view test-data/searchgui_tinyspectra1.mgf @ 33:bce45e9e6d70 draft

planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/peptideshaker commit cb53f8e01ae0cc4dc7621f03ba209d040ef30312

BEGIN IONS
TITLE= Cmpd 636, +MSn(730.3981), 66.9 min
PEPMASS=730.39814	92569
CHARGE=2+
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END IONS

BEGIN IONS
TITLE= Cmpd 67, +MSn(562.2947), 26.3 min
PEPMASS=562.29468	458049
CHARGE=2+
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END IONS

BEGIN IONS
TITLE= Cmpd 357, +MSn(687.8723), 46.6 min
PEPMASS=687.87224	60013
CHARGE=2+
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678.86963	1917	2+
681.34054	544	1+
684.80492	113	
685.21637	488	1+
685.40059	139	
685.84558	146	
686.32663	149	
686.39633	102	
686.82498	144	
687.33233	320	
687.88003	6158	2+
688.37787	4258	1+
690.85474	649	1+
693.35177	127	
693.89424	944	2+
696.32463	88	
698.36884	619	1+
708.36862	92	
710.32848	93	
713.37961	281	1+
715.37507	219	
716.43486	3094	1+
720.40736	98	
722.38310	111	
723.36363	130	
727.38319	88	
728.35669	128	
729.36284	106	
730.38402	545	1+
736.34162	169	
737.37261	102	
739.34029	91	
740.38762	1015	1+
754.38955	95	
755.41186	119	
756.46262	96	
758.39194	1457	1+
772.42914	97	
773.45385	14483	1+
779.35786	126	
785.38783	136	
806.39722	153	
807.41952	111	
811.41762	167	
824.39268	88	
826.44488	1375	1+
829.43557	829	1+
836.42980	94	
839.40630	89	
841.41635	85	
844.49258	10033	1+
849.37985	198	1+
852.41452	156	
853.45212	116	
854.42252	118	
860.41055	117	
866.43590	100	
867.39988	168	
868.42669	103	
868.90958	97	
869.44607	98	
880.43658	238	
882.40883	91	
886.47167	94	
887.48393	103	
898.46998	132	
903.50727	124	
915.52858	8321	1+
943.43875	88	
979.51170	101	
1046.56827	1394	1+
1056.57333	97	
1103.59797	2225	1+
END IONS

BEGIN IONS
TITLE= Cmpd 1197, +MSn(759.6966), 115.6 min
PEPMASS=759.69661	105750
CHARGE=3+
186.10412	112	
200.12978	116	
201.11508	199	
215.12847	573	1+
217.13204	178	
218.14654	3471	1+
225.11230	155	
229.12411	161	
230.08661	111	
231.09629	210	
232.10636	155	
234.12088	145	
241.08227	343	
242.13690	1947	1+
243.13494	997	2+
251.14776	886	1+
259.09362	2528	1+
289.16151	160	
309.99744	123	
315.16776	538	1+
318.13360	115	
330.12151	122	
332.15995	208	
333.18107	10471	1+
350.21552	580	
353.17657	967	1+
354.68081	132	
357.24899	1554	1+
360.15877	206	
370.19803	168	
371.19182	511	
372.18200	2231	1+
385.21525	152	
389.22620	227	
390.24212	146	
404.69264	1057	2+
409.70252	597	
410.20039	878	2+
413.22020	117	
413.69567	1540	2+
418.70906	4084	2+
423.21488	122	
424.05212	110	
424.19180	122	
440.72768	157	
441.22664	670	2+
443.22132	109	
446.21890	586	1+
456.22055	927	2+
458.23166	122	
459.24831	160	
461.20831	676	1+
464.22185	18608	1+
464.74963	110	
465.72418	2987	2+
469.21096	110	
470.21269	4776	2+
473.26107	117	
475.25001	4621	2+
479.21897	4692	2+
481.29167	123	
482.22796	812	1+
485.26260	893	1+
491.20823	168	
492.20057	110	
499.29634	155	
499.79554	221	
500.24981	1336	1+
500.76712	249	
503.22512	563	1+
506.26448	205	
506.78011	164	
512.25439	134	
515.26526	175	
515.76685	111	
517.28144	110	
521.28257	151	
521.76398	1499	2+
526.75707	397	1+
530.77244	233	
531.26694	226	
531.75749	167	
532.25080	174	
534.79631	346	
535.30847	276	
535.76053	12200	2+
539.77245	2914	2+
542.26539	148	
543.29634	233	
543.74664	200	
544.31068	109	
547.28849	138	
