C10H10O4	Monoethyl phthalate
193.050639932931	6304676.0
194.053986771531	707665.4375
195.057913507054	14730.435546875

C10H11ClO3	Mecoprop
213.03232800621	8.2761552E7
214.035645188976	9185602.0
215.029349848675	2.6662236E7
216.03268227242	2717190.5
217.033710667075	115589.296875

C10H11ClO3	Clofibric Acid
213.032373782176	5.179392E7
214.0357062236	5724148.5
215.02936510733	1.6705087E7
216.032697531075	1849325.875
217.033817477578	66045.984375

C10H12N2O3S	Bromoxynil
239.049489995901	1.58998912E8
240.052896982108	1.6977744E7
241.045287411707	6910877.0
242.048573273988	774000.0625

C10H12O3	Propylparaben
179.07137951699	3600370.5
180.074728689756	402676.9375
181.078413449636	12098.078125

C10H22O4S	Decyl sulfate
237.116073608398	3.48640192E8
238.119506835938	3.6340888E7
239.111892700195	1.5367142E7
240.115280151367	1730151.875

C10H8ClN3O	Chloridazon
220.028403695651	1133089.375
221.031705904428	122988.671875
222.025425567829	362522.96875
223.028727807104	34703.08984375
224.020097738023	1677.27307128906

C10H8O3S	2-Naphthalene sulfonic acid
207.012086271438	8.5369048E7
208.0154656231	8853676.0
209.007873773147	3826995.5
210.011130583966	376087.46875

C10H8O3S	2-Naphthalenesulfonic acid
207.01139831543	1.10453552E8
208.014755249023	1.1721869E7
209.007186889648	5083825.5
210.010467529297	499041.5

C10H8O4S	1-naphthol-5-sulfonic acid
223.007060521295	1.1904034E7
224.010500045373	1313064.875
225.002892336276	527862.8125
226.006163988431	58004.359375

C10H8O6S	4-Methylumbelliferyl sulfate
254.996779230313	2.240966E7
256.000282058372	2335458.0
256.992675217021	959575.8125
257.996056363212	91580.4296875

C10H8O6S2	2,7-Naphthalenedisulfonic acid
286.969039103634	8143268.5
287.972668608065	882139.1875
288.965005413854	712715.3125
289.96839098814	73222.2265625
290.961155443437	14261.9267578125

C10H9NO3S	5-Aminonaphthalene-2-sulfonic acid
222.023045218138	1.4858164E7
223.026454267952	1567580.875
224.018846528488	666319.625
225.022072464218	71849.90625

C10HF19O2	Perfluorodecanoic acid
512.959408311275	4.5486208E8
513.962703950899	4.9311368E7
514.965145097106	3907083.75

C11H11F3N2O3	Flutamide
275.064839748614	3.90349792E8
276.068037905332	4.6177132E7
277.070293293453	3320685.25

C11H12Cl2N2O5	Chloramphenicol
321.005059645901	6942666.0
322.008599889146	813456.5625
323.002069249753	4372684.5
324.005639939779	502675.03125
324.999109237595	705852.375

C11H14O3	Butylparaben
193.087047035411	3168222.25
194.090363361097	369434.4375
195.094000177501	12138.3203125

C11H9I3N2O4	diatrizoate
612.762299201813	206459.75
613.766083098556	19829.947265625
614.777801562525	8261.95703125

C12H10O2	2,3-Dihydroxybiphenyl
185.060817525395	1944402.875
186.064165684271	214111.84375
187.067864420479	7751.98388671875

C12H10O2S	4,4'-Thiodiphenol
217.032779889839	337706.5625
218.036280157424	43819.3515625
219.028641652119	7785.5830078125

C12H10O4S	Bisphenol S
249.022614182026	6.3995916E7
250.026024426758	8194377.0
251.018477776491	2716901.75
252.021812259328	348101.96875

C12H11ClN2O5S	Furosemide
329.000451858127	1.7064986E7
330.003991949602	2198552.75
330.997308393501	6060067.5
332.000878973222	773723.6875
332.993371376833	220579.28125

C12H11O4P	Diphenyl phosphate
249.032074558195	1.2644752E8
250.035454288249	1.6825264E7
251.037322244261	1177499.5
252.039909054559	139012.84375

