view test-data/recal/recalibrants.tabular @ 3:e93401e2ad89 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit c16561e825cd376dec5f5c252dc8743ad1dc2ca4

"abundance"	"exp_mass"	"theor_mass"	"recal_err"	"orig_err"
115.054231533359	"C9H6"	115.05422664356	0.728984639913248	0.0424999510570841
117.069572629504	"C9H8"	117.06987670736	3.36888732269624	2.59740476844203
117.069742846604	"C9H8"	117.06987670736	1.91490980541242	1.14342612941356
117.070083035453	"C9H8"	117.06987670736	0.990949465277487	1.76243538306623
119.049041072813	"C8H6O"	119.04914126586	1.61309474232647	0.841610833463941
119.085478343665	"C9H10"	119.08552677116	1.17814571129887	0.406661466893596
121.028406955477	"C7H4O2"	121.02840582436	0.762138685010039	0.00934588037431393
121.028559025627	"C7H4O2"	121.02840582436	0.494343474380556	1.2658290090465
121.028559025773	"C7H4O2"	121.02840582436	0.49434468072811	1.26583021539405
121.064480614559	"C8H8O"	121.06479132966	3.33800169223651	2.56651911411759
121.064772496781	"C8H8O"	121.06479132966	0.927044769004804	0.155560330847126
121.064839051124	"C8H8O"	121.06479132966	0.377303668240503	0.394181194019159
121.101133005817	"C9H12"	121.10117683496	1.13340597227909	0.361921693424699
123.044127955122	"C7H6O2"	123.04405588816	0.185784534949134	0.585700475091766
123.044311353059	"C7H6O2"	123.04405588816	1.30472058698086	2.07620674688039
123.044312115776	"C7H6O2"	123.04405588816	1.31091931316403	2.08240547779882
123.08040073282	"C8H10O"	123.08044139346	1.10184255966829	0.330358256357986
123.080583711079	"C8H10O"	123.08044139346	0.384812149861727	1.15629760003515
123.080584214953	"C8H10O"	123.08044139346	0.38890600589622	1.16039145930252
123.116871592357	"C9H14"	123.11682689876	0.408467059606618	0.363017778564131
125.059595214589	"C7H8O2"	125.05970595196	1.65695989747293	0.885476022511153
125.059596220818	"C7H8O2"	125.05970595196	1.64891391487979	0.87743003366822
125.059782634153	"C7H8O2"	125.05970595196	0.158320363837114	0.613164667335975
125.059782634211	"C7H8O2"	125.05970595196	0.158319899988998	0.61316513118409
125.096198635223	"C8H12O"	125.09609145726	0.0852798625176126	0.856765081577565
127.075190047638	"C7H10O2"	127.07535601576	2.07754419985918	1.30606064932025
127.075382018668	"C7H10O2"	127.07535601576	0.56685882462213	0.204625891410509
127.075574244373	"C7H10O2"	127.07535601576	0.945830675085174	1.71731655806531
129.09108390255	"C7H12O2"	129.09100607956	0.168631328339575	0.602853694901326
131.049175570564	"C9H6O"	131.04914126586	0.509714986706681	0.261769773312007
131.049376883118	"C9H6O"	131.04914126586	1.02644463042826	1.79793057568662
133.064927298151	"C9H8O"	133.06479132966	0.250336351211823	1.02182169769629
135.044116878167	"C8H6O2"	135.04405588816	0.319854461932368	0.451630444592379
135.044203360548	"C8H6O2"	135.04405588816	0.320546285208052	1.09203168589875
135.044327465856	"C8H6O2"	135.04405588816	1.23954424801883	2.01103035754722
135.080555334188	"C9H10O"	135.08044139346	0.0720175722814306	0.84350278118667
137.059611	"C8H8O2"	137.05970595196	1.4642621042632	0.692778080641059
137.059829579825	"C8H8O2"	137.05970595196	0.130514820569244	0.90200007450193
137.096008386905	"C9H12O"	137.09609145726	1.37741205051386	0.60592795987589
137.096008386934	"C9H12O"	137.09609145726	1.37741183905529	0.605927748417319
137.0962229778	"C9H12O"	137.09609145726	0.187845771027137	0.959331069259402
137.096223261009	"C9H12O"	137.09609145726	0.189911539247708	0.961396839138472
137.132634373636	"C10H16"	137.13247696256	0.376390533578859	1.14787597722877