547.80508	114	
550.29467	178	
553.24588	128	
555.76691	119	
556.24813	123	
557.29591	562	2+
559.31861	423	1+
562.24799	169	
563.14696	119	
569.29669	137	
570.30659	1029	1+
575.79283	130	
576.78453	124	
577.30336	11408	1+
577.79249	163	
580.81267	244	
581.79033	156	
582.31042	204	
583.34087	114	
586.28784	1458	2+
588.26712	165	
589.28836	141	
590.25776	415	
591.27412	1194	1+
591.77799	665	2+
595.28672	2218	2+
597.29583	526	1+
599.27820	372	
599.79027	341	
600.27957	13399	2+
603.27890	192	
604.29543	5129	2+
608.25800	688	2+
610.30049	969	1+
613.29804	1340	1+
619.26067	570	1+
622.30408	183	
622.83703	127	
623.33929	120	
623.82737	146	
624.31328	175	
626.81953	140	
628.31983	119	
629.34750	154	
629.80178	121	
630.78463	117	
631.31006	147	
632.32766	137	
632.87475	195	
633.33833	185	
634.80740	161	
635.32186	224	
637.82473	191	
638.32260	176	
641.85570	230	
642.29647	189	
642.80444	164	
643.30102	124	
644.33123	249	
644.82704	830	2+
647.25176	156	
647.80114	146	
649.30472	199	
650.33384	120	
650.81514	2595	2+
653.82526	207	
655.80508	2241	2+
660.83658	3736	2+
663.07854	123	
664.30132	181	
664.80298	18684	2+
671.35358	207	
672.41659	361	1+
673.30939	110	
674.35229	169	
675.37445	175	
676.35819	164	
677.84090	132	
679.35167	115	
689.33735	114	
689.89197	150	
690.01782	419	3+
691.29692	133	
692.35847	124	
693.33892	134	
695.35443	241	
697.44642	153	
698.42549	170	
698.86943	1051	2+
701.37626	234	
703.33084	178	
704.38999	118	
707.35278	765	
707.84300	773	1+
708.34235	13292	1+
712.33910	1557	2+
716.39360	139	
719.29971	137	
720.31536	216	
720.83411	230	
721.34764	8534	2+
724.34821	180	
726.36321	952	1+
726.84885	223	
728.33712	687	2+
729.35919	1720	2+
732.33765	110	
734.38419	148	
735.35605	141	
736.36326	119	
739.35273	2542	1+
744.36217	525	1+
746.41170	689	2+
748.03728	146	
748.40411	171	
749.04836	128	
749.38305	118	
751.82728	121	
752.40350	193	
753.03687	1212	3+
755.37990	160	
756.08866	114	
756.42711	231	
757.39729	219	
757.62012	132	
757.83844	134	
758.40343	360	
758.74559	344	
759.10415	358	
759.38788	3939	3+
761.40140	828	2+
762.73573	114	
763.40466	229	
764.38571	910	2+
765.09973	132	
769.40839	112	
770.37855	146	
771.37886	204	
772.35768	142	
773.40417	138	
776.36445	260	
776.88365	1081	2+
784.49747	472	
785.37680	7884	2+
794.36832	161	
795.35192	192	
801.39390	131	
808.37801	2038	1+
813.41920	256	
818.40892	342	
819.39351	1859	1+
826.38407	3598	1+
831.41118	158	
836.41084	12679	1+
836.88591	423	1+
841.90431	1428	2+
850.89545	4998	2+
885.45678	167	
886.48684	115	
890.46588	222	
891.44626	126	
893.45849	213	
893.92278	246	
897.59888	120	
898.46220	773	1+
907.44493	3353	2+
911.39748	134	
912.49910	203	
913.00629	158	
914.45001	157	
915.41642	153	
929.44132	225	
930.44109	521	1+
939.41811	2308	1+
949.49274	4403	1+
957.43066	6601	1+
972.96604	1049	2+
976.49873	117	
990.48264	144	
1000.57780	141	
1011.57709	181	
1030.50110	178	
1030.97479	174	
1031.50744	186	
1032.03398	115	
1060.52750	122	
1061.48406	231	
1066.01033	127	
1066.47287	140	
1066.99831	110	
1070.51379	2466	1+
1078.53763	2784	1+
1112.66418	145	
1189.56617	613	1+
1199.55187	841	1+
1207.58359	2222	1+
1320.67707	138	
1328.59868	923	1+
1441.64792	114	
END IONS

BEGIN IONS
TITLE= Cmpd 736, +MSn(742.0258), 75.1 min
PEPMASS=742.02585	165812
CHARGE=3+
159.08980	174	
181.08178	124	
186.07989	263	
187.09802	716	1+
