#METABOLOMICS WORKBENCH chadschaber_20171008_083120 DATATRACK_ID:1250 STUDY_ID:ST000883 ANALYSIS_ID:AN001440 PROJECT_ID:PR000612
VERSION             	1
CREATED_ON             	October 30, 2017, 8:50 am
#PROJECT
PR:PROJECT_TITLE                 	Breathprinting Reveals Malaria-Associated Biomarkers and Mosquito Attractants
PR:PROJECT_SUMMARY               	Current evidence suggests that malaria infection could alter patient breath
PR:PROJECT_SUMMARY               	metabolites, a phenomenon that could be exploited to create a breath-based
PR:PROJECT_SUMMARY               	diagnostic test. Indications include the preferential attraction of the
PR:PROJECT_SUMMARY               	Anopheles mosquito vector upon infection and a distinct breath profile with the
PR:PROJECT_SUMMARY               	progression of experimental, sub-microscopic malaria. However, these
PR:PROJECT_SUMMARY               	observations have yet to be extended to the clinic. To investigate whether
PR:PROJECT_SUMMARY               	natural human malaria infection leads to a characteristic breath profile, we
PR:PROJECT_SUMMARY               	performed a field study in Malawi. Breath volatiles from pediatric patients with
PR:PROJECT_SUMMARY               	and without uncomplicated falciparum malaria were analyzed by thermal
PR:PROJECT_SUMMARY               	desorption-gas chromatography/mass spectrometry. Using an unbiased,
PR:PROJECT_SUMMARY               	correlation-based analysis, we find that children with malaria have a distinct
PR:PROJECT_SUMMARY               	shift in overall breath composition. Leveraging these differences, highly
PR:PROJECT_SUMMARY               	accurate classification of infection status was achieved with a suite of six
PR:PROJECT_SUMMARY               	compounds. In addition, we find that malaria-infected children have
PR:PROJECT_SUMMARY               	significantly higher breath levels of two mosquito-attractant terpenes,
PR:PROJECT_SUMMARY               	α-pinene and 3-carene. Thus, our work attests to the viability of breath
PR:PROJECT_SUMMARY               	analysis for malaria diagnosis, identifies candidate compounds for follow-up
PR:PROJECT_SUMMARY               	studies, and identifies biologically plausible chemical mediators for increased
PR:PROJECT_SUMMARY               	mosquito attraction to malaria-infected patients.
PR:INSTITUTE                     	Washington University, St. Louis
PR:DEPARTMENT                    	School of Medicine
PR:LAST_NAME                     	Schaber
PR:FIRST_NAME                    	Chad
PR:ADDRESS                       	4938 Parkview Place, MPRB/FLoor 6, Entry 5, St. Louis, MO, 63110, USA
PR:EMAIL                         	chadschaber@wustl.edu
PR:PHONE                         	3142862040
#STUDY
ST:STUDY_TITLE                   	Breathprinting Reveals Malaria-Associated Biomarkers and Mosquito Attractants
ST:STUDY_SUMMARY                 	Current evidence suggests that malaria infection could alter patient breath
ST:STUDY_SUMMARY                 	metabolites, a phenomenon that could be exploited to create a breath-based
ST:STUDY_SUMMARY                 	diagnostic test. Indications include the preferential attraction of the
ST:STUDY_SUMMARY                 	Anopheles mosquito vector upon infection and a distinct breath profile with the
ST:STUDY_SUMMARY                 	progression of experimental, sub-microscopic malaria. However, these
ST:STUDY_SUMMARY                 	observations have yet to be extended to the clinic. To investigate whether
ST:STUDY_SUMMARY                 	natural human malaria infection leads to a characteristic breath profile, we
ST:STUDY_SUMMARY                 	performed a field study in Malawi. Breath volatiles from pediatric patients with
ST:STUDY_SUMMARY                 	and without uncomplicated falciparum malaria were analyzed by thermal
ST:STUDY_SUMMARY                 	desorption-gas chromatography/mass spectrometry. Using an unbiased,
ST:STUDY_SUMMARY                 	correlation-based analysis, we find that children with malaria have a distinct
ST:STUDY_SUMMARY                 	shift in overall breath composition. Leveraging these differences, highly
ST:STUDY_SUMMARY                 	accurate classification of infection status was achieved with a suite of six
ST:STUDY_SUMMARY                 	compounds. In addition, we find that malaria-infected children have
ST:STUDY_SUMMARY                 	significantly higher breath levels of two mosquito-attractant terpenes,
ST:STUDY_SUMMARY                 	α-pinene and 3-carene. Thus, our work attests to the viability of breath
ST:STUDY_SUMMARY                 	analysis for malaria diagnosis, identifies candidate compounds for follow-up
ST:STUDY_SUMMARY                 	studies, and identifies biologically plausible chemical mediators for increased
ST:STUDY_SUMMARY                 	mosquito attraction to malaria-infected patients.
ST:INSTITUTE                     	Washington University School of Medicine
ST:LAST_NAME                     	Schaber
ST:FIRST_NAME                    	Chad
ST:ADDRESS                       	4938 Parkview Place, MPRB/FLoor 6, Entry 5, St. Louis, MO, 63110, USA
ST:EMAIL                         	chadschaber@wustl.edu
ST:PHONE                         	3142862040
#SUBJECT
SU:SUBJECT_TYPE                  	Human
SU:SUBJECT_SPECIES               	Homo sapiens
SU:TAXONOMY_ID                   	9606
#SUBJECT_SAMPLE_FACTORS:         	SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data
SUBJECT_SAMPLE_FACTORS           	-	Patient 1	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 2	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 3	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 4	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 5	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 6	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 7	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 8	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 9	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 10	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 11	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 12	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 13	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 14	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 15	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 16	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 17	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 18	Malaria Infection Status:Negative	
SUBJECT_SAMPLE_FACTORS           	-	Patient 19	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 20	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 21	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 22	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 23	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 24	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 25	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 26	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 27	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 28	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 29	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 30	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 31	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 32	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 33	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 34	Malaria Infection Status:Positive	
SUBJECT_SAMPLE_FACTORS           	-	Patient 35	Malaria Infection Status:Positive	
#COLLECTION
CO:COLLECTION_SUMMARY            	Breath collection was performed as previously reported with alterations detailed
CO:COLLECTION_SUMMARY            	here (see PMID: 25810441). In brief, ≥ 1 L of exhaled breath was collected in
CO:COLLECTION_SUMMARY            	a 3 L SamplePro Flexfilm sample bag (SKC Inc.). Using a set flow pump (ACTI-VOC,
CO:COLLECTION_SUMMARY            	Markes International), exactly 1 L of breath was pumped through an inert
CO:COLLECTION_SUMMARY            	stainless-steel sorbent tube with a triple bed sorbent composed of Tenax 60/80/
CO:COLLECTION_SUMMARY            	Carbograph 1 60/80/ Carboxen 1003 40/60 (Camsco). Sorbent tubes were stored at
CO:COLLECTION_SUMMARY            	-20°C prior to shipment on black ice for later mass spectrometric analysis.
