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
3OC12-HSL	0.000294479	0.00019321	0.000209311	0.010902656	0.008995582	0.022971965	0.008839284	0.004335335	0.000362266	0.002589768	0.005065984	0.005087014	0.005544863	0.000852132	0.000469541	0.000873666	9.49E-05	0.00082723	0.001524874	0.001929107	8.64E-05	0.000752644	0.001078102	0.002861889	0.001426287	0.000151211	0.000136747	0.00010484	0.019321626	0.022153653	0.005854162
3OC8-HSL	0.00094546	0.00075429	0.000675506	0.003323985	0.003967878	0.026611879	0.013845196	0.005539818	0.009867831	6.85E-06	6.29E-06	6.32E-06	6.24E-06	0.000347156	0.000300941	0.000354094	0.000502129	0.000373377	0.000638693	0.000167497	0.000179923	0.000260661	2.41E-06	3.35E-06	2.20E-06	0.001840653	0.002579279	0.002800198	0.012111611	0.006555019	0.002640044
3OHC12-HSL	0.009624453	0.006314686	0.00684091	0.007074364	0.006846158	0.007074364	0.018252829	0.009126414	0.009126414	0.020159505	0.01251134	0.009491361	0.011009979	0.00225088	0.002114463	0.002325909	0.003101213	0.002537356	0.003672489	0.003418839	0.003686983	0.003590189	0.005222031	0.005222031	0.004219019	0.006653069	0.006016688	0.004612794	0.01371175	0.021226325	0.009712571
7-dehydrocholesterol	0.009369481	0.006147397	0.00665968	0.269426414	0.106502013	0.00015948	0.000382751	0.000191376	0.000191376	0.065501354	0.000217472	0.000164979	0.000191376	0.00219125	0.002058447	0.002264291	0.003019055	0.002470136	0.003575197	0.008646258	0.009324396	0.009079603	0.010930791	0.010930791	0.00883128	0.013926248	0.012594173	0.009655532	0.274775102	0.171463195	0.003434945
Adenosyl Methionine	0.028614435	0.061557165	0.038548799	11.20127686	12.63856148	8.861248532	13.02268688	1.956992574	1.638730433	4.132360032	1.452420456	1.516949063	2.363586716	0.366452196	0.199484924	0.159741529	0.627190625	0.427817975	0.84315432	0.832922962	0.944922597	1.291264116	1.052333391	1.51876692	1.212514066	0.582994399	1.229993079	1.466551174	13.41152822	7.656764818	13.25723409
Agmatine	0.00780309	0.00803337	0.002310783	0.02082292	0.031249873	1.66E-05	1.029274033	0.198782623	2.106669961	0.153832224	1.37E-05	0.010390027	0.008155484	0.03950511	0.024089686	0.044270224	0.033735672	0.033476669	0.044786779	0.028038214	0.019658163	0.047871742	0.069450681	0.091093722	0.043758316	0.098285395	0.075202475	0.091286961	0.051982448	0.063743094	0.026638252
C14-HSL	0.024319103	0.019698354	0.014699563	0.031940033	0.027543113	0.045727182	0.224436422	0.028507336	0.034505895	0.133494099	0.035357533	0.033462916	0.030121749	0.005803593	0.005277649	0.006746047	0.008634142	0.00644899	0.011522977	0.01392455	0.019290595	0.013531025	0.011637433	0.01612436	0.009996911	0.015754024	0.06202021	0.061704678	0.121014644	0.16323436	0.074330939
Carotene	0.000530981	0.000348381	0.000377413	2.950290987	0.693178446	0.000641602	5.231575942	0.000769922	0.000769922	2.758041798	0.000874912	0.000663726	0.000769922	0.000124181	0.000116655	0.00012832	0.000171094	0.000139986	0.000202611	0.000174982	0.175714011	0.178177297	0.22927415	0.000290537	0.383416619	0.000370155	0.000334749	0.000256641	3.654504572	2.883228683	2.2141041