201.10260	212	
203.09432	94	
204.08646	487	1+
207.10135	106	
211.13642	84	
215.10495	263	
218.14330	612	
228.13904	110	
229.11429	731	1+
231.11088	774	
232.13167	1667	1+
246.11784	327	1+
249.12688	2959	1+
259.10837	1512	1+
262.16651	94	
263.11048	174	
272.15881	328	
274.12482	503	1+
277.11952	2699	1+
286.15185	158	
290.17803	205	
292.13272	472	1+
300.16843	119	
303.12083	867	1+
311.17349	87	
314.17049	107	
316.16066	406	
318.17833	578	1+
325.19160	490	1+
327.20373	110	
329.16000	310	1+
332.10718	104	
333.16463	134	
339.23765	494	1+
342.15589	87	
343.15875	219	2+
344.15334	505	
345.22670	536	1+
346.12874	96	
347.19049	676	1+
352.67974	299	2+
355.18185	262	1+
358.15422	384	1+
361.20337	86	
362.18483	148	
363.16547	464	1+
366.15465	128	
368.18478	264	2+
373.17532	322	
374.14586	2825	1+
385.22920	110	
387.18739	161	
388.19823	1318	2+
390.19969	83	
392.15200	2915	1+
397.19765	267	1+
402.16826	85	
408.19435	187	
410.19253	103	
415.20375	140	
416.20251	592	2+
417.21732	230	
422.70608	93	
425.21728	965	2+
427.19339	508	1+
430.69821	578	2+
432.28406	169	
434.20114	333	1+
436.23697	649	2+
440.25708	167	
441.72704	163	2+
443.21855	1876	2+
445.21311	4227	2+
446.21484	1751	1+
452.22932	4728	2+
455.19503	218	1+
457.21462	116	
458.23703	975	1+
459.23443	350	2+
462.22047	4049	1+
468.28185	984	1+
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471.23561	455	2+
473.20804	7411	1+
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478.26696	214	
479.73515	83	
480.26714	203	1+
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485.26492	198	2+
486.25371	1373	1+
489.76778	91	
490.24037	257	2+
491.23499	4040	1+
491.77179	138	
493.28773	166	
499.26008	319	2+
502.25187	558	1+
502.75462	84	
503.20783	88	
506.26577	506	1+
509.70150	326	2+
511.26317	274	1+
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516.27131	178	
517.22997	426	1+
520.19345	175	
521.20235	355	1+
522.74814	117	
523.25304	407	2+
525.25314	540	1+
525.75664	131	
527.73076	116	
528.24962	433	1+
529.77740	92	
530.74093	96	
533.75985	4610	2+
535.27433	1242	1+
535.75603	444	9+
538.72229	111	
539.29367	1227	2+
541.70083	117	
542.26161	188	1+
544.27532	849	2+
545.22527	103	
546.23923	119	
546.79061	530	1+
547.25253	84	
548.23173	174	
549.27774	541	2+
553.15504	85	
553.30745	107	
554.27690	292	1+
556.27330	367	1+
558.30705	1017	1+
561.78360	100	
562.80312	1134	2+
565.78727	386	
566.28092	562	1+
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570.78345	2276	2+
572.63294	341	3+
574.27745	261	
575.30363	3357	1+
578.62983	122	
579.28557	1353	1+
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580.29672	1280	4+
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584.25407	447	1+
585.92192	3637	3+
587.79615	386	2+
589.66585	84	
591.81375	100	
592.25182	957	1+
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596.26228	168	
597.31721	673	1+
599.78228	117	
602.25403	5768	1+
603.62258	97	
605.96479	137	
606.82366	441	2+
610.30632	281	1+
611.64525	357	6+
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616.35435	228	3+
617.03766	186	4+
618.26293	243	1+
620.27596	5448	1+
621.76971	106	
622.68409	83	
622.83094	661	2+
625.29237	88	
625.78190	104	
626.33886	136	
628.27945	191	
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632.28115	549	2+
632.76617	627	1+
634.29647	115	
635.32907	95	
636.27585	239	1+
