metabolite_name	Meltwater_A	Meltwater_B	Meltwater_C	Meltwater_T-S_A	Meltwater_T-S_B	Meltwater_T-S_C	Sea ice_1_A	Sea ice_1_B	Sea ice_1_C	Sea ice_2	Sea ice_T-S_A	Sea ice_T-S_B	Sea ice_T-S_C	SW_08_A	SW_08_B	SW_08_C	SW_12_A	SW_12_B	SW_12_C	SW_15_A	SW_15_B	SW_15_C	SW_17_A	SW_17_B	SW_17_C	SW_19_A	SW_19_B	SW_19_C	SW_T-S_A	SW_T-S_B	SW_T-S_C
Acetylglutamic acid	0.140956935	0.075504812	0.064222266	0.05148774	0.061926737	0.080787972	0.282950746	0.127845175	0.119482648	0.690710676	0.097243661	0.085333378	0.079172996	0.120026157	0.098166536	0.183624406	0.280293431	0.148105249	0.246713322	0.249212515	0.305162372	0.361539561	0.446235019	0.41889275	0.516851845	0.370084709	0.339545783	0.407250114	0.908413571	0.955428271	1.351403478
Aconitic Acid	0.026116082	0.017134986	0.018562901	0.129406874	0.229699329	0.056782311	0.49970538	0.148031352	0.11869357	0.171283273	0.04246589	0.065877097	0.062464834	0.032025836	0.005737624	0.013267053	0.008415182	0.006885149	0.009965347	0.050011695	0.018438982	0.032028309	0.019364835	0.019364835	0.01564537	0.024671544	0.022311658	0.017105604	0.311841796	0.109231301	0.186900591
ADP	0.000317579	0.000208366	0.00022573	0.503571482	2.364900201	0.000383741	0.582518468	1.059608	0.291259234	0.234886479	0.975849254	5.833040777	2.844992567	0.048448632	6.98E-05	7.67E-05	0.000102331	8.37E-05	0.000121181	0.000104657	0.000112865	0.000109902	0.20920793	0.20920793	0.1690247	0.26653895	0.24104392	0.184800338	0.000371362	0.000371362	0.000295185
Amino Propanesulfonic Acid	0.005128587	0.00336491	0.003645319	1.97E-05	1.90E-05	1.97E-05	4.72E-05	2.36E-05	2.36E-05	1.90E-05	2.68E-05	2.04E-05	2.36E-05	0.001199428	0.001126735	0.001239408	0.001652545	0.001352082	0.001956961	5.37E-06	5.79E-06	5.64E-06	8.91E-06	8.91E-06	7.20E-06	1.14E-05	1.03E-05	7.87E-06	0.063463071	0.074440046	0.11628201
AMP	0.804536763	0.853375987	0.980493421	21.42341489	26.47775497	36.08083814	295.3145403	29.43468665	25.82154597	41.31105182	7.330309549	8.873511733	9.831508154	1.849517199	2.017454579	2.778567418	9.298739874	4.63026967	8.502919534	7.294154596	5.248115507	7.41599437	15.13377769	16.43848296	12.90642915	8.466758211	6.3811058	8.808255461	70.96487209	43.54081234	41.59770995
cAMP	9.25E-06	6.07E-06	6.57E-06	1.932901626	1.598791995	0.218211155	0.282193399	1.34E-05	1.34E-05	0.116085232	1.52E-05	1.16E-05	1.34E-05	0.015786738	0.044130119	2.23E-06	0.012844555	0.052719606	0.016429685	0.035040813	0.092313943	0.085614338	0.123153561	0.028939854	0.056613514	0.147156973	0.33443395	0.186027171	0.159835845	0.640818081	0.890862768
cGMP	0.0337587	0.022149373	0.023995154	1.223401708	0.980632981	0.225780959	0.476618216	7.00E-05	7.00E-05	0.114348461	7.95E-05	6.03E-05	7.00E-05	0.01555947	0.032410235	0.008158353	0.010877803	0.008900021	0.012881609	0.029621448	0.031944699	0.031106055	0.02553574	0.02553574	0.02063101	0.032533515	0.09345007	0.056989	0.137313219	0.297942329	0.444808014
Citric Acid	7.367161743	4.833658157	5.236463004	18.72648823	31.59165097	9.662002638	50.57949283	11.28040641	16.41508328	11.62089058	3.456188567	2.621936154	3.041445939	1.722965246	1.61854311	1.780397421	2.373863228	1.942251732	2.811153823	9.720461241	1.595548066	3.799976538	1.781240148	11.8945259	1.9513133	1.660809209	1.593011814	14.42303578	62.88313179	9.922996632	22.29911346