139.075436413401	"C8H10O2"	139.07535601576	0.193398107200187	0.578086896938466
139.075437251552	"C8H10O2"	139.07535601576	0.187371515920322	0.584113492918656
139.075438077895	"C8H10O2"	139.07535601576	0.181429827829847	0.590055185505093
139.075657338995	"C8H10O2"	139.07535601576	1.39513223978011	2.16661846947731
139.111759045347	"C9H14O"	139.11174152106	0.645511917232047	0.125972738153041
139.111759327331	"C9H14O"	139.11174152106	0.643484886310294	0.127999770504954
141.069714774956	"C11H8"	141.06987670736	1.91937156888366	1.14788789635079
141.09107540126	"C8H12O2"	141.09100607956	0.280158792853567	0.491326144286016
141.127515919829	"C9H16O"	141.12739158486	0.109527070302526	0.881012308136338
143.106736833058	"C8H14O2"	143.10665614336	0.207641911591673	0.563843081585299
143.106747317844	"C8H14O2"	143.10665614336	0.134376431049012	0.637108618531804
122.031729582056	"C7H4O2"	122.03176082436	1.02750216922641	0.256017808634792
122.031910477811	"C7H4O2"	122.03176082436	0.454862865967863	1.22634837023555
122.031910477811	"C7H4O2"	122.03176082436	0.454862865967863	1.22634837023555
122.068097517923	"C8H8O"	122.06814632966	1.17135709498149	0.399872845375484
122.068097517923	"C8H8O"	122.06814632966	1.17135709498149	0.399872845375484
122.068097517923	"C8H8O"	122.06814632966	1.17135709498149	0.399872845375484
122.104664227996	"C9H12"	122.10453183496	0.312774411413287	1.08425980598551
132.0524023	"C9H6O"	132.05249626586	1.4830635902409	0.711579581090286
132.0524023	"C9H6O"	132.05249626586	1.4830635902409	0.711579581090286
138.062769711912	"C8H8O2"	138.06306095196	2.88095411004656	2.10947117927005
138.063314108629	"C8H8O2"	138.06306095196	1.06214474082708	1.83363071360192
145.0647978	"C10H8O"	145.06479132966	0.23160805451764	0.0446031041565306
145.064798137177	"C10H8O"	145.06479132966	0.23393237493311	0.046927424180152
145.064798431228	"C10H8O"	145.06479132966	0.235959407543264	0.0489544563984574
145.101146559638	"C11H12"	145.10117683496	0.0216448313083043	0.208649734276678
145.101147975532	"C11H12"	145.10117683496	0.0118868522403385	0.198891756971589
145.101380561463	"C11H12"	145.10117683496	1.59103587787737	1.40403067326132
147.044179044524	"C9H6O2"	147.04405588816	1.02455248016907	0.837547381658829
147.080316009467	"C10H10O"	147.08044139346	0.665481053246733	0.852485835783122
147.080316611482	"C10H10O"	147.08044139346	0.661387952119774	0.84839273542912
147.080316883342	"C10H10O"	147.08044139346	0.659539575523873	0.846544359219698
147.116706878527	"C11H14"	147.11682689876	0.628811018593558	0.815815807942072
149.059468904565	"C9H8O2"	149.05970595196	1.40328022491653	1.59028486943581
149.059955264357	"C9H8O2"	149.05970595196	1.85957260207492	1.67256734740101
149.096105311228	"C10H12O"	149.09609145726	0.279924685552824	0.0929197262252704
149.132268466222	"C11H16"	149.13247696256	1.21105657506476	1.39806125557997
149.132268748331	"C11H16"	149.13247696256	1.2091649075899	1.39616958848627
149.132512576788	"C11H16"	149.13247696256	0.425814324006438	0.238809337419294
151.038974157049	"C8H6O3"	151.03897051046	0.211148311679211	0.0241433651827133
151.038974157078	"C8H6O3"	151.03897051046	0.211148503617381	0.0241435571208835
151.075099630601	"C9H10O2"	151.07535601576	1.51006341997452	1.6970680445913
151.075347279301	"C9H10O2"	151.07535601576	0.129176445846273	0.0578284852332326
151.075347569279	"C9H10O2"	151.07535601576	0.131095872285796	0.0559090591699681