Desthiobiotin	0.000595173	0.000390498	0.00042304	0.00222358	0.002585344	0.001864065	0.006567507	0.001764082	0.000472796	0.002544665	0.000187898	0.000142543	0.00016535	0.000139194	0.000130758	0.000143833	0.000191778	0.000156909	0.000227105	4.26E-05	4.60E-05	4.48E-05	0.00052155	0.000529634	0.000428627	0.000109384	9.89E-05	7.58E-05	0.002360618	0.001677009	0.00206247
Glutathione	0.000975517	0.000640045	0.000693382	0.486045496	1.277703429	0.001178749	0.197435797	0.098717898	0.098717898	0.079611208	0.001607385	0.001219396	0.001414499	0.000228145	0.000214318	0.00023575	0.000314333	0.000257182	0.000372237	0.137691852	0.166990643	0.1780446	0.293356456	0.315593451	0.221636498	0.036484558	0.032994731	0.02529596	0.619995528	0.001140725	0.695552774
Hydroxo B12	0.001125286	0.00073831	0.000799836	0.402475409	0.365846177	0.305797383	7.99E-05	4.00E-05	4.00E-05	0.025997559	0.237400761	0.193189535	0.260996908	0.000263172	0.000247222	0.000271944	0.000362592	0.000296666	0.000429386	0.000476253	0.000513607	0.000500123	0.00145518	0.00145518	0.001175679	0.001853955	0.001676621	0.001285409	0.400204789	0.261422262	0.3295149
IAA	0.060253792	0.047430614	0.042751685	0.300525791	0.128706502	0.208310133	2.838322643	0.339878789	0.733798482	0.175765564	0.049152515	0.051860333	0.048077993	0.029789892	0.027818186	0.024167876	0.016870743	0.014129644	0.025693933	0.040989112	0.034467856	0.033122433	0.065697498	0.040885981	0.012450118	0.10954593	0.191895756	0.135145102	0.629331743	0.361338416	0.653256558
Indole 3 acetamide	0.00041209	0.00017493	0.000164587	0.004489822	0.001881444	0.003762736	0.025809919	0.004598811	0.009289786	0.056865075	5.12E-06	3.10E-06	4.32E-06	0.00029969	0.000351844	0.000469318	0.00084581	7.04E-05	0.000485467	0.000482956	0.000821498	0.000382239	0.000318971	0.000767589	0.001105656	0.001118346	0.00313148	0.002114217	0.007242372	0.004606118	0.009796374
Indole 3 methyl acetate	0.002457949	0.001612681	0.001747072	0.011390696	0.01161007	0.002216527	0.075061076	0.033729988	0.023037059	0.031664732	0.001119825	0.000849522	0.000985446	0.000574843	0.000540004	0.000594004	0.000792006	0.000648005	0.000937902	0.002575235	0.002777214	0.002704304	0.000732817	0.000732817	0.000592062	0.000933637	0.007103397	0.002908126	0.02761963	0.013992498	0.001159359
Isobutyryl-L-carnitine	0.153254465	0.177578187	0.142476783	0.87131434	0.659320551	0.667089913	3.816093384	0.782727849	1.071013158	2.070364262	0.187022222	0.15241608	0.258353557	0.079263674	0.125733104	0.167845838	0.144351493	0.070821195	0.112692281	0.086862366	0.136170181	0.109321853	0.25142549	0.186078894	0.257476103	0.246270937	0.256618355	0.232131107	0.59643787	0.571825658	0.551233291
Kynurenine	0.053488633	0.022705661	0.021363085	0.073838611	0.044296624	0.067886016	0.679197745	0.053335843	0.068819893	0.102867365	0.057818893	0.034956985	0.04882161	0.007418978	0.012630073	0.013911581	0.019707965	0.009136533	0.014381482	0.00892658	0.016282334	0.01062999	0.024646487	0.01891213	0.020293644	0.032797122	0.026177897	0.017442289	0.074563012	0.103659945	0.115515032