#TREATMENT
TR:TREATMENT_SUMMARY             	N/A
#SAMPLEPREP
SP:SAMPLEPREP_SUMMARY            	N/A
#CHROMATOGRAPHY
CH:CHROMATOGRAPHY_SUMMARY        	All samples were run with a TurboMatrix 650 ATD (Perkin Elmer) connected to a
CH:CHROMATOGRAPHY_SUMMARY        	Leco Pegasus 4D GCxGC-TOFMS system. Before analysis, sorbent tubes were brought
CH:CHROMATOGRAPHY_SUMMARY        	to room temperature and purged for 5 min with BiP N2 (Airgas) at 60 mL/min. A
CH:CHROMATOGRAPHY_SUMMARY        	gaseous standard mixture (20.1 ng fluorobenzene, 18.6 ng toluene-D8, 21.7 ng
CH:CHROMATOGRAPHY_SUMMARY        	bromofluorobenzene, 20.3 ng 1,2-dichlorobenzene-D4) was added to each tube by
CH:CHROMATOGRAPHY_SUMMARY        	the TurboMatrix 650 immediately prior to analysis. Tubes were desorbed at
CH:CHROMATOGRAPHY_SUMMARY        	270°C, 40 mL/min He flow, with recollection on a secondary Tenax cold trap at
CH:CHROMATOGRAPHY_SUMMARY        	10°C. Analytes were released from the secondary trap by heating to 295°C with
CH:CHROMATOGRAPHY_SUMMARY        	20% transferred to the GC/MS. The GC had a 30 m length x 0.25 mm ID x 0.25 µm
CH:CHROMATOGRAPHY_SUMMARY        	film thickness DB-5 column (Agilent). The GC oven was programmed to hold at
CH:CHROMATOGRAPHY_SUMMARY        	40°C for 3 min, ramp 5°C/min to 200°C, then ramp 10°C/min to 250°C, final
CH:CHROMATOGRAPHY_SUMMARY        	ramp 25°C/min to 300°C, then hold at 300°C for 3 min. The TOFMS had a
CH:CHROMATOGRAPHY_SUMMARY        	sampling frequency of 50 Hz and a mass recording range of 34-400 amu.
CH:CHROMATOGRAPHY_TYPE           	GC
CH:INSTRUMENT_NAME               	Leco Pegasus 4D GC
CH:COLUMN_NAME                   	Agilent DB5-MS (30m × 0.25mm, 0.25um)
CH:FLOW_RATE                     	1.2 mL/min
#ANALYSIS
AN:ANALYSIS_TYPE                 	MS
#MS
MS:MS_COMMENTS                   	-
MS:INSTRUMENT_NAME               	Leco Pegasus 4D GCxGC TOF
MS:INSTRUMENT_TYPE               	GC x GC-TOF
MS:MS_TYPE                       	EI
MS:ION_MODE                      	POSITIVE
#MS_METABOLITE_DATA
MS_METABOLITE_DATA:UNITS         	raw abundance
MS_METABOLITE_DATA_START
Samples	Patient 1	Patient 2	Patient 3	Patient 4	Patient 5	Patient 6	Patient 7	Patient 8	Patient 9	Patient 10	Patient 11	Patient 12	Patient 13	Patient 14	Patient 15	Patient 16	Patient 17	Patient 18	Patient 19	Patient 20	Patient 21	Patient 22	Patient 23	Patient 24	Patient 25	Patient 26	Patient 27	Patient 28	Patient 29	Patient 30	Patient 31	Patient 32	Patient 33	Patient 34	Patient 35
Factors	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Negative	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive	Malaria Infection Status:Positive
Cyclobutanol (44@1.33)	1	1	1	195836	1	1	230867	1	166556	1	1	1	1	1	61286	124992	95120	1	1	1	61650	1	1	80960	1	46740	50070	72111	1	122401	262755	1	1	1	1
Propane, 2-bromo-1-chloro- (77@1.36)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	10748	22143	1	1	1	32814	1	1	1	1	1	1	1	1
Propane, 1-chloro-2-methyl- (77@1.37)	1	1	1	1	1	27070	1	1	1	1	1	38815	1	1	1	1	238570	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	78992
Formamide (45@1.41)	126554	1	75118	1	273520	85569	136309	258592	1	59978	1	71644	1	105251	50537	72196	1	77094	48691	54063	167238	82220	181334	1	1	146290	450305	1	1	47763	304374	135058	119377	143390	41441
Isopropyl Alcohol (45@1.46)	467803	292583	547123	457535	249607	269358	1071296	2395286	83093	661242	68842	646994	177894	594207	684374	236092	1	261328	295060	441864	625042	351277	127799	584059	230537	214198	305017	1	1	382774	3150733	450426	706784	976722	245897
Acetone (43@1.47)	3407029	4955740	22357518	1433295	5274652	2711273	1042492	46143232	1	8302463	957688	7010296	1650520	17133448	1650318	7493327	4603598	3192087	1937920	19225458	6796156	910112	1257977	2511097	3057637	4695992	1730248	37736864	3373965	9399523	36213148	4785746	18588224	22929892	2994313
2-Propanamine, 2-methyl- (58@1.48)	1	1	1	1	1	1	1	26930428	14333951	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	28222748	1	1	18456912	1	1	1	1
Isoprene(67@1.5)	149362	914323	688272	210803	259212	145193	1055319	62589	908753	741464	313314	713099	1420452	701816	527830	967454	1	408494	869324	115850	484067	302309	263078	1	1	378023	174985	1	1	651633	1	1158311	1054899	199392	181140
Sulfur dioxide (64@1.53)	268214	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	102608	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Borane-methyl sulfide complex (47@1.54)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	14278	1	1	1	1	1	1	1	1	1	1	1	102169	1	1	33896	1	1	1	1
Acetic acid, methyl ester (43@1.54)	1	1	1	1	1	1	1	1	1	1	62729	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	144425
4-Heptyn-2-ol (45@1.58)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	89227	27036	430106	1	1	254090	1	1	1	1343966	835630	1	1	3876538	610995	1	1	1	1	417999	1
4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid (76@1.59)	1	1	1	302570	1	1	1	73449	1	1	1	1	1	1	1	1	1	1	1	1	1	55098	1	1	1	1	1	53913	1	1	1	1	99459	17942	14599