151.075348189833	"C9H10O2"	151.07535601576	0.135203452335112	0.0518014798731703
151.075348501832	"C9H10O2"	151.07535601576	0.137268640647124	0.0497362919374166
151.075349373157	"C9H10O2"	151.07535601576	0.143036127768892	0.0439688059444243
151.111735640747	"C10H14O"	151.11174152106	0.148091261089388	0.03891367357704
153.054619927045	"C8H8O3"	153.05462057426	0.182776287362526	0.00422865389591792
153.054620565435	"C8H8O3"	153.05462057426	0.186947282676669	5.76593245611096e-05
153.090962015696	"C9H12O2"	153.09100607956	0.10082301980466	0.287827907977257
153.127316094464	"C10H16O"	153.12739158486	0.305985954931795	0.492990804706826
153.127570993099	"C10H16O"	153.12739158486	1.35863250445293	1.17162734341284
153.127571565923	"C10H16O"	153.12739158486	1.36237333824271	1.17536817646018
155.070453044212	"C8H10O3"	155.07027063806	1.36328576843742	1.17628060647648
155.106737838899	"C9H14O2"	155.10665614336	0.713710605662689	0.526705565230902
155.106738159445	"C9H14O2"	155.10665614336	0.715777222739794	0.528772181941527
155.106738473722	"C9H14O2"	155.10665614336	0.717803422435552	0.530798381270805
157.08579578477	"C8H12O3"	157.08592070186	0.608210267633585	0.795215060949788
157.085946439803	"C8H12O3"	157.08592070186	0.3508512478044	0.163846275185597
157.085947048667	"C8H12O3"	157.08592070186	0.354727242065349	0.167722268722821
157.121883176681	"C9H16O2"	157.12230620716	2.50535980447118	2.69236424292772
157.12214778151	"C9H16O2"	157.12230620716	0.821290337388313	1.00829509077275
157.122412358733	"C9H16O2"	157.12230620716	0.862603432131068	0.675598363818745
157.122412358791	"C9H16O2"	157.12230620716	0.86260380132568	0.675598733013358
159.080393298643	"C11H10O"	159.08044139346	0.1153252853055	0.302330170713288
161.059565775509	"C10H8O2"	161.05970595196	0.683333647173868	0.870338426347772
161.059841052847	"C10H8O2"	161.05970595196	1.02582996920003	0.838824870444545
161.096053241534	"C11H12O"	161.09609145726	0.050218275521541	0.237223173124809
163.038746167739	"C9H6O3"	163.03897051046	1.1890020473964	1.37600673198062
163.03874778808	"C9H6O3"	163.03897051046	1.17906367918065	1.36606836568244
163.039025195836	"C9H6O3"	163.03897051046	0.522417917451159	0.335412912806903
163.039025865484	"C9H6O3"	163.03897051046	0.526525206383673	0.339520200867794
163.039028106743	"C9H6O3"	163.03897051046	0.540271977316634	0.35326696936021
163.039028106758	"C9H6O3"	163.03897051046	0.540272069360042	0.353267061403619
163.039029044666	"C9H6O3"	163.03897051046	0.546024732017276	0.35901972284058
163.075347751637	"C10H10O2"	163.07535601576	0.136328219506617	0.0506767129792754
163.075348431731	"C10H10O2"	163.07535601576	0.140498648127701	0.0465062852296196
163.075348762482	"C10H10O2"	163.07535601576	0.142526858190597	0.0444780755152955
163.075349063808	"C10H10O2"	163.07535601576	0.14437463005048	0.0426303040039832
163.075627543535	"C10H10O2"	163.07535601576	1.85205006227625	1.66504480893031
163.111683131241	"C11H14O"	163.11174152106	0.17096947104674	0.357974346043198
163.111683432606	"C11H14O"	163.11174152106	0.169121872304544	0.356126747649495
165.054632733924	"C9H8O3"	165.05462057426	0.260675501465258	0.0736705457816718
165.054633050795	"C9H8O3"	165.05462057426	0.262595296566792	0.0755903405388142
165.054917933159	"C9H8O3"	165.05462057426	1.98858404085715	1.80157876196208
165.091062684938	"C10H12O2"	165.09100607956	0.529878790419471	0.342873784286866
165.091063019601	"C10H12O2"	165.09100607956	0.531905933206439	0.344900926729518
165.091063637205	"C10H12O2"	165.09100607956	0.535646925099767	0.348641917934215