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637.18040	144	7+
638.29481	316	1+
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639.79219	722	2+
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643.81868	108	
644.64412	90	
644.96661	88	
645.34618	114	
645.97960	94	
646.30466	1685	1+
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649.99788	580	3+
652.32147	2230	2+
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654.32480	370	2+
656.31977	94	
657.30823	112	
658.35195	108	
658.65971	234	
658.97641	1262	3+
660.81875	1024	1+
661.32081	2361	2+
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666.32068	499	3+
667.30457	686	3+
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668.33703	261	
668.78833	116	
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670.37882	1361	1+
672.82138	281	1+
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677.87776	94	
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682.33215	327	1+
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686.83583	89	
687.76613	109	
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690.33445	575	2+
693.34733	1024	2+
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695.90047	87	
696.34235	111	
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698.33418	1187	1+
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702.37400	1412	1+
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703.65467	89	
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704.34231	6470	1+
705.99865	109	
706.66913	264	1+
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718.84353	161	
720.59615	542	4+
720.84726	303	1+
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740.37407	551	
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745.22913	782	5+
745.40636	2844	1+
745.91059	3126	2+
746.12795	92	
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747.61193	88	
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750.37002	94	
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754.39376	539	2+
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759.88574	100	
760.30091	84	
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773.43904	86	
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774.84982	121	
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796.28307	212	
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798.38085	122	
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801.31821	91	
801.90339	114	
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802.92255	15579	2+
805.50131	214	1+
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813.39613	488	1+
816.38893	270	
816.90875	150	
817.38469	576	1+
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825.38857	817	2+
829.39659	96	
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830.43747	861	
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847.45510	90	
848.45609	117	
849.42729	1993	1+
858.44577	1495	2+
860.38915	645	1+
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870.42178	141	
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871.90234	89	
876.39322	451	2+
878.37925	2072	2+
881.93675	118	
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882.90840	116	
884.48962	98	
885.42983	857	1+
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896.39596	98	
897.46150	109	
899.47692	92	
