0.142593867	0.000376411	0.002330933	0	0.001327399	0.001097597	0.03860341	0	0	0	0	0	3.669075	0.000597372	0.013964757	0	0	0	0	0.09000634	0.008258084	0	0.007359527	0.007878707	0.000465538	0.00685913	0	0	0	0.127045867	0.1496607	0.005121529	0.083274037	0.00048337	0.171223333	0.000648847	0.001133725	0.001671958	0	0.04083076	0.002088291	7.955321667	0.088341057	0.05211077	0.311098233	0.055172103	0.001545542	0	0	0	0.007998207	0	0.005412257	0.00049712	0.000848168	0.06024569	0	0.003885457
7, 11-Dihydroxyferruginol	0	0	0	0.04695143	0.136297733	0	0.004474968	0	0	0	0	0	0.034973877	8.780003667	0.002112746	0	0.005151348	0	0	0.018839267	0	0	0.001699882	0.00074661	0.001130826	0.095859217	0	0.020159726	0	0	0	0	0.010253518	0.001362939	0	0	8.898685333	0.0040331	0.08255111	0.000587814	0	0	0.004287163	0	0.024098133	0.610447467	0	0	0	0.003355699	0	0	0.075983617	0.000331223	0.077632647	0.036181157	0	0.002623015	0.008889027	0	0	0	0.001085694	0.054548923	0	0.003167688	0	0	0	0	0.005709977
11, 14-Dihydroxysugiol	0	0.004752811	0.000469854	0.08165507	0.021529483	0	0.064715353	0.000395435	0	0.033178557	0.001492805	0.00470039	0.041463823	0.059724227	0.004693564	0.003410987	0.003638992	0.000951509	0.012830682	0.1601659	0.011777049	0	0.001086601	0.014644702	0	0.995982	0.01084321	0.020066	0	0	0	0.002161813	0.173323867	0.014819593	0.001656648	3.431352333	0.220615733	0.002969547	0.001588848	0.00295418	0.013371197	0.008111343	0.108466123	3.636680667	0.574228433	0.053188657	0.001149183	1.679136667	0.009453157	0.006744172	0.1734931	0.001109087	0.46719	0.000484654	0.08003717	0.263093767	0.030742517	0.085332693	3.279163	0.003985542	0.007161293	0.008027479	0.000551599	0.008291515	0.000489735	0.05907629	0.02414611	0.001186007	0.103391203	0.018232097	0.003356157
11-Hydroxyferruginol	0	0	0	0	0.112881447	0.001145821	0.002019479	0	0	0.002337633	0	0.000980876	0.00319939	0	0.009202749	0	0.000622966	0	0	0.107669793	0.001208511	0	0	0.00083719	0.001224713	0	0	0.026077696	0	0	0	0	0	0.01092786	0	0.170003737	0.040743867	0.002915881	0.002918483	0	0	0	0.000873299	0.192914833	0.057248937	0.08682194	0	0	0	0.000873205	0.01549005	0.004343791	0.023406687	0	0	0.060934657	0.004723541	0.024301077	0.04740681	0.000812239	0.001889255	0	0	0.0041346	0	0.006043071	0.001106942	0	0	0.001433174	0
20-Keto-2, 11-dihydroxyferruginol	0	0	0	0.09615085	0	0	0	0	0	0	0	0	0.051468573	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.10385154	0	0	0	0	0	0	0	0	0	0.03183825	0	0	0.07695557	0	0.263091933	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
20-Keto-11-hydroxysugiol	0	0	0	0	0	0.00421976	0	0	0	0	0	0	0.00319321	0	0	0	0.003769406	0	0	0.00915853	0	0	0	0	0	0	0	0.027863637	0	0	0.0004557	0	0	0	0	0	0.625877433	0	0	0	0	0.000726928	0.00277286	0	0	0	0	0	0	0	0	0	0.019850073	0	0	0.040032863	0	0	0	0.003339653	0	0	0	0	0	0.001241917	0	0	0	0	0