165.091063637292	"C10H12O2"	165.09100607956	0.535647452074885	0.348642444909333
165.127220211145	"C11H16O"	165.12739158486	0.850822552299703	1.03782730024812
167.069883439913	"C9H10O3"	167.07027063806	2.13057207465886	2.31757658329553
167.070173905161	"C9H10O3"	167.07027063806	0.391990451548053	0.578995285280784
167.070174588906	"C9H10O3"	167.07027063806	0.387897891420746	0.57490272583395
167.070464677693	"C9H10O3"	167.07027063806	1.34843042200055	1.16142526283152
167.106692449551	"C10H14O2"	167.10665614336	0.404268566397383	0.21726358381031
167.106692449667	"C10H14O2"	167.10665614336	0.404269260669057	0.217264278081984
167.142934262498	"C11H18O"	167.14304164866	0.455475779993021	0.642480601889134
169.049393451754	"C8H8O4"	169.04953519656	0.651476112132036	0.838480897376082
169.04939644615	"C8H8O4"	169.04953519656	0.633762981272238	0.820767769710688
169.085972775605	"C9H12O3"	169.08592070186	0.494977093197876	0.307972093595359
169.085973819499	"C9H12O3"	169.08592070186	0.501150843188232	0.314145842409083
169.122267864849	"C10H16O2"	169.12230620716	0.0397086064979792	0.226713506105426
169.122270213149	"C10H16O2"	169.12230620716	0.0258233865073915	0.212828288635651
169.122270213265	"C10H16O2"	169.12230620716	0.0258227005102543	0.212827602638514
171.080509850501	"C12H10O"	171.08044139346	0.587150354496429	0.400145337620699
171.080510166407	"C12H10O"	171.08044139346	0.588996889819885	0.401991872611893
171.101530018729	"C9H14O3"	171.10157076566	0.0511397953427729	0.238144692791884
171.101531079244	"C9H14O3"	171.10157076566	0.0449416335595019	0.231946532171384
171.137875509749	"C10H18O2"	171.13795627096	0.284902213203831	0.471907066994175
171.137876913025	"C10H18O2"	171.13795627096	0.276702534485926	0.463707389770943
171.137877229445	"C10H18O2"	171.13795627096	0.274853616435988	0.461858472053155
171.137877553161	"C10H18O2"	171.13795627096	0.272962066143162	0.459966922092478
173.080595889975	"C8H12O4"	173.08083532416	1.19636156027543	1.38336624361967
173.080901779109	"C8H12O4"	173.08083532416	0.570958262415132	0.383953248679144
173.095876488337	"C12H12O"	173.09609145726	1.05490041457581	1.24190512437212
173.095877135651	"C12H12O"	173.09609145726	1.0511607917443	1.23816550219739
173.132248282129	"C13H16"	173.13247696256	1.13383605657692	1.32084075149265
173.13224860212	"C13H16"	173.13247696256	1.13198781267242	1.31899250791647
173.1328603	"C13H16"	173.13247696256	2.4011332119483	2.21412785595369
148.083550145682	"C10H10O"	148.08379639346	1.47589018931293	1.66289482030857
148.083550145682	"C10H10O"	148.08379639346	1.47589018931293	1.66289482030857
148.083550145682	"C10H10O"	148.08379639346	1.47589018931293	1.66289482030857
150.099338738694	"C10H12O"	150.09944645726	0.530643181968845	0.717647989662112
152.04228982968	"C8H6O3"	152.04232551046	0.0476717282591848	0.234676626274422
152.04228982968	"C8H6O3"	152.04232551046	0.0476717282591848	0.234676626274422
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.078775254603	"C9H10O2"	152.07871101576	0.609410251510487	0.422405230501694
152.115022338309	"C10H14O"	152.11509652106	0.300670289311685	0.487675140097821
154.057848301939	"C8H8O3"	154.05797557426	0.639127845537439	0.826132633087455
154.057848301939	"C8H8O3"	154.05797557426	0.639127845537439	0.826132633087455
154.094290985006	"C9H12O2"	154.09436107956	0.267875863536499	0.454880720484245
154.130490423154	"C10H16O"	154.13074658486	1.47497204573425	1.66197667682257