901.48406	325	1+
903.45136	3218	1+
908.92563	302	2+
916.97569	1939	2+
917.46158	1029	1+
924.35595	83	
929.46465	93	
935.48109	106	
939.42540	112	
940.44591	84	
941.44235	86	
947.46364	84	
959.48647	467	1+
962.49563	480	1+
966.46724	93	
974.49318	3399	2+
978.51696	173	
979.52985	100	
995.46483	113	
995.93771	105	
996.47135	92	
1020.57668	125	
1025.55424	140	
1028.94160	100	
1030.53525	152	
1031.52956	120	
1045.49881	344	1+
1049.57477	128	
1066.51242	782	1+
1069.50191	493	1+
1077.51095	88	
1079.50871	127	
1124.59896	539	1+
1137.50842	99	
1140.55963	1021	1+
1158.61139	571	1+
1281.52850	166	
1303.63566	271	1+
1321.64611	140	
END IONS

BEGIN IONS
TITLE= Cmpd 582, +MSn(590.6452), 63.2 min
PEPMASS=590.64518	208523
CHARGE=3+
159.07516	11278	1+
169.11384	263	
170.04971	442	
173.11246	373	
175.10666	1007	
185.05168	560	
186.10854	272	
187.07915	1725	
188.07977	340	
201.11376	585	
215.10078	2408	1+
217.07583	1194	
226.15452	423	
227.07621	769	
235.13355	324	
243.14532	20486	2+
245.07733	6715	1+
254.15181	406	
263.14226	950	2+
270.12385	537	
271.65721	16451	2+
281.11337	730	
283.14504	454	
288.14004	597	
289.16404	5403	1+
298.12410	1150	
299.68191	1119	2+
301.15349	645	
311.16224	275	
316.15057	3529	1+
326.14677	250	
327.20151	608	
327.69674	286	
328.20254	239	
336.20683	904	
341.20051	4859	2+
343.16505	243	
344.15117	2023	1+
349.16630	338	
350.20516	4234	2+
355.14794	249	
355.69345	279	
356.18668	13784	2+
364.69830	25329	2+
369.19212	278	
371.20867	302	
372.18863	238	
373.15854	270	
376.73774	578	
377.24643	390	
385.15615	410	
385.74330	379	
386.24277	620	
387.19072	1632	
388.22511	3145	2+
389.23314	762	
390.73609	7186	2+
396.22934	312	
398.22118	236	
399.22572	439	
399.74090	2203	2+
411.20354	266	
411.70917	343	
413.15329	537	
414.23685	2937	1+
420.21767	1109	
420.71812	576	
429.21978	3407	2+
431.16214	1317	
432.16236	482	
439.21432	283	
439.70760	265	
444.23050	296	
445.20500	948	
446.21975	357	
448.24901	4341	2+
457.25695	6224	2+
461.27312	305	
462.25899	258	
467.26950	488	
468.25985	1296	
468.72544	876	
469.22925	633	
470.26575	799	
471.26597	328	
472.24739	259	
477.73071	1534	
478.23734	1058	
478.72278	319	
479.19611	249	
482.27858	260	
483.26720	368	
484.22414	388	
485.28336	59339	1+
485.75974	320	
486.74178	4735	2+
488.20096	1003	
489.21515	396	
497.25673	326	
498.24217	437	
498.77422	410	
499.31921	1473	
500.30209	890	
502.23998	355	
507.77969	877	
508.27629	712	
509.28933	275	
510.25140	302	
512.22526	310	
512.77764	1094	
513.26998	789	
515.25466	333	
516.23520	1358	
517.23719	434	
521.18863	412	
521.77961	7740	2+
524.28879	573	
525.27725	2374	1+
527.31860	11710	1+
527.78134	713	
530.23677	719	
531.23398	316	
534.25659	256	
536.26832	1065	
536.77784	598	
537.26744	349	
538.25612	284	
539.29591	280	
541.62934	396	
541.78347	287	
541.96521	645	
542.30714	118146	1+
542.78779	385	
551.27404	713	
552.26840	240	
553.31011	368	
554.27683	267	
555.30579	262	
556.28764	833	
556.79047	499	
557.28579	437	
558.27484	247	
565.27569	599	
566.27459	375	
569.29042	263	
570.34996	703	
571.29778	555	
571.73932	251	
572.27664	287	
572.78171	254	
575.78771	241	
576.27969	264	
576.77666	268	
577.79174	383	
578.64190	390	
578.78123	277	
578.97689	785	
579.30225	331	
580.32160	393	
581.29572	262	
582.80428	624	
583.28842	480	
583.70976	301	
584.23638	515	
584.64514	5081	3+
584.78101	1313	