C12H11O4P	Diphenylphosphate
249.032120334209	1.80761504E8
250.035439029573	2.385701E7
251.037261209547	1665237.0
252.040015865325	210878.78125

C12H13N3O4S	Diphenhydramine
294.055417406821	2.8237684E7
295.058803790172	3523089.0
296.051111232275	1259123.75
297.054466067682	154297.25

C12H14N4O4S	Sulfadimethoxine 
309.066334504537	1762603.75
310.070057465798	213571.5625
311.062214945416	69536.9375
312.065847074485	8371.41796875

C12H14O4	Mono-isobutyl phthalate
221.081815319255	2.757893E7
222.085147942387	3605762.25
223.086756462394	176040.25
224.08920417697	30586.28515625

C12H15N3O2S	Albendazole
264.081401905536	273142.5
265.084904658825	33045.9375
266.077391917223	12560.734375
267.080618901308	1104.56945800781

C12H18N2O3	Secobarbital
237.124476925068	635685.5
238.127762151393	85323.1953125
239.130314922591	8742.75

C12H18N4O6S	Oryzalin
345.087238405494	9.3485544E7
346.090869350071	1.2082017E7
347.083147807769	3706564.25
348.086473668719	526705.25

C12H26O4S	Dodecyl sulfate
265.147984166521	277002.59375
266.151426950054	24731.423828125
267.144034130854	10045.0908203125

C12H4Cl2F6N4	Fipronil desulfinyl
386.964494695298	1.82409408E8
387.968156778234	2.254704E7
388.961412363538	1.14600496E8
389.965135475895	1.4299854E7
390.958391058771	1.829438E7

C12H4Cl2F6N4O2S	Fipronil sulfone
450.926278101267	1.39177376E8
451.929482282603	1.8793912E7
452.923226017895	9.4703984E7
453.926460720019	1.2408752E7
454.919838247485	1.7608468E7
455.923591751304	2244536.0

C12H4Cl2F6N4OS	Fipronil
434.931316369579	1.26080792E8
435.934642596456	1.6192651E7
436.928172683455	8.6638592E7
437.931620982811	1.1172197E7
438.924876414368	1.5758309E7
439.928629892429	1989980.25

C12H4Cl2F6N4S	Fipronil sulfide
418.936507449056	1.47977584E8
419.939955744237	1.872737E7
420.933424791571	1.00493536E8
421.936934118852	1.27562E7
422.930189540904	1.8850694E7
423.933912489558	2432431.0

C12H7Cl3O2	Triclocarban
286.943892741871	1.9119314E7
287.947247513149	2513946.25
288.940896637804	1.8230382E7
289.944251625363	2333229.25
290.937931603637	5848733.5

C12H7Cl3O2	Triclosan
286.943862224442	2.6408808E7
287.947247513149	3530562.75
288.940866120366	2.5653572E7
289.944251625363	3544329.75
290.937931603637	8306753.0
291.941286868963	1099575.625

C13H10Cl2O2	Dichlorophen
266.998557526331	1.10363096E8
268.001909827443	1.5601666E7
268.995496904297	7.0288888E7
269.998848328839	1.0053818E7
270.992588550789	1.1130716E7

C13H10N2O3S	Phenylbenzimidazolesulfonic acid
273.034114538883	5827173.5
274.037621064035	765156.875
275.030019373488	256121.21875
276.033064982582	35266.23828125

C13H10N2O3S	Phenylbenzimidazole sulfonic acid
273.033900916477	1.211168E7
274.03743795909	1713276.75
275.029836269212	517071.8125
276.032820843506	77674.1875

C13H10O3	2,4-dihydroxybenzophenone 
213.055582196907	5.0181752E7
214.058914639296	7149090.0
215.062049147118	373547.28125

C13H10O5	2,2',4,4'-tetrahydroxybenzophenone 
245.045355823303	6.7718968E7
246.048687705974	9645272.0
247.050677083389	760530.6875
248.052286170663	82057.015625

C13H11Cl2NO2	Procymidone
282.009243412997	205504.15625
283.0127187253	29300.39453125
284.006399616981	137230.40625
285.009663027479	13738.54296875
286.003557565201	18100.197265625