Methanesulfonyl chloride (79@1.61)	1	1	1	1	1	1	1	1	1	1	1	1	1	271529	1	1	1	223387	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
2-Propanol, 1,3-dichloro- (79@1.61)	1394354	925522	919236	921399	937407	252184	888856	1394757	949619	1150768	1137109	1241668	712916	440994	1109460	1103260	408533	966983	652102	940255	1147693	702899	1192192	444060	381966	814273	876412	449840	539493	1	1061912	708522	841357	1029941	1187519
2-Propanol, 2-methyl- (59@1.63)	1	1	1	1	1	1	34825	1	1	1	58390	1	1	1	1	1	1	1	1	1	54417	1	1	1	1	1	94557	1	1	1	259824	1	102595	1	1
3-Cyclohexylpropionamide (55@1.75)	40747	22075	19886	1	1	1	1	83504	83332	36839	1	1	1	1	1	24843	39151	1	13321	77652	1	1	16333	1	1	14046	19680	186981	1	88673	363839	1	118740	79984	24353
Benzene, 1,2-bis(hexyloxy)-4-nitro- (43@1.78)	1	1	1	105303	1	1	98603	398334	1	1	51259	1	93778	1	1	1	112052	1	1	1	1	97496	89850	86610	153733	1	1	1	232838	1	1	1	1	1	106933
Glutaraldehyde (44@1.79)	1	63847	119563	1	1	33310	55184	1	37152	16635	1	64637	38326	1	1	167911	1	1	1	72469	1	1	1	1	1	70594	1	1	1	75053	119629	64356	104550	24594	1
1-Methoxy-5-trifluoroacetoxyhexane (45@1.85)	1	28003	1	1	1	1	1	1	1	1	30615	1	1	11120	1	1	1	1	1	1	1	1	1	1	1	58636	1	78749	1	1	1	1	1	18822	1
Difluorophosphoric acid (43@1.9)	1	1	1	1	1	1	1	104895	1	1	1	1	36539	1	1	1	1	1	1	1	1	1	1	54308	18558	1	12602	1	1	1	1	1	1	1	12299
Methane, dichloronitro- (83@1.95)	1	1	1	20065	1	1	1	15585	1	1	1	1	21482	1	1	1	44958	1	1	10034	26478	11916	1	1	1	1	1	46129	35678	1	1	1	1	1	1
Di(n-hexyl)sulfone (42@1.99)	1	1	15027	1	1	1	14426	1	1	1	30615	1	69080	38927	1	36287	10736	22907	1	1	1	1	11879	43579	28680	1	1	12787	28095	1	18557	1	1	1	1
1,3-Hexadien-5-yne (78@2.22)	56443	119860	98634	83544	66288	102494	66051	83161	94422	116186	50757	61184	147652	179917	32569	126531	335425	65075	97280	129259	70352	64756	50449	125122	73224	192977	63956	280359	80754	114239	180471	63757	53746	122928	126356
O-Butylisourea (41@2.26)	1	151700	109038	87568	1	225818	300167	154656	119936	93340	112123	118909	260842	128460	61364	121517	45082	123422	116890	93178	102317	86181	94783	275551	184179	97148	121487	1	116023	1	198870	108717	122386	1	144914
5-Hexen-1-ol (41@2.46)	1	1	1	1	1	1	1	29681	1	1	1	1	1	1	1	41866	1	17209	1	1	25145	1	1	1	1	1	1	1	1	1	1	32876	1	1	1
2-Butanone, 3-methyl- (43@2.48)	1	76223	138516	27574	35775	45902	30200	234441	95474	66381	28189	55950	54598	108390	17731	1	1	1	41457	61608	1	28580	26576	1	114835	1	39645	231474	83323	59156	168111	1	58503	109628	55124
Hydroxylamine, O-(2-methylpropyl)- (41@2.62)	22041	1	38400	25384	92647	62112	29009	27903	20384	48241	1	1	110506	85746	11516	40974	1	1	1	21692	1	10041	38739	76618	64421	46840	1	84789	54806	1	84253	1	26521	27877	47272
Methyl methacrylate (41@2.77)	52212	58464	70063	60225	40340	1	76819	28510	94435	92550	32666	65931	91039	24271	58626	63956	115962	72982	30099	57919	67485	94383	47565	92065	92053	56869	71300	129133	70928	74394	67302	85019	54221	64278	61698
1-Nonen-4-ol (43@3)	1	15336	1	16950	1	1	1	1	1	1	1	1	17389	1	1	10962	25142	1	1	1	1	1	1	13190	22687	1	1	39685	1	21156	1	1	10131	1	1
Butane (43@3.26)	1	1	12900	1	1	1	1	12358	1	1	1	1	33376	12903	1	1	17632	1	1	1	10333	1	1	1	242386	1	1	46726	1	1	12057	1	1	1	1
L-Cysteine sulfinic acid (64@3.38)	1	1	1	1	1	85847	1	1	1	1	1	1	52122	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
3,6-Dimethoxy-1,6-dimethyl-1,4-cyclohexadiene (153@3.57)	1	1	80889	10915	1	20132	58712	11474	13670	1	20073	20756	29848	29294	1	12435	10446	1	1	10779	15967	1	1	28277	1	34333	1	17273	14613	1	30025	1	1	14792	1
1,3,5-Cycloheptatriene (91@3.75)	53875	169569	216560	63411	48017	57486	102548	145789	73592	140725	109720	67649	391912	247721	39127	57544	106288	53145	136987	57410	74467	50732	45043	261359	167324	98523	53281	426775	139751	54045	165799	64737	78542	68883	192572
Acetic acid (46@3.85)	1	1	1	1	1	116337	19618	1	1	1	1	1	2898430	67544	1	1	1	1	1	1	1	1	1	47370	1	1	1	1	1	1	1	1	63049	1	1
Ethylene oxide (44@3.87)	1	1	1	1	1	1	1	96281	1	1	1	88662	1	1	1	1	1	1	1	1	1	1	1	1	1	1	89997	1	1	1	1	1	56680	1	1
N-Methyltaurine (44@4.03)	1	1	226165	1	209384	1	1	1	1	1	1	1	1	1	1	1	1	150642	38822	1	1	93000	1	1	1	1	1	1	1	1	1	1	1	1	1
Acetic acid (45@4.1)	1	199552	1	1	1	1	395722	1	1	1	1	17037	1	344206	1	1	1	1	1	1	1	1	1	568979	1	206720	1	1	1	1	1	84366	10420	1	1
1,3-Dioxolane, 2-ethyl-4-methyl- (87@4.18)	1	1	1	1	1	1	1	1	1	1	1	1	22056	1	1	1	1	1	1	1	1	1	1	1	1	1	1	29103	1	1	1	1	1	1	1
Acetic acid (45@4.24)	1	1	1	1	1	1	1	411369	1	1	1	714999	1	1	1	1	1	1	351002	1	1	1	1	1	1	1	184474	1	1	1	1	1	228501	1	1
4-Ethylbenzamide (133@4.34)	120283	152491	275536	322722	119355	129133	234597	196879	183831	133166	158221	267420	250700	254053	76470	192844	258963	183875	181565	121413	234431	97728	79680	403186	127994	209172	187200	363286	202290	161046	287879	160440	167162	186342	177282
Pentanoic acid, 4-methyl- (45@4.46)	1	1	203488	1	1	11005	1	10157	1	1	1	14358	125301	1	1	1	1	133858	1	1	1	370079	1	1	14099	1	1	1	1	1	1	1	1	1	1
3-Hexen-2-one (83@4.49)	1	1	1	1	1	18822	1	1	1	1	1	1	1	1	1	37607	57931	1	1	1	15353	1	1	1	1	1	1	1	43638	1	1	1	1	1	1
3-Hexene-2,5-diol (44@4.52)	1	1	1	79047	1	1	1	1	1	1	1	1	1	1	1	87388	1	43309	1	51552	89928	1	68693	1	235220	1	1	36092	1	14599	16856	1	1	1	18391