154.130490423154	"C10H16O"	154.13074658486	1.47497204573425	1.66197667682257
154.130490423154	"C10H16O"	154.13074658486	1.47497204573425	1.66197667682257
164.042329495914	"C9H6O3"	164.04232551046	0.211300225220136	0.0242952786874248
164.042329495914	"C9H6O3"	164.04232551046	0.211300225220136	0.0242952786874248
164.042350246799	"C9H6O3"	164.04232551046	0.337797388683429	0.150792418587577
164.042350246799	"C9H6O3"	164.04232551046	0.337797388683429	0.150792418587577
164.042350246799	"C9H6O3"	164.04232551046	0.337797388683429	0.150792418587577
164.042350246799	"C9H6O3"	164.04232551046	0.337797388683429	0.150792418587577
164.042350246799	"C9H6O3"	164.04232551046	0.337797388683429	0.150792418587577
164.078703575507	"C10H10O2"	164.07871101576	0.141659300626031	0.0453456329240267
164.078703575507	"C10H10O2"	164.07871101576	0.141659300626031	0.0453456329240267
164.078703575507	"C10H10O2"	164.07871101576	0.141659300626031	0.0453456329240267
164.078703575507	"C10H10O2"	164.07871101576	0.141659300626031	0.0453456329240267
164.078703575507	"C10H10O2"	164.07871101576	0.141659300626031	0.0453456329240267
164.115092017902	"C11H14O"	164.11509652106	0.159565913231019	0.0274390236212101
164.115092017902	"C11H14O"	164.11509652106	0.159565913231019	0.0274390236212101
166.05809385444	"C9H8O3"	166.05797557426	0.899287514917901	0.712282439712346
166.05809385444	"C9H8O3"	166.05797557426	0.899287514917901	0.712282439712346
166.05809385444	"C9H8O3"	166.05797557426	0.899287514917901	0.712282439712346
166.094148326901	"C10H12O2"	166.09436107956	1.09390969829299	1.28091440078442
166.094148326901	"C10H12O2"	166.09436107956	1.09390969829299	1.28091440078442
166.094148326901	"C10H12O2"	166.09436107956	1.09390969829299	1.28091440078442
166.094148326901	"C10H12O2"	166.09436107956	1.09390969829299	1.28091440078442
168.073832371366	"C9H10O3"	168.07362563806	1.41702151281288	1.23001634076821
168.073832371366	"C9H10O3"	168.07362563806	1.41702151281288	1.23001634076821
168.073832371366	"C9H10O3"	168.07362563806	1.41702151281288	1.23001634076821
168.110096210011	"C10H14O2"	168.11001114336	0.693022794939735	0.506017758357209
168.110096210011	"C10H14O2"	168.11001114336	0.693022794939735	0.506017758357209
170.089422178279	"C9H12O3"	170.08927570186	1.04817885064429	0.861173747645385
170.089422178279	"C9H12O3"	170.08927570186	1.04817885064429	0.861173747645385
170.125448166927	"C10H16O2"	170.12566120716	1.06524748909472	1.25225219696461
170.125448166927	"C10H16O2"	170.12566120716	1.06524748909472	1.25225219696461
170.125448166927	"C10H16O2"	170.12566120716	1.06524748909472	1.25225219696461
172.104822618375	"C9H14O3"	172.10492576566	0.412323077294344	0.599327907263285
172.104822618375	"C9H14O3"	172.10492576566	0.412323077294344	0.599327907263285
175.075546676806	"C11H10O2"	175.07535601576	1.57711869095567	1.08902275186023
175.111612481644	"C12H14O"	175.11174152106	0.248802517579896	0.736897565454639
175.111613136819	"C12H14O"	175.11174152106	0.245061047662331	0.733156097322441
175.147998308558	"C13H18"	175.14812702636	0.246813192422882	0.7349082412964
175.147999717578	"C13H18"	175.14812702636	0.238768455050221	0.726863507818276
175.147999717724	"C13H18"	175.14812702636	0.238767621456829	0.726862674224884
175.148310441846	"C13H18"	175.14812702636	1.53529801629823	1.04720209764457
177.05459583337	"C10H8O3"	177.05462057426	0.348359420929876	0.139735918396306
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177.090957255896	"C11H12O2"	177.09100607956	0.212397115979836	0.275698157028086