C13H11ClO	Chlorophene
217.042560680152	3518461.25
218.045877847096	470343.125
219.03959736264	1118712.5
220.042884158013	147462.65625
221.046033780751	8559.2841796875

C13H11ClO	2-Benzyl-4-chlorophenol
217.042530162865	340533.8125
218.045740519224	51164.203125
219.039612621291	110623.765625
220.043128296473	9786.7919921875

C13H12F2N6O	fluconazole
305.096729432276	6705754.0
306.100483346712	869608.5625
307.104419671012	46714.61328125

C13H6Cl6O2	Hexachlorophen
402.84242393246	5302428.5
403.845811332872	686898.9375
404.839402586109	1.0202196E7
405.842881501869	1342743.375
406.83644219282	8077395.5
407.839860061164	1126312.0

C13H7Cl2NO5	Bifenox free acid
325.962915360394	1.3326645E7
326.966363917422	1831486.25
327.959955176297	8498474.0
328.963373006885	1159248.5
329.956964370715	1332276.875
330.960290579741	200168.390625

C13H7Cl4NO2	Tetrachlorosalicylanilide
347.915727909632	6.5414036E7
348.91920640662	8851505.0
349.912675204952	8.3792592E7
350.916092796294	1.173856E7
351.909622752937	3.9631392E7
352.9131014948	5393441.0

C13H7Cl4NO2	Tetrachlorosalicylanilide
347.915666874508	3.7364404E7
348.919175889056	5136848.5
349.912644687387	4.741798E7
350.916092796294	6432949.0
351.909622752937	2.276127E7
352.9131014948	3148019.75

C13H8Br2Cl2O2	Bromochlorophen
422.819624376899	2.5496558E7
423.822950597173	3627723.75
424.817243615687	6.6970116E7
425.820661388153	9116788.0
426.814496643097	5.9315468E7
427.817883898495	8436523.0

C13H9Cl3N2O	Triclocarban
312.970846345074	4263449.5
313.974295370212	517170.1875
314.967826165141	3760734.5
315.971061525532	517310.6875
316.964683798893	1174224.5
317.968040946293	179471.84375

C13H9Cl3N2O	Triclocarban
312.970846345074	1.1198118E7
313.974356405401	1475977.75
314.967887200329	1.0427489E7
315.97115307831	1384734.375
316.964744834076	3162447.5
317.968224051755	466255.375

C13H9NO	Acridinon
194.061112554998	3.1443408E7
195.064444205325	4380695.0
196.068096004804	271395.5

C14H11Cl2NO2	Diclofenac
294.009488594257	3.6941788E7
295.012722292764	5516229.5
296.006311575394	2.4088206E7
297.009696810356	3521464.5
298.003408414673	3856955.25
299.006702831998	583451.0625

C14H12O6S	Benzophenone-4
307.028125697899	5.955236E7
308.031452500254	9264147.0
309.023854044217	2635388.75
310.02718024658	398658.59375

C14H12O6S	Benzophenone-4
307.028003627542	7.4912864E7
308.031360947482	1.1457338E7
309.023884561809	3231664.75
310.027241281768	492277.40625

C14H13ClO5S	Sulcotrione
327.01003458638	4765626.5
328.013483001505	702293.9375
329.006891066033	1694833.625
330.010370122202	262114.28125
331.002862591439	63696.54296875

C14H13ClO5S	sulcotrione
327.009820963261	511366.53125
328.013086273041	49267.7109375
329.006677443022	159734.46875
330.009851323474	22585.255859375
331.001794476451	6747.29541015625

C14H8O3	2-Hydroxyanthrachinon
223.040080244192	1.804381E7
224.043412959616	2693814.0
225.046471051593	142315.0625

C14H8O3	1-hydroxyanthraquinone
223.03991239902	1.31879824E8
224.043245114434	2.0086282E7
225.046303206415	1233593.5

C14H8O4	Alizarin
239.034841717543	1452358.25
240.038141896702	202437.6875
241.041671115755	5011.37646484375

C14H8O4	Anthraflavic acid
239.034979045153	1.9578772E7
240.038340258761	2953913.0
241.040984477284	202955.875
242.04280550766	21562.052734375