585.79369	404	
586.31092	667	
586.79024	774	
587.28812	1031	
587.79228	370	
588.28572	450	
589.29488	422	
589.69865	4558	1+
590.21805	1408	
591.21780	1530	
591.79727	8758	2+
594.31972	801	
594.78932	546	
595.29609	550	
596.31406	258	
597.30815	571	
598.35655	12047	1+
600.82043	4995	2+
605.80973	764	
606.31960	666	
606.81646	314	
607.31347	238	
613.31436	370	
614.30647	281	
614.81970	6689	2+
620.32101	260	
620.82354	322	
621.32466	294	
622.31566	397	
626.39924	281	
629.32746	648	
629.82906	328	
630.31863	300	
631.27981	708	
632.28783	250	
634.32671	684	
634.81955	611	
635.31253	353	
638.33582	244	
643.33147	8650	2+
652.36309	312	
654.36727	237	
655.37090	533	
656.34034	459	
657.33843	264	
666.33411	330	
668.35158	252	
671.40273	471	
672.41190	258	
678.36403	373	
681.39374	7233	1+
692.34579	324	
699.40305	16735	1+
711.36609	1235	1+
726.31929	290	
728.38933	31818	1+
739.40746	236	
754.44640	272	
770.46518	569	
771.43561	240	
775.44294	350	1+
780.46490	3056	1+
798.47452	12593	1+
839.40935	875	
840.43044	582	
857.43229	5216	1+
895.49075	647	1+
913.50662	11105	1+
929.48512	237	
954.44740	454	
955.45023	460	
972.47627	7910	1+
1014.55894	299	
1024.53406	566	
1025.55066	510	
1042.55194	19121	1+
1071.52968	275	
1156.58806	700	
1157.60402	539	
1158.56840	261	
1228.63212	755	1+
1285.65567	692	1+
END IONS

BEGIN IONS
TITLE= Cmpd 72, +MSn(428.2391), 26.6 min
PEPMASS=428.23909	998365
CHARGE=3+
159.06232	5635	1+
161.07525	1774	
171.06568	3923	1+
173.11119	7054	1+
175.10289	1261	
183.10287	4304	2+
185.08708	939	
189.07783	5645	1+
192.60777	1450	
193.10729	3602	2+
197.14441	1228	
199.17417	133816	1+
201.11663	11094	1+
206.12293	826	
213.09252	831	
213.11574	471	4+
214.11581	4508	
215.09783	7534	1+
219.08306	1460	
221.11038	789	
222.12209	394	2+
223.14635	1345	
224.10726	1556	
225.15311	1356	
227.17299	36108	1+
229.12047	1613	
232.12574	1974	
235.13800	814	
242.12341	11292	2+
243.12805	1431	
244.12805	1846	
244.64612	1099	
245.13347	596	2+
246.63161	5719	2+
248.13870	803	
249.11318	1645	
249.63518	778	2+
251.14138	1095	
252.63563	3304	2+
254.14973	6366	1+
255.63872	20478	2+
258.14593	1367	
260.13318	22170	1+
264.66399	782	
266.14644	15009	1+
269.16198	1990	
270.16118	2109	
272.16274	2219	
273.15970	961	
274.18250	1990	
275.17058	1048	
275.65918	1403	
276.14395	857	
277.66992	1885	
278.16116	5360	2+
283.15720	878	
284.17008	39580	2+
285.16536	7744	2+
286.15361	1325	
287.16378	1332	2+
288.15985	2511	3+
289.15806	846	
290.15078	3933	2+
293.13593	823	
294.14433	881	
295.13948	1469	
296.19241	5743	1+
298.16971	5951	2+
299.15574	27134	2+
301.15498	2336	
302.16008	3457	2+
303.14385	1245	
304.16888	906	
306.17564	1827	3+
309.16906	791	
309.66575	990	
310.18230	1283	
311.14099	16286	1+
314.19585	7031	1+
315.66574	795	
319.16507	986	
322.67589	1742	
323.17570	1764	
327.19450	1350	
328.18666	2141	
329.15067	33623	1+
329.71466	1050	
333.69156	1573	2+
334.69578	1163	
335.18954	1038	
336.16998	1200	
337.19185	1174	
339.21320	807	
340.17153	2118	
341.18466	2560	
342.19072	842	
343.19601	1785	
343.70583	850	
345.20501	2464	
346.16717	1219	
346.69097	902	
347.16872	9370	2+
348.16884	1608	
353.18480	1284	
355.20773	5283	
355.69804	10534	2+
357.21169	1441	
358.16966	4492	2+
359.18435	1451	
364.19075	13061	2+
367.21304	4024	2+
368.21715	1066	
371.20117	3787	2+
372.20706	1497	
373.22464	26532	2+
375.22001	1605	