Methylthioadenosine	0.001828888	0.002555585	0.001840518	0.262013668	0.122662283	0.165355179	0.060241613	0.056690887	0.031975074	0.102784568	0.059859305	0.033563058	0.069272618	0.004777824	0.00979383	0.011480258	0.023847922	0.007698141	0.013145274	0.013032299	0.022123851	0.014848272	0.056244827	0.02757536	0.024297303	0.021779586	0.039654918	0.032226124	0.108801719	0.167345146	0.000393231
Phenylalanine	0.676193182	1.29305499	1.008691052	52.32495506	45.49025419	37.67366917	134.2120597	14.17085386	7.289807701	45.40138067	30.05946889	25.77788591	42.55269784	5.423392677	5.31648311	6.593825308	9.700715372	6.650128047	10.28333442	9.738905352	13.62396048	15.01505389	18.62142108	20.4743036	17.13862985	12.46662342	14.79386327	14.6663741	66.98031361	65.4176683	71.8247896
Pyridoxal	0.013611595	0.010859356	0.009725119	0.030197889	0.026664199	0.039020294	0.341925537	0.060055909	0.036332314	0.10380266	0.023365053	0.041782821	0.050551615	0.004997929	0.004332593	0.005097816	0.007229049	0.00537544	0.009195132	0.0038976	0.004186748	0.006065481	0.011441488	0.007022064	0.010222169	0.01464396	0.011250665	0.015871569	0.060271966	0.04306134	0.048258762
RP B12	0.004508676	0.002958181	0.003204696	0.107192373	0.128964586	0.114887877	0.020810415	0.010405207	0.010405207	0.008391296	0.069999664	0.052353007	0.090068022	0.001054448	0.000990542	0.001089597	0.001452796	0.001188651	0.001720416	0.001288916	0.001390008	0.001353516	0.002183872	0.002183872	0.001764409	0.002782337	0.0025162	0.001929087	0.10447481	0.092163902	0.080497891
Sulfurol	0.000147627	9.69E-05	0.000104931	0.002437448	0.00316085	0.000232197	1.86E-06	9.30E-07	9.30E-07	7.50E-07	0.002414804	0.000480448	0.001901219	3.45E-05	3.24E-05	3.57E-05	4.76E-05	3.89E-05	5.63E-05	5.34E-05	5.76E-05	5.61E-05	6.00E-05	6.00E-05	4.85E-05	7.65E-05	6.92E-05	5.30E-05	0.003195157	0.002420997	0.001893684
Tryptophan	0.240040244	0.315762338	0.26659941	14.74825134	8.92349932	7.968918412	40.9180622	5.846094047	2.028131552	14.60286999	4.508724255	2.955239412	5.603282137	0.703783079	0.961166022	1.126701079	1.615746007	0.715155333	1.159524814	1.000908803	1.827647671	1.645988478	2.861822431	1.704281504	2.781795742	1.749188207	2.509360856	1.728686343	7.821637519	11.99363256	12.61330052
Vitamin B1	2.58E-05	1.59E-05	1.14E-05	0.807251299	0.794351556	2.000860551	0.089094351	3.96E-05	4.78E-05	0.011682092	0.6463021	0.525239092	0.584858089	2.69E-06	7.20E-06	5.51E-06	2.20E-05	0.001501214	0.003023933	4.03E-06	0.004112187	0.004956497	8.56E-06	8.29E-06	4.82E-06	8.16E-06	0.007698824	0.003082361	0.816387912	0.620931067	0.556161599
Vitamin B2	0.003751476	0.002072677	0.003938633	0.077952286	0.082232243	0.037373478	0.659269466	0.063411972	0.047647154	0.177242093	0.020571456	0.015453901	0.011779204	0.006295326	0.001529978	0.00307825	0.004122857	0.005244905	0.005919769	0.005658578	0.010009624	0.021203228	0.014919003	0.00608861	0.011189344	0.006232172	0.019228698	0.015458871	0.032961691	0.029544929	0.036166395