C14H8O4	1,3-Dihydroxyanthraquinone
239.034948527906	1.21192104E8
240.038279224281	1.8600734E7
241.040801373691	1342077.0
242.042240937941	146592.953125

C14H9ClF2N2O2	Diflubenzuron
309.024739054372	5.5154852E7
310.028217844767	8062980.5
311.021809650598	1.7496924E7
312.025228156064	2608207.5
313.028677187109	193326.53125

C14H9ClF3NO2	Efavirenz
314.020224349957	7563611.0
315.023642844095	1164534.125
316.017082055263	2451551.25
317.020500473277	366307.0625
318.023857594878	25041.802734375

C15H10Cl2N2O2	Lorazepam
319.00463188598	6720179.0
320.008141656126	1071369.25
321.001672193896	4442048.5
322.005120884673	697734.5
323.007623449447	45052.609375
324.002191452492	111159.6640625

C15H10O2	9-Anthracenecarboxylic acid
221.060712604255	1.2745891E7
222.06402996406	2068120.375
223.067698405989	136466.515625

C15H10O4	Daidzein
253.050550916888	4.1390088E7
254.053914627654	6739304.0
255.056791605563	583285.8125
256.058295555804	60270.08984375

C15H10O5	Genistein
269.045545531596	3.9568368E7
270.048957970203	6450669.5
271.051456755853	630678.6875
272.053618544809	67573.421875

C15H11ClN2O2	Oxazepam
285.043659542897	8174642.0
286.047045028891	1349622.875
287.04072456548	2610064.0
288.044079607097	425440.25
289.047463731029	33319.14453125

C15H11I4NO4	L-thyroxine
775.679842760628	6228885.0
776.683199256935	1009196.0625
777.685884366102	113797.1171875
778.687226701706	9535.38671875

C15H12Br4O2	Tetrabromobisphenol A
538.749928666931	1043302.625
539.75389568232	153724.203125
540.747852935225	3922920.0
541.751453740718	639982.75
542.745716170313	5743256.0
543.74925594171	910416.0625

C15H12Br4O2	Tetrabromobisphenol A
538.749867631791	536705.75
539.75377361204	67008.109375
540.747791900085	2017926.25
541.751392705578	317029.71875
542.745655135173	2958650.5
543.74925594171	454717.4375

C15H12N2O2	2-Hydroxycarbamazepine
251.0825489673	1.0487873E7
252.085944435262	1677725.875
253.089384261041	112655.03125

C15H12O4	Monobenzyl phthalate
255.066221473884	1.1506987E7
256.069647984099	1944603.25
257.072661280189	159659.0
258.074669156782	14514.1982421875

C15H15NO2	Mefenamic acid
240.102914745794	3.480012E7
241.106245650316	5599306.5
242.109653599171	410720.1875

C15H18N4O7S	Propoxycarbazone
397.082139676913	1.5371801E7
398.085679730699	2449057.0
399.077989274213	577693.0625
400.080430649779	90024.375

C15H21NO4	Metolachlor OA
278.139593833052	5.2226676E7
279.143038706746	8451141.0
280.14584406655	761759.375
281.147215191524	89189.828125

C15H22FN3O6	Capecitabine
358.141799614808	3.0369618E7
359.145431171835	4832393.5
360.147597919694	606376.4375
361.15000880557	74683.125

C15H23NO5S	Metolachlor ESA
328.122430749702	6.8428968E7
329.125787580895	1.1221025E7
330.118280260999	2936957.75
331.121667495412	480680.53125

C16H12N2O4S	Acid Orange 7 (free acid)
327.044397390977	6.2220976E7
328.047815280951	1.093141E7
329.040277297995	2666072.75
330.043664793501	503692.71875

C16H13N3O3	Mebendazole
294.088498423764	6489162.5
295.091762697222	1108691.0
296.09499536542	107268.8515625
297.096732885543	9395.78515625

C16H14O3	Ketoprofen
253.086988647825	6574392.5
254.090321849199	1087519.875
255.093748144603	81463.203125