Hexanal (44@4.58)	1	1	73460	238663	1	79571	68180	137803	41389	184437	66290	64207	702027	263718	28114	715336	112194	156005	180709	241144	114566	1	270821	153572	22605	85747	63277	1	229434	1	70655	38722	49047	74093	87338
Propanedioic acid, propyl- (45@4.74)	101125	21762	1	1	1	1	1	21516	1	305323	1	1	14355	1	1	1	1	1	34746	1	1	1	1	50003	1	17124	11317	31641	1	1	1	1	1	1	1
Heptane, 2,3-dimethyl- (43@4.88)	1	1	1	1	1	1	1	1	1	1	1	1	31903	1	1	1	1	35912	19858	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Ethanol, 2-nitro-, propionate (ester) (44@4.88)	1	1	1	1	1	1	1	42885	1	1	25299	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	48715	1	1	1	1	1	1	1
2-Hexanol, 3,4-dimethyl- (43@4.92)	1	162017	1	1	20282	1	1	226808	22129	62879	217061	67396	136403	486071	1	1	17310	37382	317479	1	13774	14428	14438	1	211279	24054	1	1	1	1	1	1	48589	1	1
Hexane, 2,3,4-trimethyl- (43@5.06)	153218	188572	157458	124391	125764	143899	271297	230245	142942	118458	608909	365915	535291	122621	115433	254071	267886	348191	333061	106798	210601	116356	139290	277197	478906	133794	176659	501621	260153	113759	88360	154805	143585	213013	169395
Hexane, 2,3,4-trimethyl- (43@5.07)	1	1	1	1	1	1	1	1	1	1	213488	1	567113	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Ethanol, 2-nitro-, propionate (ester) (45@5.26)	1	1	1	1	1	1	168811	1	1	18237	1	1	1	171888	1	1	1	1	1	1	1	1	10850	371392	2867051	1	1	1423115	1	1	1	1	1	426497	1
4-Pyridazinamine (39@5.39)	1	1	1	1	1	1	22565	1	1	11998	1	1	25252	60336	17863	1	1	1	1	1	1	1	1	34520	14675	1	1	1	1	1	1	1	1	1	1
Propanamide, 2-hydroxy- (45@5.4)	1	168111	1	1	1	1	1	1	1	1	1	175283	1	1	46381	1	1	1	1	1	1	1	1	1	1	1	111700	1	1	1	1	1	1	1	1
Formic acid, 3-methylbut-2-yl ester (45@5.55)	1	1	102650	1	52756	1	14935	150283	1	1	1	1	48490	1	337524	1	1	135504	1	1	1	1	1	1	99435	31681	1	103911	1	193834	3184643	18675	1	12037	3091642
Propane, 2-methoxy-2-methyl- (73@5.6)	1	14526	1	1	1	1	1	22409	1	1	17932	33601	1	14089	1	13947	1	1	1	16369	23255	1	1	42812	1	1	1	1	43702	1	25154	23607	1	1	1
Pentanoic acid (73@5.63)	15981	1	1	1	1	31590	1	192417	1	1	1	1	1	1	1	1	58148	1	1	1	1	1	19547	1	1	1	1	1	1	1	1	1	26716	1	1
Propanoic acid (45@5.72)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	241068	1	1	101053	1	1	1	1	1	1	1
Butanoic acid (43@5.79)	46424	78429	1	1	1	1	22457	196509	836703	1	1	1	50764	46113	1	59291	1	1	15812	45914	1	1	1	19251	86554	10426	1	97692	1	1	1	11443	20322	1	1
2,4,6-Trimethyl-1-nonene (43@6.05)	1	17982	1	11862	15071	1	33365	1	1	1	1	40602	49333	1	1	28285	1	37851	1	10722	26135	16894	12094	33799	46050	11846	18926	1	23732	1	48875	1	11976	29983	1
Ethanol, 2-nitro-, propionate (ester) (45@6.06)	1	1	1	1	1	1	1	1	1	1	323515	1	1	1	12591	1	46252	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1
Ethylbenzene (91@6.16)	1	21803	15708	10023	1	1	1	1	1	11956	1	1	90869	1	24975	14454	21774	1	35183	1	1	1	1	48456	1	14041	1	1	75679	1	1	1	10112	1	22889
Hexane, 2,3,4-trimethyl- (43@6.27)	144905	154489	134879	105445	128928	135905	251059	178282	201998	120752	176142	269891	327022	92265	170760	215931	1146634	277388	251288	103894	179791	103093	129943	217227	591032	1	158532	449582	458984	150818	1	142616	1	217632	143387
Hexane, 2,3,4-trimethyl- (43@6.28)	1	154489	1	1	1	1	1	1	1	1	1	1	1	1	1	1	295199	1	1	1	1	1	1	1	452872	1	1	453036	1	1	1	1	1	1	1
Argon (40@6.4)	1	1	1	1	1	1	1	1	1	1	1	1	60279	1	1	74827	1	108921	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	112461	1
p-Xylene (91@6.43)	42932	184877	69072	69573	1	92102	118540	144995	13512	1	187208	101824	204182	189417	97173	24805	1	164743	185844	63648	140901	20228	26648	88473	250843	1	101698	42529	76071	15234	1	1	72279	166751	115123
1,3-Cyclopentadiene, 5-(1-methylethylidene)- (43@6.46)	39381	1	182235	1	32298	15750	32309	651305	1	204664	50064	1	1	194247	311953	17125	173894	1	1	178935	1	21865	1	1	34846	35279	1	329881	1724441	182174	252554	49926	1	53517	207035
p-Xylene (43@6.51)	32804	1	1	1	1	1	1	1	1	1	1	1	126713	1	1	1	1	1	1	1	1	1	10960	52296	1	1	1	23361	1	1	268455	1	1	1	66917
Propanedioic acid, propyl- (45@6.65)	1	1	1	1	1	1	1	1	260342	1	1	1	1	1	1	1	44597	1	1	1	1	1	1	1	1	1	1	88762	1	1	1	1	1	1	1
(S)-(+)-1,2-Propanediol (45@6.99)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	187745	1	1	1	1	1	1	1	1	1	1	16462	41672	1	1	1	1	1	1
Acetic acid, 2-phenylethyl ester (91@7.11)	25805	40139	34739	35456	17676	23550	44542	13657	17092	19689	46484	1	136166	1	23641	37818	65421	22136	27838	14371	45422	21206	31799	89281	138510	31386	1	121986	137342	21263	41182	26976	1	51376	1
Acetic acid, 2-phenylethyl ester (43@7.11)	1	460238	72458	1	1	1	1	1530162	1	1	1	151018	1	1	1	1	1	1	54968	1	1	1	1	1	1	1	40502	17953	1	1	1	1	126929	1	111629
Cyclohexanone (55@7.26)	1	55848	32501	29304	50205	24162	38850	168915	39968	73170	1	1	55609	1	62589	27494	42535	1	86923	46788	25982	44691	1	1	1	1	1	127610	92448	1	46944	1	1	1	61330
Cyclohexanone (43@7.34)	49239	1	1	1	1	1	1	1	1	103725	1	1	1	1	1	39405	1	1	1	1	1	1	1	1	1	1	1	1	90214	1	1	1	1	1	1