177.127013874068	"C12H16O"	177.12739158486	1.64433014764691	2.1324245143602
177.127330536075	"C12H16O"	177.12739158486	0.143434910622448	0.344660328667667
177.127330871385	"C12H16O"	177.12739158486	0.145327955922045	0.342767284330825
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177.163714368589	"C13H20"	177.16377709016	0.134063659997573	0.354031574786151
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177.163715381495	"C13H20"	177.16377709016	0.139781005173288	0.348314232337682
179.0702823	"C10H10O3"	179.07027063806	0.553220375796878	0.0651249364380387
179.070335262278	"C10H10O3"	179.07027063806	0.848983059639468	0.360887476005793
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179.106626007619	"C11H14O2"	179.10665614336	0.319839484773753	0.16825584059363
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179.142978255892	"C12H18O"	179.14304164866	0.134228473216293	0.353866761528037
179.142978948689	"C12H18O"	179.14304164866	0.138095759106296	0.349999477541878
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179.143301035373	"C12H18O"	179.14304164866	1.93602683291663	1.44793071859609
181.049635523905	"C9H8O4"	181.04953519656	1.04223874677015	0.554143068717744
181.121900070031	"C11H16O2"	181.12230620716	1.75424202584743	2.24233633896216
181.122227868664	"C11H16O2"	181.12230620716	0.0555780888539829	0.432517107563338
181.158541822123	"C12H20O"	181.15869171246	0.339302984303676	0.827397987899543
183.080265933829	"C13H10O"	183.08044139346	0.470279584941815	0.958374524738048
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183.101540976288	"C10H14O3"	183.10157076566	0.325402174346796	0.162693153765989
183.101541686054	"C10H14O3"	183.10157076566	0.329278527438447	0.158816802537023
183.137787042488	"C11H18O2"	183.13795627096	0.435954188966074	0.924049145515437
185.080698695242	"C9H12O4"	185.08083532416	0.250117084669296	0.738212131799146
185.081036963993	"C9H12O4"	185.08083532416	1.57756494157478	1.08946900223947
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185.153365518928	"C11H20O2"	185.15360633476	0.812532510589009	1.30062728330262
185.15370431283	"C11H20O2"	185.15360633476	1.01726748117419	0.529171815377754
185.15370575437	"C11H20O2"	185.15360633476	1.0250531287046	0.536957459070574
187.0756398	"C12H10O2"	187.07535601576	2.00504763761256	1.51695148971449
187.096242074815	"C9H14O4"	187.09648538796	0.812374044162327	1.30046881694015
187.096584719501	"C9H14O4"	187.09648538796	1.01900644669763	0.530910780085066
187.096585874517	"C9H14O4"	187.09648538796	1.0251798205362	0.537084150885448
187.111354631899	"C13H14O"	187.11174152106	1.57959605158757	2.06769044989769
189.09044750283	"C12H12O2"	189.09100607956	2.46591607206236	2.95401003778927
189.091144991185	"C12H12O2"	189.09100607956	1.22272417528639	0.73462840918175
189.127435633917	"C13H16O"	189.12739158486	0.721002328819451	0.232906807632771
191.070268815373	"C11H10O3"	191.07027063806	0.478556048502808	0.00953935431719782
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191.106424400424	"C12H14O2"	191.10665614336	0.724541838022057	1.2126366536442
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191.106425115313	"C12H14O2"	191.10665614336	0.720801050866582	1.20889586827338
191.142944475175	"C13H18O"	191.14304164866	0.0202858110269772	0.508380970346822
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193.085668574628	"C11H12O3"	193.08592070186	0.817682632490644	1.30577740262027