Cysteic Acid	0.752599754	1.455253097	1.625133792	1.490591468	1.491851153	1.040915347	21.15529629	7.543713142	2.806197386	10.17706699	0.219042399	0.17781218	0.234252327	0.116974015	0.107315095	0.117804088	0.156085197	0.106900163	0.158694065	0.21980396	0.259269669	0.261957045	0.417614843	0.364751686	0.367233793	0.446622666	0.484431215	0.447894635	0.667442252	0.589706011	0.576027351
Cysteinesulfinic acid	2.31E-05	1.52E-05	1.65E-05	0.133917452	0.046101313	2.80E-05	0.423075391	0.248910819	0.275241976	0.106139641	3.81E-05	0.09028784	0.0467738	0.013552325	0.00676279	0.018125591	0.034169603	0.003192021	0.023046276	0.016251811	0.006450424	0.014376234	0.039576434	0.033856832	0.030578262	1.61E-05	1.46E-05	1.12E-05	0.091258767	0.075805135	0.157079196
DHAP	0.061650948	0.040449717	0.043820526	4.822411328	4.729272133	0.71064938	0.863602895	0.356629045	0.448840031	0.757413647	0.605392591	0.4743821	0.6222382	0.413069568	0.117454164	0.047021466	0.237859231	0.226762217	0.613699854	0.542246268	0.490431338	0.63772082	0.744134325	1.257445464	1.149992889	0.363104696	1.152437212	1.419685098	6.862249785	3.91809701	7.243452567
DHPS	2.480984371	5.623863173	5.921575864	67.64336813	60.31414606	46.37719555	162.9403992	60.51937296	16.89226378	65.97924124	20.79913872	16.22770126	49.41745404	4.333529217	3.579380101	4.003494065	17.15620011	7.095042971	14.33648422	15.55748876	17.27875258	18.06495126	33.43106185	26.82604543	36.19051774	34.55341316	35.22151366	29.60275203	83.61909226	73.65361013	115.5334059
Ethyl Dihydroxybenzoate	0.054895033	0.036017103	0.039018528	0.122155108	0.11821462	0.122155108	0.135708634	0.123862122	0.190768294	0.111188385	0.110183605	0.083587563	0.096961573	0.012838355	0.012060272	0.02752072	0.0176884	0.014472327	0.020946789	0.077642885	0.083732523	0.081534295	0.059864411	0.059864411	0.048366064	0.076269562	0.068974213	0.05288023	0.200753311	0.16571324	0.14111342
FAD	0.000318589	0.000209029	0.000226448	2.250775767	2.104484671	1.040051463	0.696497638	0.000461954	0.000461954	0.490278735	0.290569213	0.24474415	0.000461954	7.45E-05	7.00E-05	7.70E-05	0.163173528	0.203419447	0.304336665	0.354228607	0.495945235	0.403440399	0.638656087	0.541433025	0.547093245	0.481269696	0.485226685	0.846189288	1.934261986	1.129224773	2.130500355
Fructose 6 phosphate	0.405595535	1.250774029	1.306584213	89.79152393	79.15648079	10.26628577	42.16423516	11.22241684	5.994975388	13.25413086	9.924286885	10.782686	17.3953864	5.285306899	4.55228417	3.931488499	5.725366783	4.081609358	7.391945175	7.13802357	9.733669221	11.26617374	12.11841532	10.26709485	12.81240837	6.432169681	16.91004172	14.34240726	46.17155814	38.65246364	84.54533356
Gluconic Acid	0.312590297	0.562636607	0.496142081	10.09811734	7.446639954	6.659820649	29.24457348	6.089723124	6.523746597	4.726165239	0.66776685	0.705668204	1.011037671	0.398237615	0.381746232	0.354148513	0.583882243	0.342529485	0.561299351	0.565316248	0.812145526	0.857514096	0.99378249	0.979502638	1.322179541	0.935091224	1.459970762	1.589515836	6.958740624	4.66926956	11.09906704
Glucose 1 phosphate	0.249657947	0.757867286	0.804247537	56.13194824	48.41877936	6.318866542	26.80378435	7.047703296	3.77230486	8.381155761	6.338183323	6.419582323	10.59578539	3.349637637	2.880421419	2.419818783	3.325389504	2.608960062	4.549718963	4.393431015	5.939081137	6.690113433	7.413370432	6.250888154	7.788834293	4.126019856	10.21416383	9.001231206	27.95236431	23.79046958	51.83442838