Vitamin B5	0.001228955	0.00464601	0.003781638	0.066785491	0.059698242	0.079092083	0.003077292	0.050180261	0.001196359	0.101732857	0.019039398	0.030828531	0.034431483	0.008038488	0.005345397	0.004485114	0.008917273	0.007245442	0.014075187	0.009608382	0.010995146	0.018619328	0.018520475	0.027655813	0.016609494	0.000949031	0.000883606	0.000913817	0.082775948	0.053762192	0.065188997
Vitamin B6	0.026749093	0.011354858	0.01068345	0.013705695	0.008222202	0.012600792	0.045400396	0.006913892	0.00892108	0.024349905	0.033865007	0.020474597	0.028595224	0.003710152	0.028959132	0.018358462	0.044059806	0.016643361	0.019241286	0.027056407	0.050363414	0.022604965	0.067091994	0.00659109	0.028897205	0.143966313	0.131812942	0.078699148	0.108217846	0.170385215	0.165451758
Xanthine	0.385162744	0.575541352	0.376452573	3.82420614	3.617976832	1.732643152	12.8917619	4.013975925	2.503160867	4.0254857	0.459728526	0.331418353	0.563327172	0.401590246	0.596412655	0.292430895	0.357887525	0.404594861	0.39070229	0.601626036	1.271785798	0.866956208	0.533779344	0.406194423	0.537365871	0.701697275	1.365964228	0.794513906	1.235800748	1.900847439	1.595140348

metabolite_name	mz	RT_minute	Empirical_Formula	PubChem_Formula	PubChem_Code	KEGG_Code
3OHC12-HSL	300.217484	9.275	C16H29NO4	NA	NA	NA
Sulfurol	144.048311	1	C6H9NOS	NA	NA	cpd:C04294
7-dehydrocholesterol	367.336475	13.89	C27H44O	C27H44O	439423	cpd:C01164
Agmatine	131.129671	0.62	C5H14N4	C5H14N4	199	cpd:C00179
Carotene	536.4382	16.42	C40H56	C40H56	5280489	cpd:C02094
RP B12	678.2894	5.02	C63H88CoN14O14P	C63H88CoN14O14P	5311498	cpd:C02823
Desthiobiotin	215.139568	4.5	C10H18N2O3	C10H18N2O3	643	cpd:C01909
Glutathione	308.091634	0.87	C10H17N3O6S	C10H17N3O6S	124886	cpd:C00051
Hydroxo B12	664.7861	4.35	C62H89CoN13O15P	C62H90CoN13O15P-2	70678542	cpd:C08230
Indole 3 acetamide	175.087138	4.02	C10H10N2O	C10H10N2O	397	cpd:C02693
IAA	176.071154	5.41	C10H9NO2	C10H9NO2	802	cpd:C00954
Indole 3 methyl acetate	190.086804	7.31	C11H11NO2	NA	NA	cpd:C20635
Isobutyryl-L-carnitine	232.154884	1.3	C11H21NO4	NA	NA	NA
Kynurenine	209.092618	1.27	C10H12N2O3	C10H12N2O3	161166	cpd:C00328
Phenylalanine	166.086804	1.15	C9H11NO2	NA	NA	cpd:C00079
Tryptophan	205.097703	2.07	C11H12N2O2	NA	NA	cpd:C00078
Methylthioadenosine	298.097387	2.1	C11H15N5O3S	NA	NA	cpd:C00170
3OC12-HSL	298.201834	9.75	C16H27NO4	C16H27NO4	127864	NA
3OC8-HSL	242.139234	5.28	C12H19NO4	NA	NA	cpd:C11841
C14-HSL	312.253869	11.4	C18H33NO3	NA	NA	NA
Vitamin B5	220.118498	1.17	C9H17NO5	C9H17NO5	6613	cpd:C00864
Pyridoxal	168.066069	0.86	C8H9NO3	C8H9NO3	1050	cpd:C00250
Vitamin B6	170.081719	0.88	C8H11NO3	C8H11NO3	1054	cpd:C00314
Vitamin B2	377.146111	4.39	C17H20N4O6	C17H20N4O6	493570	cpd:C00255
Adenosyl Methionine	399.145066	0.71	C15H22N6O5S	C15H22N6O5S	34755	cpd:C00019
Vitamin B1	265.112308	0.69	C12H17N4OS	C12H17N4OS+	1130	cpd:C00378
Xanthine	153.041251	1.11	C5H4N4O2	C5H4N4O2	1188	cpd:C00385