C16H15F2N3O4S	pantoprazole
382.067827189488	1.2030802E7
383.071336746844	2116790.0
384.063524265576	459767.65625
385.066637059602	82960.4921875

C16H16O9	4-Methylumbelliferyl glucuronide
351.072159637127	6471513.5
352.075577295539	1142374.25
353.07731654505	174306.609375
354.079757751464	24427.2421875

C16H20N4O3S	Torasemide
347.118120932107	2.933825E7
348.121660417854	5033303.5
349.114091569278	1178506.0
350.117417557658	202702.609375

C16H35O4P	Bis(2-ethylhexyl)phosphate
321.220208622516	311390.65625
322.223687812825	68886.7421875
323.225976737912	2869.8037109375

C17H14F3N3O2S	Celecoxib
380.068467930034	3.5691224E7
381.072008043242	6539586.5
382.064409220583	1441615.75
383.067583084636	286108.4375

C17H19N3O3S	4-Methylumbelliferyl sulfate
344.107258600754	1095711.25
345.111011583093	205613.609375
346.103167926374	40386.40234375
347.106676846876	11131.1474609375

C17H20O6	Ketoprofen
319.118523527517	1.1380432E7
320.121880684541	2117799.25
321.12432236989	259409.3125
322.126458794448	29990.9609375

C18H14F3NO2	Flurtamone
332.090264936488	1.01942624E8
333.093743701137	1.9267582E7
334.097008789625	2029427.25

C18H14F4N2O4S	Bicalutamide
429.053418326156	7.6618464E7
430.056714030225	1.5166905E7
431.049481172654	2681512.5
432.05155617561	591958.4375

C18H20N2O6	Nitrendipin
359.124862324698	7.228044E7
360.128310810193	1.3963939E7
361.130843766395	1933580.75
362.132980018203	214795.265625

C18H22O5S	Estrone-3-sulfate
349.111314470952	3.5367748E7
350.114640459157	6990879.5
351.107132769829	1462661.75
352.110489395176	275124.5

C18H30O3S	Dodecylbenzenesulfonic acid
325.1845645582	838886.6875
326.188043520208	150314.703125
327.180231140473	30145.390625
328.183679520812	11442.578125

C19H16ClNO4	Indometacin
356.069534147583	1.3540768E7
357.073013058902	2747636.5
358.066543270756	4135106.25
359.070022238236	938356.4375
360.072494159661	105735.59375

C19H16O4	Warfarin
307.097339590296	7.52966E7
308.100727430711	1.5664354E7
309.103565911911	1754888.5
310.105335804198	156413.046875

C19H20ClNO4	Bezafibrate
360.100722919925	3.8117328E7
361.104171402969	7812016.5
362.097671179676	1.2020966E7
363.101058658035	2586824.5
364.104140980296	306530.09375

C19H20N2O3S	Pioglitazone
355.112289397367	9789207.0
356.115768273415	1922658.125
357.107986200792	411959.34375
358.111373590858	85514.0390625

C19H24N2O3	Labetalol
327.171472596353	3396862.5
328.174951494645	680860.0
329.178186280486	69511.421875
330.180017309332	5340.271484375

C20H22N8O6	7-Hydroxymethotrexat
469.158880213739	7063073.0
470.162298032748	1519288.625
471.164830840828	226542.46875
472.167455200014	22405.966796875

C20H28N2O5	Enalapril
375.192490780861	7128424.5
376.19596993099	1524450.5
377.198808191355	203974.71875
378.201738005269	21556.4609375

C21H11ClF6N2O3	Flufenoxuron
487.029024892203	2.0285674E7
488.032351109619	4695490.0
489.025637042667	6366859.5
490.02929894705	1385620.25
491.032228426614	198088.75

C21H25ClN2O3	Cetirizine
387.148149476005	3718287.25
388.151689487768	834643.625
389.144975590173	1125426.875
390.148637667187	275312.15625

C21H26O5	Prednisone
357.170791371921	1021461.8125
358.174239798844	258256.8125
359.176986346835	26547.630859375

C22H23ClN6O	Losartan
421.154921330839	2.898699E7
422.158491693019	6759277.0
423.151808150045	8861155.0
424.155500581021	2184394.5
425.15922352926	256650.28125