Glucose 6 phosphate	0.471147385	1.344909029	0.964334314	83.43975169	47.04813457	11.19799535	37.29112139	8.318397584	4.843216883	12.63245272	9.922242762	10.29228732	13.73658083	3.323028788	0.013060383	3.618543515	7.325784714	4.18732097	8.019579138	0.22866482	10.29959773	9.572450431	14.00166394	15.70771998	0.019031647	8.265484408	0.021082649	17.15656036	51.70693028	0.494986891	124.1068408
glycerol 3 phosphate	0.802222368	1.069469175	0.922423397	7.407145456	3.880935504	0.218093155	19.02429352	9.420940381	6.195979192	11.93920551	25.67108493	24.26783391	35.95925039	5.627674586	7.013924178	5.438668307	9.161684459	9.809295129	9.530867347	0.122294577	24.96743256	15.01317837	30.65642214	0.326067591	19.1486647	0.366766394	24.09157448	25.30367388	18.42123346	26.90790107	36.55675164
GMP	0.652142661	0.454320886	0.697560412	8.369984785	6.811369098	0.012202302	366.7273999	26.58580469	22.17100167	32.61749398	3.726047643	4.636928563	4.701890378	1.028962272	1.185532965	1.198800802	2.071943534	1.548337014	2.182007139	1.789451186	2.506682304	2.66351651	3.283219142	3.310653654	3.274557501	2.645632761	2.828591672	3.141202436	16.59114409	17.26944688	15.78299593
Inosine	0.098154019	0.241847563	0.195332886	12.05319901	8.073762776	3.808267767	31.78027631	3.696857032	1.325224476	13.39598882	7.13179569	4.629159717	10.68101379	1.678594333	1.479159382	1.465362171	1.983314352	2.425799401	2.20079495	3.653170496	5.394995153	5.862102358	6.882690259	3.621770334	7.80980443	9.010068658	13.26155604	11.53392559	3.887434283	9.83410153	14.20462085
Isethionic Acid	0.346881999	0.903653455	1.002973691	126.3931013	122.2972685	93.64303234	123.9586429	60.40586748	41.56116231	57.32264166	62.26163081	61.28083839	70.47402984	11.57641887	10.24281548	11.88645437	12.40550402	9.467120186	12.472261	12.2404942	12.47760076	11.7785933	17.51368973	16.6629626	17.43490035	17.71728786	17.68086936	18.9021663	157.1788206	105.5443989	100.9198776
Ketoglutaric Acid	0.27487817	0.277760394	0.286536395	2.638490567	6.780842228	2.311844255	13.19545072	2.782336663	1.583665916	5.474444209	1.305530139	1.051274234	1.685943028	0.836532482	0.8463305	1.187450089	1.242186782	1.326166507	2.385433654	1.530727019	1.89945547	2.252587547	4.089111169	3.845023999	3.324135264	2.253185664	1.350308616	2.915183611	2.742874261	1.687192909	2.680164883
L-Pyroglutamic acid	1.251323505	1.588721504	2.059635479	21.22874293	8.46955829	8.745076911	50.13696717	7.438480656	5.454231355	34.61221012	6.217035945	2.240922839	9.096380118	5.801768151	3.73284018	3.462657856	2.371373077	1.745445599	2.272955803	3.069881042	3.805624059	3.69533964	6.059869206	3.033368482	6.442168414	4.430859418	8.268970965	6.533404011	8.997415703	10.20277224	14.9487989
N-acetyltaurine	0.000647834	0.000414986	0.000460951	0.016354235	0.011504754	0.007809878	0.238009907	0.161258436	0.04406988	0.066926256	0.066467006	0.054190717	0.10050216	0.018143877	0.019970429	0.023166846	0.040312437	0.018842338	0.027587507	0.029706079	0.036207049	0.029472339	0.054995867	0.040897057	0.049593464	0.051588027	0.057628012	0.044657389	0.121735721	0.101851395	0.11491005
NAD	0.000375625	0.000246451	0.000266988	0.00045388	0.000439239	0.00045388	0.001089313	0.000544657	0.000544657	0.000439239	0.454522066	0.807758505	0.686724743	8.78E-05	8.25E-05	9.08E-05	0.000121035	9.90E-05	0.000143331	0.051786933	0.055848654	0.05438246	0.000205531	0.000205531	0.000166054	0.000261854	0.000236807	0.000181552	0.000439239	0.000439239	0.000349139