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193.158416876848	"C13H20O"	193.15869171246	0.93475408328801	1.42284879632973
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195.06510701891	"C10H10O4"	195.06518526036	0.0869910890269552	0.401104122746441
195.065107019056	"C10H10O4"	195.06518526036	0.0869918375066039	0.401103374266792
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195.101673011887	"C11H14O3"	195.10157076566	1.01216231534295	0.524066651980471
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195.137881167072	"C12H18O2"	195.13795627096	0.103219363510008	0.38487585611246
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197.095936886287	"C14H12O"	197.09609145726	0.296146671063617	0.784241695776268
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197.153501295288	"C12H20O2"	197.15360633476	0.0446847186949027	0.532779866200145
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199.096426389748	"C10H14O4"	199.09648538796	0.191765511460977	0.29632975136083
199.096426389777	"C10H14O4"	199.09648538796	0.191765657212246	0.296329605609561
199.13262185615	"C11H18O3"	199.13287089326	0.7625129447613	1.25060774184656
199.132998567627	"C11H18O3"	199.13287089326	1.12924736181906	0.641151641287761
199.132999312453	"C11H18O3"	199.13287089326	1.13298771033186	0.644891988087834
199.168827191644	"C12H22O2"	199.16925639856	1.66689142766855	2.15498578330395
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201.127530486583	"C14H16O"	201.12739158486	1.17871138827569	0.690615643701327
203.1067260631	"C13H14O2"	203.10665614336	0.832346922822993	0.344251347254961
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176.114988480169	"C12H14O"	176.11509652106	0.125372409187932	0.613467517215949
176.114988480169	"C12H14O"	176.11509652106	0.125372409187932	0.613467517215949
180.109548958183	"C11H14O2"	180.11001114336	2.07803292512186	2.56612708006334
180.109548958183	"C11H14O2"	180.11001114336	2.07803292512186	2.56612708006334
182.125659378633	"C11H16O2"	182.12566120716	0.478055483073374	0.0100399195706221
182.125659378633	"C11H16O2"	182.12566120716	0.478055483073374	0.0100399195706221
184.14093655924	"C11H18O2"	184.14131127096	1.54681951888934	2.03491393321113
186.120659441291	"C10H16O3"	186.12057582946	0.937330380278179	0.449234753488673
190.094427496074	"C12H12O2"	190.09436107956	0.837482659368174	0.349387081294277
192.073289242579	"C11H10O3"	192.07362563806	1.26329364486071	1.75138819760683
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192.110086432852	"C12H14O2"	192.11001114336	0.8800038161856	0.391908217351855
192.110086432852	"C12H14O2"	192.11001114336	0.8800038161856	0.391908217351855
192.110086432852	"C12H14O2"	192.11001114336	0.8800038161856	0.391908217351855
194.052738134241	"C10H8O4"	194.05289019656	0.295517725310321	0.783612750291858
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194.089019073039	"C11H12O3"	194.08927570186	0.83412574734041	1.32222050949582
194.089019073039	"C11H12O3"	194.08927570186	0.83412574734041	1.32222050949582
194.125307872791	"C12H16O2"	194.12566120716	1.33203769199332	1.82013221118632
194.125307872791	"C12H16O2"	194.12566120716	1.33203769199332	1.82013221118632
194.125307872791	"C12H16O2"	194.12566120716	1.33203769199332	1.82013221118632
196.068471335955	"C10H10O4"	196.06854026036	0.136563037478786	0.351532198495888
196.068471335955	"C10H10O4"	196.06854026036	0.136563037478786	0.351532198495888
196.068471335955	"C10H10O4"	196.06854026036	0.136563037478786	0.351532198495888