C22H23ClN6O	Losartan
421.154860295695	1.396603E7
422.158430657875	3331935.5
423.151655562184	4366587.0
424.155439545877	1009073.875
425.15894887111	120578.359375

C22H24ClN5O2	Domperidone
424.154829194433	459216.09375
425.158430072384	111867.859375
426.151624458194	160558.140625
427.155408441763	30220.29296875
428.157941205308	5453.6953125

C23H28ClN3O5S	Glibenclamide
492.136598311335	1.9812236E7
493.139832960334	5080349.5
494.133118878151	6968060.5
495.136567144486	1773991.375
496.128968047268	174849.21875

C23H32N6O4S	Vardenafil
487.213381545407	9950168.0
488.216585691943	2609912.0
489.209078167544	304873.75
490.211244710337	100401.1796875
491.214601435351	18496.88671875

C23H36O7	Ketoprofen
423.238722195594	3.1257162E7
424.242170485954	8014244.5
425.244794801582	1347396.25
426.247358082055	159552.375

C24H20N6O3	Candesartan
439.152201811996	1.9259562E7
440.15558907956	4993275.5
441.158945831269	704529.8125
442.161814303613	61122.37109375

C24H29N5O3	Valsartan
434.219585547295	3.114386E7
435.222972808646	8163445.0
436.226268518106	1185095.375
437.229686299011	104134.46875

C24H30O8	Estrone-3-(beta-D-glucuronide)
445.186624563124	1.0226942E7
446.19007287699	2668957.0
447.192331007408	466857.125
448.194772245114	57987.33984375

C24H34N4O5S	Glimepiride
489.217806193113	2.515572E7
490.220918780606	6634587.5
491.2186	1269857.0
492.217286770771	221758.203125
493.219880550534	49352.94921875

C25H28N6O	Irbesartan
427.224896953591	9350045.0
428.228528349771	2547872.5
429.232098711408	340245.34375
430.2349671696	34141.11328125

C27H29N5O6S	Bosentan
550.176439299261	2.2445572E7
551.179673899082	6813884.0
552.181443656063	942388.625
553.17717093466	258882.234375
554.178452411504	54101.8359375

C28H27NO4S	Raloxifene
472.158544068565	6619031.0
473.16187033006	2038807.375
474.1599	395138.3
475.158207906607	65769.5234375
476.161106915005	15733.7158203125

C33H30N4O2	Telmisartan
513.229488808154	3315170.75
514.232845482526	1222122.125
515.236263190591	215596.109375
516.239741932368	25858.3671875

C33H35FN2O5	Atorvastatin
557.245468215011	2.1256704E7
558.248763853195	7772972.0
559.251937421441	1530344.0
560.254744779149	219337.046875
561.259016980491	22747.669921875

C36H62O11	Monensin
669.422132795192	2.0158978E7
670.425428353656	8226303.0
671.42847977045	1973314.5
672.431287045581	381397.84375
673.433056722292	49606.77734375

C5H2Cl3NO	3,5,6-Trichloro-2-pyridinol
195.912139892578	4.0708592E7
196.915466308594	2139580.75
197.909103393555	3.8370136E7
198.912460327148	2091058.625
199.906143188477	1.2315243E7
200.90950012207	673975.0625
201.903198242188	1352837.625

C6H13NO3S	Cyclamate
178.054297300341	2.5396402E7
179.057539899627	1676072.25
180.050070678049	1111798.75
181.053297679504	59389.375

C6H3Br3O	2,4,6-Tribromphenol
326.766290609788	2456194.25
327.769739135111	154548.53125
328.764215324327	7096111.0
329.76757231626	463905.09375
330.762139989621	6859704.0
331.765557893646	431493.40625

C6H3Cl2NO2	Clopyralid
189.946804748956	3440467.75
190.950105722187	227638.109375
191.943824564558	2169817.5
192.94717113718	147601.703125
193.940874496174	363801.78125
194.944221384981	22584.025390625

C6H3Cl3O	2,4,6-Trichlorphenol
194.917686609406	1516540.75
195.921109588628	82409.7109375
196.914721799977	1410379.875
197.918129966626	96107.0859375
198.911803082	444471.9375
199.915012727985	32104.810546875