Hexanal, 3-methyl- (41@7.51)	1	1	1	1	1	1	1	1	1	1	161613	1	27326	23046	1	14531	18423	1	21474	1	1	1	1	1	1	1	1	16474	34162	1	1	1	1	15523	1
Heptanal (41@7.53)	1	1	1	1	1	1	1	1	1	1	16017	1	42044	1	1	1	18423	1	1	1	1	1	1	1	1	1	1	41316	1	1	1	1	1	1	12802
Propanoic acid, 2,2-dimethyl- (57@7.71)	29174	62877	19468	1	28650	1	1	59697	28016	1	1	79228	1	1	1	22680	1	1	77634	38044	1	1	26702	1	18344	1	80634	1	1	1	64749	1	45222	54693	1
2-Pentanone, 4-hydroxy-4-methyl- (43@7.72)	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	10137	1	1	115524	1	24357	1	1	1	1	168009
?-Pinene(93@8.46)	21217	29790	1	1	1	24415	37960	30795	44153	23158	1	36022	48778	33553	20662	31565	48058	36459	1	28227	40162	20660	1	103244	50295	40974	35879	88162	51183	61925	38817	39876	24689	40173	31039
Pentane, 2,2,3-trimethyl- (57@9.39)	43390	42794	62476	112644	1	46884	69359	1	1	51319	88874	66848	93767	39655	42734	74295	81144	1	1	1	85172	33408	1	212513	1	77993	96786	145957	108471	71323	114282	51707	44425	1	61262
Acetophenone (77@9.42)	33285	37070	1	1	28717	1	42246	53596	1	1	1	32428	62211	1	1	41816	64910	53584	49558	1	1	1	1	82113	13274	1	1	101544	73436	1	1	27886	1	54374	1
Butane, 2,2-dimethyl- (43@9.55)	1	1	1	1	1	1	1	1	1	1	1	1	16120	1	1	1	1	1	1	1	1	1	1	1	23288	1	1	1	23883	1	1	1	1	1	1
Pentane, 2,2,3,4-tetramethyl- (57@9.82)	18875	11342	1	27910	16903	22196	30325	1	27475	22143	1	30043	42312	22034	19625	30602	48872	20470	1	23004	32943	15406	17881	96882	40578	1	27577	69648	1	26413	28549	22742	20416	39742	25260
Carbamic acid, methyl-, phenyl ester (94@10.1)	1	1	1	1	1	13878	17401	25653	1	15737	1	1	72924	1	10973	10658	1	15317	1	33294	1	16291	1	1	60215	1	16026	14267	1	15859	1	1	13565	1	10527
Propane, 2-methyl-1-nitro- (57@10.16)	11504	1	1	21025	1	1	1	19943	28382	1	1	44549	16158	1	1	1	16890	36641	44384	1	1	1	1	1	1	13646	29077	32340	27915	25618	1	1	1	36290	14001
Acetophenone (105@10.48)	14918	30022	31075	45383	1	1	1	38940	37888	1	1	32833	90766	1	11531	1	1	67098	37502	1	44829	1	1	1	88641	35476	29137	154543	1	32838	1	12049	20473	1	38358
Hexane, 2,3-dimethyl- (44@10.68)	1	25037	1	1	1	1	27375	1	1	1	1	28918	15391	21894	1	1	1	1	34152	1	1	1	1	20743	1	1	1	1	1	1	1	1	1	1	1
2,4,6-Trimethyl-1-nonene (43@10.8)	1	1	1	33030	21053	29092	32179	44240	27400	24005	1	30746	71486	31554	16745	43507	41494	1	1	1	1	17612	22045	93847	1	1	36750	73790	77745	21750	1	1	15279	1	1
3-carene(41@10.91)	1	1	1	1	1	11112	33838	65274	27542	33088	84963	1	78219	14186	22321	1	54197	11134	70000	1	1	1	20048	74032	118704	23912	33512	138863	86254	30080	46181	1	16286	43111	40352
5-Methyl-1,5-hexadien-3-ol (57@11.06)	1	1	13390	25363	1	1	19535	16378	1	10976	15208	19504	1	1	1	1	1	26828	15854	1	27577	1	1	1	23354	20718	20298	30176	21689	24248	58345	11342	1	38088	19657
Benzene, 1,4-dichloro- (146@11.17)	1	1	1	1	1	1	1	1	1	1	1	1	63550	1	1	1	13997	1	1	1	1	1	1	1	46939	1	1	13007	50696	1	1	1	1	1	1
Heptane, 2,2,4,6,6-pentamethyl- (57@11.51)	94346	119913	138167	200891	85922	127004	154874	143604	145688	116383	143303	151476	184358	120962	100293	188448	191888	231559	153948	154069	233487	81232	1	540333	311738	180055	191385	288500	260290	160529	330482	110748	1	269231	148013
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- (68@11.69)	170303	335613	162670	1	213105	239566	278074	196031	246791	193055	272066	221709	606298	202259	170534	206860	259950	291370	207157	1	113678	262851	176037	167548	597585	1	154286	494731	624758	151494	1	285989	215682	138103	167301
1-Hexanol, 2-ethyl- (57@11.75)	1175304	1437390	1056292	1030780	1296401	1008309	1283908	1733727	1380457	1278258	1333233	1177451	1086098	1061353	1346359	1311180	1424731	1606487	1418700	1024326	1089767	1107376	1312154	969022	1531918	979507	1340185	2345168	1533290	926814	545084	1086295	911166	1373132	1354133
Decane, 3,7-dimethyl(57@11.83)	240800	289152	323334	438679	231493	270498	396154	381811	342749	284657	304267	353391	339727	256799	226702	392144	418679	467751	330180	334600	484801	225376	223196	1014844	488366	376322	412628	721805	459212	339594	559631	264264	248149	552480	347130
Decane, 2,5,9-trimethyl- (57@11.96)	39145	48193	58312	86031	1	60117	65048	71788	1	48920	1	49286	1	56903	48918	57257	72279	1	55452	69649	94166	53330	46888	170345	1	72146	84314	154214	89574	1	1	1	46954	115195	64382
2-Hexanol, 3,4-dimethyl- (43@12.17)	1	1	1	1	1	1	1	1	1	1	1	1	1	81849	1	1	1	1	1	1	1	1	1	42586	30696	1	1	1	1	1	1	1	1	1	1
Octane, 2,3,6,7-tetramethyl- (43@12.34)	1	1	1	45987	21097	28029	1	44622	1	24428	1	44322	33274	1	1	1	1	51207	1	32287	52960	20524	22245	96611	1	35926	1	78034	55086	1	56068	22985	17394	65411	1
Pentane, 2,2,3,4-tetramethyl- (57@12.47)	126004	160185	182616	287525	120428	117360	213054	204412	193029	157727	176022	204045	218485	169401	20158	226506	234309	282422	212218	217748	331891	117110	123870	807595	133222	249604	274536	411766	287117	206450	466809	148467	20139	382947	200902
Hexane, 2,2,3-trimethyl- (57@12.53)	1	23971	1	1	1	23509	34359	1	1	23506	26567	1	1	1	1	34716	234309	44492	35015	1	52943	1	1	167193	1	39932	1	1	1	30029	79212	1	1	1	1
Hexane, 2,3,4-trimethyl- (43@12.6)	1	196261	189237	215481	174085	189116	302032	240662	256043	158671	217695	283040	246793	30741	204536	272198	262350	357993	306940	82355	292450	148911	155394	289084	379133	188989	247142	455969	355641	268708	162409	188468	149651	305699	208801