377.19593	875	
378.20799	1413	
379.20999	1161	
380.18586	1392	
381.19930	1399	
381.86423	1279	
382.18487	4858	2+
383.20667	2118	
384.21620	823	
385.20730	9193	1+
387.54209	7008	
387.87218	13863	3+
389.21509	9916	1+
390.54576	1153	
390.71444	1291	
394.20730	1024	
395.20802	4806	2+
396.22276	2190	
397.22842	2436	
398.20352	2294	
399.21473	19096	2+
401.20648	921	
401.72280	948	
402.22260	865	
404.20910	808	
405.21391	817	
406.21042	2146	
407.20959	1167	
409.23785	1318	
410.22690	867	
411.24784	1171	
412.23674	1078	
413.22164	19687	1+
413.55520	3426	1+
413.89098	1822	
418.72343	5873	2+
420.74065	1305	
421.24475	6072	2+
421.57588	1260	
421.90896	921	
422.23882	8328	3+
422.71060	1109	
423.21344	7472	
424.22181	13629	2+
425.22421	4441	2+
426.22980	1695	
427.23642	2055	
427.73085	1579	
428.24071	6120	
428.57039	17898	3+
428.74129	1312	
429.77089	138330	2+
431.73614	17680	2+
433.23011	2256	
434.21067	1144	
436.25599	1339	
440.25616	882	
440.73386	29731	2+
442.23619	20588	
443.23691	7192	1+
445.72993	870	
446.23776	1003	
447.22624	819	
448.24147	958	
449.23497	830	
449.73957	96641	2+
451.20749	13939	2+
452.20821	4577	2+
453.22313	1101	
454.26078	1685	
454.74090	1312	
455.23953	1390	
455.73090	972	
456.23451	999	
458.27236	1223	
458.75982	7271	2+
460.24464	13219	1+
466.25317	1728	
467.24531	4832	2+
468.27305	3811	
469.24050	13848	1+
474.24342	2321	
475.25299	986	
476.25248	14341	2+
478.23668	1148	
480.25389	1413	
481.25431	1057	
483.23955	3159	1+
485.25932	32345	2+
487.27673	1908	
488.25366	1187	
489.25967	6369	1+
492.25594	12798	1+
496.26841	1247	
497.26121	1005	
497.75788	1885	
498.26309	4636	1+
501.26151	1408	
501.75602	1325	
502.26121	2549	
502.75321	969	
503.26212	1011	
504.26398	12640	1+
508.25504	886	
509.29280	1091	
510.27016	128761	1+
510.76738	42296	2+
514.25977	2427	
515.26401	1089	
516.25791	1194	
519.29037	2534	
519.76919	62259	2+
522.28618	987	
526.27092	1023	
527.31443	2155	
528.30147	2456	
528.77449	170196	2+
532.27949	5525	1+
532.79730	865	
533.76579	1202	
536.28029	1631	
537.30140	15007	1+
545.32013	2034	
546.29051	2224	
547.28567	10409	1+
553.31138	1032	
555.31504	18492	1+
561.28731	1271	
562.29409	838	
564.28335	2236	
565.29739	1125	
567.33288	4391	1+
567.80730	903	
571.32071	1427	
572.31918	813	
573.32029	9749	1+
576.31053	11036	2+
578.30199	1945	
579.29427	20915	1+
585.31570	33756	2+
588.32861	1287	
589.30624	2313	
590.30081	7173	1+
595.33214	7646	1+
597.30421	181715	1+
603.31288	661	1+
615.32578	1060	
616.35227	2218	
617.35100	52434	1+
622.35749	820	
623.31970	1521	
624.33566	1158	
629.33253	1383	
630.33052	1184	
632.35367	881	
639.34457	1103	
640.36049	835	
642.34670	938	
647.33548	1941	
648.33760	1727	
650.36853	1353	
651.31987	2152	
652.32280	969	
660.35647	1068	
666.37585	3998	1+
668.39018	2204	
669.35281	1715	
685.39003	1602	
686.38600	1350	
689.33891	963	
690.36065	1267	
692.37602	2639	
693.33017	2585	1+
710.38881	49024	1+
715.33205	578	1+
724.36936	902	
727.37423	1714	1+
733.41880	1422	1+
741.39506	284	1+
745.44201	15507	1+
752.36032	1512	
753.36071	823	
755.39352	939	
763.36247	837	1+
770.37294	1049	
779.41338	5910	1+
789.40876	481	1+
797.42217	59705	1+
841.48223	371	1+
847.43634	604	1+
862.46500	1543	1+
880.46044	4106	1+
898.47187	33851	1+
903.40914	243	1+
910.43294	1209	
951.49768	808	1+
969.51137	5492	1+
1020.52748	233	1+
1038.53110	811	1+