Orotic Acid	0.006789997	0.003790858	0.003048392	0.151528496	0.080951439	0.085213711	0.277336557	0.085869302	0.033048508	0.122475853	0.029188951	0.023633537	0.054908007	0.014383715	0.016687956	0.015791656	0.043338907	0.027409704	0.051378128	0.040511245	0.061533604	0.05902369	0.104888785	0.084148905	0.090971203	0.067806646	0.081647591	0.103357485	0.15501236	0.109914122	0.290918994
PEP	5.28E-05	3.46E-05	3.75E-05	0.287037671	0.593213739	6.38E-05	0.313898971	0.071466415	0.384978841	0.12358635	8.70E-05	0.27967957	0.167794941	0.095189311	1.16E-05	0.025015963	0.028259028	0.024695871	0.230078024	0.181985767	0.036096287	0.3366884	0.04896563	0.332980324	0.091340957	0.073636366	0.091132417	0.719698933	1.27070316	0.471334187	1.02301042
Phosphoglyceric Acid	0.047070998	0.030883686	0.033457327	0.909845223	1.559239638	6.86E-05	1.957349221	0.544294662	0.722451623	0.14909018	0.034975107	0.430509909	0.333131193	0.051684074	0.019392255	0.021056906	0.118937351	0.100457052	0.229922074	0.237125842	0.133421891	0.405522811	0.310794932	0.416594991	0.240332373	0.088346591	0.378571786	0.810101413	1.911501763	1.316090696	1.85995535
Propionylglycine	0.049066726	0.032193101	0.034875859	0.02580969	0.02497712	0.02580969	0.075643051	0.037821525	0.037821525	0.03050123	0.040214441	0.030507507	0.035388708	0.011475283	0.010779811	0.011857792	0.015810389	0.012935773	0.01872283	0.054657039	0.058943865	0.057396413	0.028521929	0.028521929	0.023043632	0.036338035	0.032862223	0.025194371	0.180815485	0.174106843	0.356172262
Resorcylic Acid	0.002401204	0.001575451	0.001706738	0.00590932	0.010355003	0.019426479	0.324536889	0.072728659	0.039115601	0.007144135	0.008759151	0.006644873	0.007708053	0.017766972	0.000527537	0.00432218	0.004199867	0.002272537	0.012319517	0.021602378	0.001953056	0.023797572	0.010787953	0.027628788	0.059935666	4.65E-06	0.028767513	0.05533887	0.049709151	0.019221407	0.063328109
Ribose 5 phosphate	0.000103066	0.037175636	0.061774108	5.982078964	5.661739368	0.493627674	11.35847908	3.531443754	2.824971782	3.941389585	0.925540214	1.036066775	1.523302636	0.568866503	0.308678135	0.463281836	0.958619593	0.842374993	1.31322324	1.378748299	1.66550097	1.890774764	2.644807017	3.024305557	2.331025708	2.290349371	2.71952026	3.43303928	6.138027444	4.285065678	6.818992866
Taurine	0.262498413	0.655807532	0.755983802	17.91134576	20.84486862	16.93029311	69.31530089	23.74323947	22.47171079	39.40520386	55.99364486	51.82709425	63.99162601	15.59487202	13.84941634	17.61220374	28.29511883	19.87198718	26.52015958	29.63852925	30.03029008	27.31966018	48.9754337	46.56818176	43.26482739	50.33338258	46.44329629	49.33227567	101.0503345	79.98123702	86.42079088
Threonic acid	0.370463253	0.937802838	0.90649717	41.55551575	30.96722974	24.12665772	47.4134046	13.30912676	12.48656747	12.54256251	13.20080959	13.87786271	15.68825876	6.457624186	3.9263113	4.794509085	13.41755097	7.873391287	12.78052561	17.77099919	13.54061973	18.88117549	38.61277015	37.40423997	38.61500853	24.59739824	27.15497089	34.17766016	69.79845343	44.27960018	58.56824648