196.141070519234	"C12H18O2"	196.14131127096	0.739345369329162	1.22744017781141
196.141070519234	"C12H18O2"	196.14131127096	0.739345369329162	1.22744017781141
196.141070519234	"C12H18O2"	196.14131127096	0.739345369329162	1.22744017781141
198.099316239164	"C14H12O"	198.09944645726	0.169241914147356	0.657337000776378
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200.099945817696	"C10H14O4"	200.09984038796	1.01498132237499	0.526885657707169
200.099945817696	"C10H14O4"	200.09984038796	1.01498132237499	0.526885657707169
200.099945817696	"C10H14O4"	200.09984038796	1.01498132237499	0.526885657707169
200.099945817696	"C10H14O4"	200.09984038796	1.01498132237499	0.526885657707169
200.136035000942	"C11H18O3"	200.13622589326	0.465716978515561	0.953811920537116
200.136035000942	"C11H18O3"	200.13622589326	0.465716978515561	0.953811920537116
200.136035000942	"C11H18O3"	200.13622589326	0.465716978515561	0.953811920537116
202.115229039964	"C10H16O4"	202.11549045176	0.805283556204988	1.29337833245383
202.115229039964	"C10H16O4"	202.11549045176	0.805283556204988	1.29337833245383
202.115229039964	"C10H16O4"	202.11549045176	0.805283556204988	1.29337833245383
202.115229039964	"C10H16O4"	202.11549045176	0.805283556204988	1.29337833245383
204.109470048704	"C13H14O2"	204.11001114336	2.16290106769228	2.65099518132136
204.146258334786	"C14H18O"	204.14639664866	0.189427898097286	0.677522974914368
204.18266549657	"C15H22"	204.18278215396	0.0832429086999016	0.571338037314818
205.085738556457	"C12H12O3"	205.08592070186	0.00168092290306923	0.888141918241238
205.085741375682	"C12H12O3"	205.08592070186	0.0120656449181373	0.874395362615459
205.122003913835	"C13H16O2"	205.12230620716	0.587261863355211	1.47372233959399
205.158277263762	"C14H20O"	205.15869171246	1.13367717402272	2.02013716584151
205.15867079764	"C14H20O"	205.15869171246	0.784517096065776	0.101944596273139
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207.065405522783	"C11H10O4"	207.06518526036	1.95019742690874	1.06373470133323
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211.132704705894	"C12H18O3"	211.13287089326	0.0993389031781666	0.787122181752001
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213.111839432109	"C11H16O4"	213.11213545176	0.502571801757347	1.38903235313841
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213.14816441353	"C12H20O3"	213.14852095706	0.78628661108984	1.67274691087754
213.148582398839	"C12H20O3"	213.14852095706	1.17472009761556	0.288258059444571
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217.121904200937	"C14H16O2"	217.12230620716	0.965059539129254	1.85151968040903
217.122333915963	"C14H16O2"	217.12230620716	1.01408030349799	0.12761840774085
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217.158830696782	"C15H20O"	217.15869171246	1.52647505626486	0.640012706294855
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223.096123660197	"C12H14O4"	223.09648538796	0.734935717272502	1.62139606262186
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208.140734794865	"C13H18O2"	208.14131127096	1.88317872020336	2.76963804761896
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212.136222384055	"C12H18O3"	212.13622589326	0.869919543901935	0.0165422240933319
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226.115658150381	"C12H16O4"	226.11549045176	1.62811273857065	0.741650298542516
226.115658150381	"C12H16O4"	226.11549045176	1.62811273857065	0.741650298542516
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