C6H3Cl3O	2,3,5-Trichlorphenol
194.917717126687	6331602.0
195.92101803684	380591.375
196.914721799977	6041600.5
197.918038414844	406328.40625
198.911742047482	1907109.125
199.915119538548	122907.4140625

C6H3Cl3O	3,4,5-trichlorophenol
194.917701868047	9.1028992E7
195.92101803684	5893512.0
196.914645506753	8.8006856E7
197.917962121692	5633431.0
198.911650495704	2.848801E7
199.914997469334	1842936.125

C6H3Cl3O	3,4,5-Trichlorphenol
194.917610316205	4.984374E7
195.920957002315	3147049.25
196.914630248109	4.781208E7
197.917946863062	3109770.0
198.911665754334	1.5705126E7
199.915012727985	976633.25

C6H3Cl3O	Chlorophene
194.917686609406	4664061.5
195.920987519577	295917.40625
196.914706541332	4359560.0
197.918053673474	294234.4375
198.911742047482	1407692.875
199.915089021244	92051.453125

C6H4Br2O	2,4-Dibromphenol
248.855455442644	249236.171875
249.858682535959	8372.369140625
250.853409938522	455048.34375
251.856545488541	28195.93359375
252.851212074597	199078.21875

C6H4Cl2O	2,4-Dichlorophenol
160.956700810661	1842085.75
161.960049265615	119079.3203125
162.953739630891	1157262.5
163.957072972527	67571.96875
164.950794042572	177836.625

C6H4Cl2O	2,4-Dichlorophenol
160.955657958984	654107.5625
161.959030151367	45694.82421875
162.952713012695	428346.78125
163.956100463867	28534.412109375
164.949783325195	67481.2578125

C6H5BrO	4-Bromophenol
170.945131139022	640338.875
171.948510417706	44106.90625
172.943131805478	625384.875
173.946480081404	37069.6953125

C6H6O3S	diatrizoate
156.996512374033	1521866.5
157.999815622282	107864.3671875
158.992376740229	72096.125

C6H8ClN5O2S	Clothianidin
248.001368126076	2.5343314E7
249.004685243387	1586512.0
249.998238378716	9221967.0
251.001616992138	561087.3125
251.994133012243	347659.625

C6H8N2O3S	2,4-diaminobenzenesulfonic acid
187.018289067424	790709.1875
188.021621497094	49225.02734375
189.013585980184	25405.21484375

C6H8N2O3S	2,4-diaminobenzenesulfonic acid
187.018319584718	1.6485932E7
188.021606238451	1060904.375
189.014043739335	733533.4375
190.017665893213	39496.1015625

C6HBr5O	Pentabromphenol
482.587283788946	3072835.0
483.590854161376	212782.234375
484.585177706105	1.5185302E7
485.588534449014	1047124.375
486.583071610298	2.890658E7
487.586397829149	1933457.75

C6HF11O2	Perfluorohexanoic acid
312.972829988732	3.50455168E8
313.975973837911	2.3230754E7
314.977378171989	1661318.0

C7H3Br2NO	Bromoxynil
273.85091505644	5.0407748E7
274.854360702831	3440959.0
275.848617913445	9.7187352E7
276.852032285806	7325410.0
277.846565384658	4.8036588E7
278.849918111229	3593230.75

C7H5NO3S	Saccharin
181.99179729869	2.4023888E7
182.995084959355	1824876.125
183.987569290802	1076126.5
184.990826064627	79239.28125

C7H5NO3S2	2-Benzothiazolesulfonic acid
213.963746402263	4.1530336E7
214.967216636709	2986170.25
215.959517061746	3719995.5
216.962895304308	265588.0625
217.955241492018	73483.7734375

C7H5NO3S2	2-Benzothiazolesulfonic acid
213.963670108984	4.6519504E7
214.967140343432	3409514.75
215.959440768472	4106064.25
216.962849528379	319134.21875
217.955012612345	81562.8046875

C7H5NS2	2-Mercaptobenzothiazole
165.979060637636	1.2806407E7
166.982271876737	971258.9375
167.974817694984	1155451.375
168.97822819842	82468.890625
169.970667060394	25814.36328125