UDP-glucosamine	0.000174031	0.211650859	0.37466611	8.669844079	8.798149755	7.3403163	40.76131254	5.771304281	4.191826692	8.077526955	1.778283579	1.750200952	3.078376512	0.641865249	0.457213166	0.776329625	1.695765532	1.108485416	1.843425482	2.173928305	2.059229325	2.391942157	3.940829748	3.88066414	3.836210461	3.377291017	3.867285697	3.977020069	8.3758084	5.919978939	9.324594095
UDP-glucose	0.000148167	0.170170449	0.060318526	5.564987093	6.838935309	6.896239418	13.52679325	3.797478365	3.784762968	4.389321018	1.755168414	1.238119503	1.519418164	0.346954495	0.21351488	0.170455958	0.753303175	0.867442328	1.554798103	1.425515132	1.577477365	1.590438085	1.961983964	3.318798537	2.565155973	2.136675551	2.023346436	3.246619213	13.63771691	5.845591231	15.48038868
Uridine	0.894472886	1.266557319	1.605964859	23.07392377	15.11363725	10.1898406	122.2448149	14.02018716	9.081859822	23.23019692	6.526515523	4.988239605	8.224335793	0.84472713	0.927604259	0.51641164	0.787679814	0.559327435	0.886917622	0.932468854	1.38647046	1.561482966	1.67749324	1.19498083	2.371895412	2.962510532	5.55468822	2.600838981	6.06591857	8.147251591	9.690155903

metabolite_name	mz	RT_minute	Empirical_Formula	PubChem_Formula	PubChem_Code	KEGG_Code
DHPS	155.001422	10.67	C3H8O5S	NA	NA	cpd:C19675
Resorcylic Acid	153.018785	4.08	C7H6O4	C7H6O4	3469	cpd:C00628
Ketoglutaric Acid	145.0137	10.845	C5H6O5	NA	NA	cpd:C00026
cAMP	328.044698	4.06	C10H12N5O6P	NA	NA	cpd:C00575
cGMP	344.039613	8.8	C10H12N5O7P	NA	NA	cpd:C00942
Amino Propanesulfonic Acid	138.022491	11.49	C3H9NO3S	NA	NA	cpd:C03349
Phosphoglyceric Acid	184.985118	14.755	C3H7O7P	C3H7O7P	724	cpd:C00597
L-Pyroglutamic acid	128.034768	7.97	C5H7NO3	NA	NA	cpd:C01879
ADP	426.021596	12.09	C10H15N5O10P2	NA	NA	cpd:C00008
AMP	346.055262	11.585	C10H14N5O7P	C10H14N5O7P	6083	cpd:C00020
Aconitic Acid	173.008615	14.21	C6H6O6	C6H6O6	643757	cpd:C00417
Citric Acid	191.01918	15.65	C6H8O7	C6H8O7	311	cpd:C00158
Fructose 6 phosphate	259.021897	13.51	C6H13O9P	NA	NA	cpd:C00085
Gluconic Acid	195.05048	10.79	C6H12O7	NA	NA	cpd:C00257
Glucose 1 phosphate	259.021897	13.45	C6H13O9P	NA	NA	cpd:C00103
Glucose 6 phosphate	259.021897	14.12	C6H13O9P	C6H13O9P	99058	cpd:C00092
DHAP	168.990203	12.86	C3H7O6P	C3H7O6P	668	cpd:C00111
Ribose 5 phosphate	229.011333	13.29	C5H11O8P	NA	NA	cpd:C00117
Ethyl Dihydroxybenzoate	181.050085	2.08	C9H10O4	NA	NA	NA
FAD	784.149317	7.585	C27H33N9O15P2	C27H33N9O15P2	643975	cpd:C00016
glycerol 3 phosphate	171.005853	13.065	C3H9O6P	C3H9O6P	754	cpd:C00093
GMP	362.050178	13.85	C10H14N5O8P	NA	NA	cpd:C00144
Inosine	267.072946	7.57	C10H12N4O5	C10H12N4O5	135398641	cpd:C00294
Isethionic Acid	124.990857	7.2	C2H6O4S	NA	NA	cpd:C05123
Cysteic Acid	167.996671	12.15	C3H7NO5S	C3H7NO5S	72886	cpd:C00506
Cysteinesulfinic acid	152.001756	10.74	C3H7NO4S	C3H7NO4S	1549098	cpd:C00606
Acetylglutamic acid	188.055899	11.84	C7H11NO5	C7H11NO5	70914	cpd:C00624
N-acetyltaurine	166.017406	3.74	C4H9NO4S	NA	NA	NA
NAD	662.101304	10.6	C21H27N7O14P2	NA	NA	cpd:C00003
Orotic Acid	155.009283	4.195	C5H4N2O4	C5H4N2O4	967	cpd:C00295
PEP	166.974553	13.865	C3H5O6P	NA	NA	cpd:C00074
Propionylglycine	130.050419	5.52	C5H9NO3	NA	NA	NA
Taurine	124.006841	11.13	C2H7NO3S	C2H7NO3S	1123	cpd:C00245
Threonic acid	135.02935	10.37	C4H8O5	C4H8O5	151152	cpd:C01620
UDP-glucose	565.047204	13.59	C15H24N2O17P2	NA	NA	cpd:C00029
UDP-glucosamine	606.073753	12.75	C17H27N3O17P2	NA	NA	cpd:C00043
Uridine	243.061713	6.02	C9H12N2O6	C9H12N2O6	6029	cpd:C00299