(S)-(+)-3-Methyl-1-pentanol (57@12.65)	20508	1	10398	1	1	1	11353	1	1	1	1	1	26936	1	16957	1	18859	24310	1	18970	1	1	1	1	31866	67260	16246	1	1	1	1	1	1	1	1
Oxalic acid, allyl nonyl ester (43@12.78)	47175	62300	59751	1	1	1	98348	71725	83209	50545	70627	83044	1	55101	77779	86488	87315	120356	95369	56719	101770	45454	1	1	140983	63914	1	141611	118619	1	76909	57905	1	1	65120
Hexane, 2,2,3-trimethyl- (57@12.88)	1	155039	163988	252751	89649	26211	173886	204318	155403	117017	176599	167719	181951	163653	1	168074	157954	240010	195154	195886	291777	77016	119230	629260	250214	218414	254744	343588	219796	164946	375783	116372	44522	335467	183854
Acetophenone (105@12.9)	1	1	1	1	1	1	1	1	22402	1	1	1	1	1	26142	16953	29093	1	1	1	1	26486	1	1	1	1	1	1	1	1	1	1	15077	1	44964
Pentane, 3-methyl- (57@12.96)	1	11001	11891	1	1	1	15573	1	1	1	1	1	17655	1	1	1	1	14799	1	1	36533	1	1	1	21820	26859	1	29667	22721	1	49546	1	1	1	12725
1-Propanol, 2,2-dimethyl- (57@13.09)	1	1	1	1	1	1	1	1	12113	1	1	1	1	1	1	1	1	1	11568	1	15844	1	1	82846	1	1	1	1	14475	1	1	1	1	20582	1
Pentane, 2,2,3,4-tetramethyl- (57@13.34)	39282	1	1	109622	1	46941	68561	1	65611	30308	60798	68476	1	1	46605	1	69278	18199	97069	80713	1	1	35273	1	92683	99403	17701	33696	97775	65561	181663	40940	1	1	1
Pentane, 2,2,3,4-tetramethyl- (57@13.44)	1	1	1	1	1	1	11399	16724	1	1	1	1	12902	1	1	12487	1	1	15268	1	1	1	1	71508	1	20793	18597	1	21694	1	12817	1	1	1	1
Pentane, 2,2,3,4-tetramethyl- (43@13.61)	13982	33693	1	16485	12482	13002	28374	42279	18095	20000	1	29112	1	28910	1	26807	1	35129	12820	14462	46093	12861	1	58838	30777	37449	17370	37287	43794	24749	36381	1	18065	52192	24357
Pentane, 2,2,3,4-tetramethyl- (43@13.65)	1	1	1	1	1	1	1	22405	17712	1	1	1	1	1	1	1	1	44618	1	11661	26768	1	1	58838	1	17577	1	1	15629	1	53382	1	1	1	1
Octane, 2,3,6,7-tetramethyl- (43@13.82)	1	43371	1	1	1	1	63277	1	1	34319	1	56304	45641	35131	30422	53919	1	71409	66225	43266	74763	1	1	117281	1	1	1	99770	1	54631	66228	1	31850	1	1
3-Ethyl-3-methylheptane (43@14.01)	1	28041	1	46970	19703	1	1	1	32083	1	27745	33007	28929	27196	24842	33543	33220	46994	1	33614	56161	16534	14692	56463	1	1	48261	1	83979	31496	1	1	1	1	1
Octane, 3,5-dimethyl- (43@14.08)	1	250345	206359	248438	203290	205285	344578	296468	297334	179162	243765	297922	264562	214386	234341	274379	282856	378449	366836	186450	319535	168889	168494	406851	417393	40396	293909	503143	393918	261707	200995	210604	1	370843	239486
Nonanal(41@14.25)	93175	514595	346217	383613	291563	357018	446807	515498	424697	341116	518677	396469	606894	592370	296907	393478	554120	589298	624640	1	467763	259475	239175	541507	727724	316085	492901	996501	827589	1	272491	1	1	533333	400757
Undecane, 4-methyl(43@14.52)	26176	41892	27766	54406	1	1	1	64710	52686	24980	35601	1	42012	35473	1	39323	16148	1	58606	34207	24711	22156	1	86345	71792	38726	61851	83787	61573	39621	47116	28952	27306	19787	35889
Pentane, 2,2,3,4-tetramethyl- (43@14.57)	1	1	1	19283	1	1	1	1	1	1	10658	1	42012	1	1	1	1	1	29291	1	1	1	1	1	13453	14030	16832	27511	1	1	10229	1	27306	1	1
1-Propanol, 2,2-dimethyl- (57@14.81)	1	1	1	18111	1	1	1	1	1	1	11598	1	1	1	1	1	1	1	12761	1	24150	1	1	45013	1	61544	17289	22280	10067	1	1	1	1	1	1
DL-3-Methyl-2-butanol, pentafluoropropionate (43@15.61)	1	26662	1	30263	1	1	1	28492	13854	11091	20253	1	16602	22261	1	14436	1	14792	43020	1	31073	1	1	1	1	21660	49591	56620	25466	17361	43898	1	12798	1	1
Butane, 2,2-dimethyl- (41@15.87)	1	12584	1	11231	1	1	1	1	1	1	1	1	1	12745	1	1	1	1	1	1	11796	1	1	34652	1	10267	1	24976	1	1	1	1	1	1	1
2,5-Octadiyne, 4,4-diethyl- (41@16.02)	1	1	1	1	27603	1	1	1	1	1	1	1	1	1	1	1	1	12694	21015	1	1	1	1	99590	21153	13782	1	1	1	1	25500	1	1	34190	1
Propanoic acid, 2-hydroxy-, pentyl ester (41@16.03)	14376	34284	1	51973	31678	14374	56360	20110	29613	32770	31094	11113	79998	1	12052	27027	1	65863	42781	1	53315	19183	1	60468	49314	39841	32386	110624	1	22154	35375	1	17408	1	29738
Cyclobutane-1,1-dicarboxamide, N,N'-di-benzoyloxy- (105@16.15)	1	1	1	1	1	1	1	1	61990	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	15857	1	1	32740	1	1	1	1
Butane, 2,2-dimethyl- (41@16.35)	1	12324	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	1	24728	1	1	1	1	1	1	1	12769	28930	1	1	1	1	1	1	1
Naphthalene (128@16.68)	1	16917	1	1	1	18513	16333	16563	10854	1	18056	1	1	23803	1	1	24685	12745	26697	1	1	1	1	30952	37969	1	16180	42365	1	1	1	1	1	1	1
Octane, 3,5-dimethyl- (43@17.27)	84363	182386	110601	86558	79952	1	134847	214960	144193	87928	205614	111611	149549	227767	83471	1	113230	126053	243132	70056	96307	68413	1	245720	192902	85655	122793	338473	164533	91041	112869	1	92509	1	110413
2,3-Epoxyhexanol (73@17.42)	30179	53048	42901	64948	1	82293	59271	1	54690	1	132612	60899	79502	67579	61228	28100	68758	73062	90500	42683	69276	24758	20405	123068	88873	22746	77794	246103	84030	38309	64099	67311	42144	52893	41639
Z-2-Dodecenol (41@17.45)	1	81425	1	1	1	1	57832	1	1	1	1	1	68238	84237	42785	43115	1	72711	1	1	1	1	1	48826	103533	1	1	1	1	1	15089	1	24810	1	40093