C7H5NS2	2-Mercaptobenzothiazole
165.979060637636	1.70786E7
166.982271876737	1279423.625
167.974817694984	1498937.625
168.978167163714	108558.3828125
169.970606025691	28140.146484375

C7H6Cl2N2O	3,4-Dichlorophenylurea
202.978398936376	1040372.5625
203.981762887283	85847.6640625
204.975451934849	638554.3125
205.978799851572	47912.49609375
206.972627358881	714261.4375
207.975915164395	34301.171875

C7H6Cl2O	2,4-Dichloro-6-Methylphenol
174.972289813225	681981.875
175.975577841878	52812.5546875
176.969375177317	418893.1875
177.972724431061	32896.85546875
178.966537169357	60524.16015625
179.969718515153	5132.53955078125

C8H10O3S	M-XYLENE-4-SULFONIC ACID
185.027752016736	5.2400932E7
186.031023887421	4415431.0
187.023507524771	2310483.75
188.02679417699	198321.078125

C8H15N5O	2-Hydroxyatrazine
196.120433143503	1144145.375
197.123795707641	88874.234375
198.127478469484	1685.92041015625

C8H2F17NO2S	Perfluorooctanesulfonamide
497.946228379406	7.182156E7
498.949340942448	6427687.0
499.941284072055	2956697.0
500.944427147893	265372.40625

C8H6Cl2O3	2,4-Dichlorophenoxyacetic acid
218.962052911177	6.5613592E7
219.965370198289	5836428.0
220.959044185134	4.2254608E7
221.962361559835	3716330.25
222.956050847935	6731627.0

C8H7NO3	Phthalamic acid
164.035395689646	8020306.5
165.038744979911	712883.75
166.039271383535	41548.453125

C8H8BrNO	4'-Bromacetanilid
211.971775246738	794166.4375
212.975047014142	63863.0625
213.969727795392	780197.0
214.973075960383	69127.4765625

C8HCl3N2O	Chlorothalonil-4-hydroxy
244.908134720777	5.011846E7
245.911466569654	4252139.0
246.905125095212	4.8128144E7
247.908442837774	4314367.5
248.902162233416	1.5389283E7
249.905450374645	1256624.75

C8HF17O3S	Perfluorooctanesulfonic acid
498.929657109092	5.58006208E8
499.93276966974	5.1552664E7
500.924468656491	2.2271044E7
501.928130528799	2068664.125

C9H10Cl2N2O	Diuron
231.009840072583	3140634.25
232.013110545187	303668.15625
233.00685993431	2011423.75
234.010099503924	194390.171875
235.003909316143	306656.75

C9H10ClN5O2	Imidacloprid
254.04511036664	382142.21875
255.048277259166	36394.3203125
256.042151862278	127462.3046875
257.045531325773	11825.2939453125

C9H10O3	Ethylparaben
165.055727872563	2050550.625
166.059061870224	208108.84375
167.0626697652	5781.5244140625

C9H15NO3S	Captopril
216.070035442458	2932899.25
217.07341366177	283494.5
218.065851418346	129569.9296875
219.069321209824	10512.5986328125

C9H7N7O2S	Azathioprine
276.030867730898	2445174.5
277.034221739176	226859.109375
278.026587922264	104926.390625
279.030123992179	7308.021484375

C9H8Cl2O3	Dichlorprop
232.97763964083	6.84038E7
233.980970779639	6862407.5
234.974643270012	4.4833224E7
235.977958910035	4342974.5
236.971707551766	7275944.5

C9H9Cl2NO	Propanil
215.998838588582	2.327507E7
217.002140534332	2302707.5
217.995844746137	1.4964332E7
218.999131427766	1459618.75
219.992866291573	2414068.75

C9H9ClO3	MCPA
199.01666038372	4.2119456E7
200.019976981621	4212807.5
201.013665444304	1.3606928E7
202.016982180127	1365431.625
203.017674655441	54578.453125

C9H9NOS2	6-Ethoxy-2-mercaptobenzothiazole
210.005225483615	3845097.0
211.008649371972	377555.4375
212.001010798658	321965.96875
213.004206304441	27739.677734375
213.996979754905	6496.5537109375