20-Keto-7-hydroxyferruginol	0	0	0	0.385514667	0.06485421	0	0.009060986	0	0	0.03949272	0	0.003679281	0.013798473	0.123853533	0	0.001216573	0	0	0	0.170409267	0.007992808	0	0	0.005810736	0	4.615916667	0	0.059850747	0	0	0	0	0.754731633	0.053932503	0.001197439	7.093578667	0.7285544	0.000440705	0	0	0	0	0.240615067	1.547417667	0.321444567	0.349403733	0	8.229904667	0	0	0.2162868	0	0.994334533	0	0.771145033	0.2031961	0.00660703	0.011832607	1.605181333	0	0	0.003051618	0	0.002205858	0	0.2852095	0.002859355	0.00086662	0.058908423	0.029327973	0
20-Keto-6-hydroxyferruginol	0	0	0	0.012863517	0	0	0	0	0	0	0	0	0.007418316	0.004335008	0	0	0	0	0	0.00585916	0	0	0	0	0	0.397108	0	0.001963643	0	0	0	0	0.032036353	0	0	0.151495033	0	0	0	0	0	0	0.028552673	0.344085767	0.053348423	0.006661037	0	0.082983883	0	0	0.021724457	0	0.051183923	0	0.102476997	0.005984737	0.001248727	0.004180506	0	0	0	0	0	0	0	0.005740212	0	0	0.003482099	0	0
20-Keto-7-acetyferruginol	0	0	0	0.459391967	0.000314349	0	0.014864917	0	0	0.018533203	0	0.00342062	0	0.132571067	0	0	0	0	0	0.427929233	0	0	0	0	0	4.056761667	0	0.2262175	0	0	0.000563144	0	1.516156	0.000414566	0	0.850348667	0.2428503	0	0	0	0	0	1.375802333	2.019881	0.212192	0	0	1.392196	0	0	0.1346823	0	1.351657333	0	0	0	0.001696251	0.001690609	0	0	0	0	0	0	0	0	0	0	0	0	0
7-Hydroxy-20-carboxyabietaquinone	0.3	0	0	0	0.305814723	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.343556295	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.302969669		0.258614581	0.263678173	0.422789345	0	0	0	0	0	0	0.044763959	0	0.921571652	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
7-Hydroxyisocarnosol	1.5	0	0	0	0.78497835	0	0	0	0	0	0	0	0	0.000511546	0	0	0	0	0	0	0	0	0	0.773729523	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.114014705	0.003366755	0.48094447	0.622518222	3.566237291	0	0	0	0	0	0	0.063208118	0	3.082331697	0	0	0	0		0	0	0	0	0	0	0	0	0	0	0
6-Hydroxycarnosol	0.15	0	0	0	0.280679509	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.339429369	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.301658978	0	0.176776744	0.213761806	1.25914522	0	0	0	0	0	0	0	0	0.739939104	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
7-Keto-carnosic acid	0	0	0	0	0.067664247	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.057933719	0	0	0.001296547	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.019494692	0.012756027	0.073567855	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
7-Methoxycarnosol	0	0	0	0	0.064245804	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.040398442	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.303649475	0	0.06279189	0.097367475	0.579666466	0	0	0	0	0	0	0.015176412	0	0.863805979	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