Hexane, 2,3,4-trimethyl- (43@19.49)	59628	1	75794	83807	60993	62712	108813	85244	99526	50377	72421	98686	1	60006	62839	103112	130507	1	116478	46961	106021	1	49054	118826	197417	1	73751	188996	152022	104131	49648	60913	1	1	91231
1,3-Dioxolane-2-methanol (73@19.66)	1	1	1	1	1	1	1	1	1	1	1	1	12914	1	1	1	13025	12489	1	1	1	1	1	12604	16500	1	1	22003	13864	21733	1	1	1	10203	1
Tridecane(43@20.26)	45029	88203	57564	43411	49421	60693	71379	109398	75445	42031	105530	62236	87748	94763	46685	54001	83861	78915	118178	1	46045	1	33773	109439	124867	37800	64797	171508	99774	49322	41363	46218	49637	1	54575
Pentane, 2,2,3,4-tetramethyl- (43@20.67)	1	1	11304	1	1	1	1	1	1	1	1	1	28303	1	1	1	22691	1	1	1	1	1	1	1	35761	1	1	49235	34463	1	1	1	1	1	1
Pentane, 2,2,3,4-tetramethyl- (57@20.69)	1	19205	17918	14486	1	12042	15030	15525	18490	1	10729	14742	21183	19494	1	13913	21960	22387	19778	1	31455	1	1	1	36248	19058	23149	68356	31525	1	19576	1	1	26321	1
Hexane, 2,3,4-trimethyl- (43@20.85)	1	59787	72370	81511	49702	61201	1	1	79243	45063	62854	82550	122291	1	1	84032	123136	118704	1	1	101026	46619	1	109547	197932	45827	62922	199789	140924	1	39916	1	52443	1	86557
3,4-Hexanedione, 2,2,5-trimethyl- (43@21.12)	11352	1	1	16383	1	12332	20069	1	1	1	1	1	31057	11855	1	17209	30622	28799	1	1	1	1	1	29469	47242	1	13320	46166	1	17889	1	1	1	15636	17598
Pentane, 3,3-dimethyl- (43@21.36)	1	1	1	13584	1	10325	1	1	12710	1	11317	1	25968	1	1	14757	25069	24146	18499	1	15903	1	1	17639	34362	1	1	1	30278	14190	1	1	1	1	1
Pentane, 2,2,3,4-tetramethyl- (43@23.07)	19907	45814	25743	1	1	1	1	1	40441	15823	48160	1	43305	44641	21980	1	40834	40865	1	14494	27280	1	15192	52151	65273	18663	1	80662	57119	24722	16432	21298	22421	1	1
Nonane, 1-iodo- (43@25.37)	1	1	1	1	1	1	13971	1	1	1	1	1	22031	1	1	1	1	12942	12268	1	11122	1	1	1	1	1	1	28621	25217	1	1	1	1	1	1
3,4-Hexanedione, 2,2,5-trimethyl- (43@26.54)	1	1	1	10414	1	1	1	1	1	1	1	1	20651	1	1	1	13714	11992	1	1	1	1	1	1	23426	1	1	24317	22059	10189	1	1	1	1	1
Formamide, N,N-dimethyl- (44@36.18)	10795	1	1	1	1	1	1	11686	1	1	258695	1	1	48462	133428	1	1	201689	49091	17310	1	1	1	1	1	1	261743	1	1	13308	52833	1	10265	141897	1
Decane, 2,5,9-trimethyl- (57@38.35)	1	1	1	1	1	1	14226	1	34230	1	12914	1	1	1	1	1	140920	1	1	1	1	1	1	1	1	1	1	10699	110340	1	152073	12042	1	1	72186
Sulfurous acid, 2-ethylhexyl isohexyl ester (57@39.45)	1	1	1	1	57866	1	1	1	1	1	1	1	1	1	1	1	13556	1	1	1	1	1	48408	27773	1	57767	1	1	1	1	1	541793	1	1	70104
Nonadecane (57@39.61)	45720	1	1	16404	1	1	29478	1	52075	1	19168	22595	46114	14457	12588	1	365332	1	28233	1	1	1	1	51044	14717	1	24879	28180	91340	25306	540873	1	5921113	31888	1
1,4-Dichlorobenzene-D4(150@11.67)	538965	868495	690585	658560	581250	914040	1045260	707559	886474	573420	800704	660550	1597533	963072	534783	661540	1661631	839829	956332	601049	773567	505586	515138	1205181	1228726	703190	824372	2363894	1337044	593074	758451	617014	606200	804477	548715
Benzene, fluoro-(96@2.35)	600118	651113	796477	807961	623300	806832	960471	569505	829115	630599	651606	690650	1256920	709975	566734	775649	1386534	740944	640369	625635	864697	580194	634889	1014301	804907	763452	664618	1776010	925490	772106	621073	728702	653941	795620	750324
Benzene, 1-bromo-3-fluoro-(95@8.24)	484502	643718	677172	679589	481480	759169	818979	612816	792299	538084	645637	595804	1277208	719109	497298	659408	1271951	803051	750715	522158	764004	465482	465739	963998	1038985	664057	658136	1755169	1073070	637050	623381	573677	534932	770716	579754
Toluene-D8(98@3.66)	396990	454508	486031	550741	414511	678104	608657	367582	590191	413096	450398	435529	1109062	502818	400301	512904	1002255	533289	456745	432388	561445	372104	426754	1091017	616873	532353	464412	1295329	682778	531796	465299	490072	447169	537194	488982
MS_METABOLITE_DATA_END
#METABOLITES
METABOLITES_START
metabolite_name	retention index	quantified m/z
Cyclobutanol (44@1.33)	1.33	44
Propane, 2-bromo-1-chloro- (77@1.36)	1.36	77
Propane, 1-chloro-2-methyl- (77@1.37)	1.37	77
Formamide (45@1.41)	1.41	45
Isopropyl Alcohol (45@1.46)	1.46	45
Acetone (43@1.47)	1.47	43
2-Propanamine, 2-methyl- (58@1.48)	1.48	58
Isoprene(67@1.5)	1.5	67
Sulfur dioxide (64@1.53)	1.53	64
Borane-methyl sulfide complex (47@1.54)	1.54	47
Acetic acid, methyl ester (43@1.54)	1.54	43
4-Heptyn-2-ol (45@1.58)	1.58	45
4,4'-Diisothiocyanatostilbene-2,2'-disulfonic acid (76@1.59)	1.59	76
Methanesulfonyl chloride (79@1.61)	1.61	79
2-Propanol, 1,3-dichloro- (79@1.61)	1.61	79
2-Propanol, 2-methyl- (59@1.63)	1.63	59
3-Cyclohexylpropionamide (55@1.75)	1.75	55
Benzene, 1,2-bis(hexyloxy)-4-nitro- (43@1.78)	1.78	43
Glutaraldehyde (44@1.79)	1.79	44
1-Methoxy-5-trifluoroacetoxyhexane (45@1.85)	1.85	45
Difluorophosphoric acid (43@1.9)	1.9	43
Methane, dichloronitro- (83@1.95)	1.95	83
Di(n-hexyl)sulfone (42@1.99)	1.99	42
1,3-Hexadien-5-yne (78@2.22)	2.22	78
O-Butylisourea (41@2.26)	2.26	41
5-Hexen-1-ol (41@2.46)	2.46	41
2-Butanone, 3-methyl- (43@2.48)	2.48	43
Hydroxylamine, O-(2-methylpropyl)- (41@2.62)	2.62	41
Methyl methacrylate (41@2.77)	2.77	41
1-Nonen-4-ol (43@3)	3	43