6-Methoxycarnosol	0	0	0	0	0.277433614	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.176368564	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.996440053	0	0.278790176	0.441285729	2.078268409	0	0	0	0	0	0	0.065190809	0	3.291071653	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Carnosol	0.4	0	0	0	3.42233777	0	0	0	0	0	0	0	0	0.00135821	0	0	0	0	0	0	0	0	0	2.823525429	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	2.475579421	0.001684299	1.425902903	2.678153117	5.048676491	0	0	0	0	0	0	0.161981404	0	5.139779727	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Carnosic acid	0.016	0	0	0	2.852789005	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	1.523425698	0	0	0	0	0	0	0	0	0	0	0	0.000588342	0	0	0.00016017	0	0	0.030059656	0	0.01997393	0.141936172	4.786601245	0	0	0	0	0	0	0.062924016	0	5.814021746	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
Methyl carnosate	0	0	0	0	0.180079818	0	0	0	0	0	0	0	0	0.001787504	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0.00202826	0	0	0	0	0	0	0	0	0.249930039	0.013091379	1.674043655	2.635421038	3.414957444	0	0	0	0	0	0	0	0	0.816369414	0	0	0	0	0	0	0	0.002785167	0	0	0	0	0	0	0	0
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	Retention time	m/z	Adduct type	Molecular formula	PPM
7, 20-Dihydroxyabietaquinone	17.1	331.1903	[M-H]-	C20H28O4	-1.5
16, 20-Dihydroxyabietaquinone	19.09	331.19	[M-H]-	C20H28O4	-2.4
7-Keto, 20-hydroxyabietaquinone	19.88	329.175	[M-H]-	C20H26O4	-1.2
11, 20-Dihydroxysugiol	20.45	331.19	[M-H]-	C20H28O4	0
20-Hydroxyabietaquinone	21.7	315.1953	[M-H]-	C20H28O3	-0.3
Miltirone	25.89	283.1698	[M+H]+	C19H22O2	0
Cryptotanshinone	21.84	297.1494	[M+H]+	C19H20O3	1.7
Tanshinone IIA	24.84	295.1337	[M+H]+	C19H18O3	0
1, 2-Dihydrotanshinquinone	22.88	279.1026	[M+H]+	C18H12O2	0
Dihydrotanshinone I	19.88	279.1025	[M+H]+	C18H14O3	0.4
Methylenetanshinquinone	20.38	281.1184	[M+H]+	C18H16O3	1.4
Tanshinone I	21.31	277.0867	[M+H]+	C18H12O3	-1.8
Przewaquinone C	17.13	297.1127	[M+H]+	C18H18O4	-0.7
7-Keto-royleanone	20.78	329.175	[M-H]-	C20H26O4	-0.9
Royleanone	21.13	315.1957	[M-H]-	C20H28O3	-0.3
11-Hydroxysugiol	21.54	315.1954	[M-H]-	C20H28O3	-2.2
7-Hydroxyroyleanone	21.72	331.1906	[M-H]-	C20H28O3	-0.3
6-Hydroxyroyleanone	22.07	331.1898	[M-H]-	C20H28O4	-2.7
6-Keto-11-hydroxysugiol	22.9	329.1752	[M-H]-	C20H26O4	-1.2
7, 11-Dihydroxyferruginol	24.5	317.2108	[M-H]-	C20H30O3	-1.6
11, 14-Dihydroxysugiol	24.48	331.19	[M-H]-	C20H28O4	-1.8
11-Hydroxyferruginol	29.09	301.2162	[M-H]-	C20H30O2	-2.7
20-Keto-2, 11-dihydroxyferruginol	19.5	331.1897	[M-H]-	C20H28O4	-2.1
20-Keto-11-hydroxysugiol	19.98	329.1749	[M-H]-	C20H26O4	-1.2
20-Keto-7-hydroxyferruginol	23.84	331.1904	[M-H]-	C20H28O4	-3.9
20-Keto-6-hydroxyferruginol	24.89	331.1902	[M-H]-	C20H28O4	-2.1
20-Keto-7-acetyferruginol	27.17	373.2004	[M-H]-	C22H30O5	-2.9
7-Hydroxy-20-carboxyabietaquinone	16.6	345.1692	[M-H]-	C20H26O5	-2.3
7-Hydroxyisocarnosol	17.14	345.1696	[M-H]-	C20H26O5	-3.5
6-Hydroxycarnosol	17.77	345.1691	[M-H]-	C20H26O5	-2.6
7-Keto-carnosic acid	18.64	345.1689	[M-H]-	C20H26O5	-3.8
7-Methoxycarnosol	20.05	359.187	[M-H]-	C21H28O5	-3.3
6-Methoxycarnosol	20.41	359.1854	[M-H]-	C21H28O5	-3.3
Carnosol	20.6	329.1758	[M-H]-	C20H26O4	-1.8
Carnosic acid	22.8	331.1904	[M-H]-	C20H28O4	-1.5
Methyl carnosate	24.61	345.2057	[M-H]-	C21H30O4	-4.6
METABOLITES_END
#END