Butane (43@3.26)	3.26	43
L-Cysteine sulfinic acid (64@3.38)	3.38	64
3,6-Dimethoxy-1,6-dimethyl-1,4-cyclohexadiene (153@3.57)	3.57	153
1,3,5-Cycloheptatriene (91@3.75)	3.75	91
Acetic acid (46@3.85)	3.85	46
Ethylene oxide (44@3.87)	3.87	44
N-Methyltaurine (44@4.03)	4.03	44
Acetic acid (45@4.1)	4.1	45
1,3-Dioxolane, 2-ethyl-4-methyl- (87@4.18)	4.18	87
Acetic acid (45@4.24)	4.24	45
4-Ethylbenzamide (133@4.34)	4.34	133
Pentanoic acid, 4-methyl- (45@4.46)	4.46	45
3-Hexen-2-one (83@4.49)	4.49	83
3-Hexene-2,5-diol (44@4.52)	4.52	44
Hexanal (44@4.58)	4.58	44
Propanedioic acid, propyl- (45@4.74)	4.74	45
Heptane, 2,3-dimethyl- (43@4.88)	4.88	43
Ethanol, 2-nitro-, propionate (ester) (44@4.88)	4.88	44
2-Hexanol, 3,4-dimethyl- (43@4.92)	4.92	43
Hexane, 2,3,4-trimethyl- (43@5.06)	5.06	43
Hexane, 2,3,4-trimethyl- (43@5.07)	5.07	43
Ethanol, 2-nitro-, propionate (ester) (45@5.26)	5.26	45
4-Pyridazinamine (39@5.39)	5.39	39
Propanamide, 2-hydroxy- (45@5.4)	5.4	45
Formic acid, 3-methylbut-2-yl ester (45@5.55)	5.55	45
Propane, 2-methoxy-2-methyl- (73@5.6)	5.6	73
Pentanoic acid (73@5.63)	5.63	73
Propanoic acid (45@5.72)	5.72	45
Butanoic acid (43@5.79)	5.79	43
2,4,6-Trimethyl-1-nonene (43@6.05)	6.05	43
Ethanol, 2-nitro-, propionate (ester) (45@6.06)	6.06	45
Ethylbenzene (91@6.16)	6.16	91
Hexane, 2,3,4-trimethyl- (43@6.27)	6.27	43
Hexane, 2,3,4-trimethyl- (43@6.28)	6.28	43
Argon (40@6.4)	6.4	40
p-Xylene (91@6.43)	6.43	91
1,3-Cyclopentadiene, 5-(1-methylethylidene)- (43@6.46)	6.46	43
p-Xylene (43@6.51)	6.51	43
Propanedioic acid, propyl- (45@6.65)	6.65	45
(S)-(+)-1,2-Propanediol (45@6.99)	6.99	45
Acetic acid, 2-phenylethyl ester (91@7.11)	7.11	91
Acetic acid, 2-phenylethyl ester (43@7.11)	7.11	43
Cyclohexanone (55@7.26)	7.26	55
Cyclohexanone (43@7.34)	7.34	43
Hexanal, 3-methyl- (41@7.51)	7.51	41
Heptanal (41@7.53)	7.53	41
Propanoic acid, 2,2-dimethyl- (57@7.71)	7.71	57
2-Pentanone, 4-hydroxy-4-methyl- (43@7.72)	7.72	43
?-Pinene(93@8.46)	8.46	93
Pentane, 2,2,3-trimethyl- (57@9.39)	9.39	57
Acetophenone (77@9.42)	9.42	77
Butane, 2,2-dimethyl- (43@9.55)	9.55	43
Pentane, 2,2,3,4-tetramethyl- (57@9.82)	9.82	57
Carbamic acid, methyl-, phenyl ester (94@10.1)	10.1	94
Propane, 2-methyl-1-nitro- (57@10.16)	10.16	57
Acetophenone (105@10.48)	10.48	105
Hexane, 2,3-dimethyl- (44@10.68)	10.68	44
2,4,6-Trimethyl-1-nonene (43@10.8)	10.8	43
3-carene(41@10.91)	10.91	41
5-Methyl-1,5-hexadien-3-ol (57@11.06)	11.06	57
Benzene, 1,4-dichloro- (146@11.17)	11.17	146
Heptane, 2,2,4,6,6-pentamethyl- (57@11.51)	11.51	57
Cyclohexene, 1-methyl-4-(1-methylethenyl)-, (S)- (68@11.69)	11.69	68
1-Hexanol, 2-ethyl- (57@11.75)	11.75	57
Decane, 3,7-dimethyl(57@11.83)	11.83	57
Decane, 2,5,9-trimethyl- (57@11.96)	11.96	57
2-Hexanol, 3,4-dimethyl- (43@12.17)	12.17	43
Octane, 2,3,6,7-tetramethyl- (43@12.34)	12.34	43
Pentane, 2,2,3,4-tetramethyl- (57@12.47)	12.47	57
Hexane, 2,2,3-trimethyl- (57@12.53)	12.53	57
Hexane, 2,3,4-trimethyl- (43@12.6)	12.6	43
(S)-(+)-3-Methyl-1-pentanol (57@12.65)	12.65	57
Oxalic acid, allyl nonyl ester (43@12.78)	12.78	43
Hexane, 2,2,3-trimethyl- (57@12.88)	12.88	57
Acetophenone (105@12.9)	12.9	105
Pentane, 3-methyl- (57@12.96)	12.96	57
1-Propanol, 2,2-dimethyl- (57@13.09)	13.09	57
Pentane, 2,2,3,4-tetramethyl- (57@13.34)	13.34	57
Pentane, 2,2,3,4-tetramethyl- (57@13.44)	13.44	57
Pentane, 2,2,3,4-tetramethyl- (43@13.61)	13.61	43
Pentane, 2,2,3,4-tetramethyl- (43@13.65)	13.65	43
Octane, 2,3,6,7-tetramethyl- (43@13.82)	13.82	43
3-Ethyl-3-methylheptane (43@14.01)	14.01	43
Octane, 3,5-dimethyl- (43@14.08)	14.08	43
Nonanal(41@14.25)	14.25	41
Undecane, 4-methyl(43@14.52)	14.52	43
Pentane, 2,2,3,4-tetramethyl- (43@14.57)	14.57	43
1-Propanol, 2,2-dimethyl- (57@14.81)	14.81	57
DL-3-Methyl-2-butanol, pentafluoropropionate (43@15.61)	15.61	43
Butane, 2,2-dimethyl- (41@15.87)	15.87	41
2,5-Octadiyne, 4,4-diethyl- (41@16.02)	16.02	41
Propanoic acid, 2-hydroxy-, pentyl ester (41@16.03)	16.03	41
Cyclobutane-1,1-dicarboxamide, N,N'-di-benzoyloxy- (105@16.15)	16.15	105
Butane, 2,2-dimethyl- (41@16.35)	16.35	41
Naphthalene (128@16.68)	16.68	128
Octane, 3,5-dimethyl- (43@17.27)	17.27	43
2,3-Epoxyhexanol (73@17.42)	17.42	73
Z-2-Dodecenol (41@17.45)	17.45	41
Hexane, 2,3,4-trimethyl- (43@19.49)	19.49	43
1,3-Dioxolane-2-methanol (73@19.66)	19.66	73
Tridecane(43@20.26)	20.26	43
Pentane, 2,2,3,4-tetramethyl- (43@20.67)	20.67	43
Pentane, 2,2,3,4-tetramethyl- (57@20.69)	20.69	57
Hexane, 2,3,4-trimethyl- (43@20.85)	20.85	43
3,4-Hexanedione, 2,2,5-trimethyl- (43@21.12)	21.12	43
Pentane, 3,3-dimethyl- (43@21.36)	21.36	43
Pentane, 2,2,3,4-tetramethyl- (43@23.07)	23.07	43
Nonane, 1-iodo- (43@25.37)	25.37	43
3,4-Hexanedione, 2,2,5-trimethyl- (43@26.54)	26.54	43
Formamide, N,N-dimethyl- (44@36.18)	36.18	44
Decane, 2,5,9-trimethyl- (57@38.35)	38.35	57
Sulfurous acid, 2-ethylhexyl isohexyl ester (57@39.45)	39.45	57
Nonadecane (57@39.61)	39.61	57
1,4-Dichlorobenzene-D4(150@11.67)	11.67	150
Benzene, fluoro-(96@2.35)	2.35	96
Benzene, 1-bromo-3-fluoro-(95@8.24)	8.24	95
Toluene-D8(98@3.66)	3.66	98
METABOLITES_END
#END