1056.54170	4080	1+
END IONS

BEGIN IONS
TITLE= Cmpd 875, +MSn(483.2538), 89.2 min
PEPMASS=483.25374	16982
CHARGE=3+
155.07949	167	
157.08688	317	
158.07506	316	
172.05681	496	
175.10342	4431	1+
177.09597	624	
177.59012	138	2+
183.10139	352	
184.09871	178	
185.14984	164	
197.11776	656	
199.10192	769	2+
200.12300	1118	1+
206.12910	586	
207.63892	219	
208.12306	166	
211.11270	188	
213.07963	472	
214.08866	149	
215.13682	2296	1+
218.14016	1816	2+
221.13227	1038	2+
225.12638	600	
226.12661	296	
228.13285	1681	2+
229.64619	367	
230.13192	176	
231.10540	1471	1+
233.16646	383	
234.62563	197	2+
239.14618	238	
240.13334	884	
241.08298	2615	1+
243.13133	3786	2+
244.13686	522	
246.14932	150	
248.13933	218	
249.12686	357	
250.15007	438	
252.15856	142	
257.14620	1076	2+
258.12768	196	
259.09643	2839	1+
261.16917	305	
265.16969	245	
268.12885	458	
270.16903	158	
271.14322	7957	1+
273.65743	696	2+
277.10932	330	
281.14644	188	
282.66121	991	2+
284.83124	136	
285.15842	1491	1+
288.20520	6472	1+
294.18715	184	
296.18139	141	
299.15296	180	
303.66175	147	
304.13603	268	
306.11735	143	
308.17249	345	
309.17813	273	
311.08415	138	
312.17209	180	
312.64195	200	
313.14916	836	2+
315.13905	138	
321.65998	1248	2+
324.14301	143	
326.18039	374	
327.18884	178	
330.19531	534	2+
337.16372	160	
338.19688	174	
339.20521	6683	2+
342.20850	264	
344.19818	390	
345.20631	213	
346.16176	160	
351.18454	227	
352.13066	415	
353.14595	161	
354.17297	1741	1+
354.66347	163	
356.22783	5252	1+
359.65106	189	
363.20462	197	
366.21615	161	
366.94473	192	
367.04557	136	
367.20430	280	
368.18597	369	
369.15276	1776	1+
370.93138	187	
371.23639	269	
372.18299	1815	2+
373.19491	361	
375.20367	199	
377.17873	332	
377.66715	524	2+
379.17773	206	
382.16325	1078	1+
384.21929	6105	1+
386.18354	1733	2+
388.15443	1191	1+
393.20545	272	
393.68394	142	
394.75327	224	
396.17138	170	
397.19657	1690	1+
400.19525	974	1+
403.70872	260	
409.25236	136	
411.21304	217	
414.19568	1682	1+
418.24742	428	
419.23737	424	
420.23139	255	
421.24553	158	
425.16683	191	
429.23298	196	
430.18225	286	
433.21960	185	
433.71026	150	
434.58820	135	
435.27304	26795	1+
436.11017	332	
440.23589	168	
441.25727	644	1+
442.72522	255	2+
443.78326	141	
447.17711	147	
448.17449	167	
450.23322	1185	2+
451.21132	346	
452.14985	152	
452.29266	210	
453.22809	200	
454.20605	209	
455.25843	656	1+
459.24611	1248	2+
463.27061	284	
464.26725	145	
464.79005	139	
465.20127	402	
466.23053	228	
467.21115	346	
468.24398	2414	1+
471.23303	135	
473.31905	262	
474.22894	250	
477.23109	182	
478.22429	414	
479.24797	251	
480.20943	240	
481.23164	308	
481.65213	222	
482.27673	438	
483.23271	2297	1+
483.77864	386	
485.25538	3375	1+
485.66150	259	
485.85535	222	
486.64383	255	
486.81258	176	
488.78208	153	
489.77086	153	
490.18935	149	
493.21540	144	
494.22453	184	
495.26087	1375	
496.24246	3301	1+
501.22214	1512	1+
505.75130	157	
507.25890	153	
508.21492	597	
510.27498	171	
511.21342	542	
512.21360	389	
513.26817	5644	1+
514.76114	139	
522.27511	194	
525.23056	334	
526.22951	1141	1+
529.25074	380	
530.23686	144	
534.31627	161	
543.23519	1235	1+
546.30758	6693	1+
554.25370	149	
561.26285	185	
562.26069	221	
564.31515	44659	1+
564.75055	135	
565.70261	158	
571.25361	180	
574.31008	215	
578.32863	138	
579.28334	479	
580.29181	321	
581.29397	263	
583.28734	142	
584.29412	133	
594.30031	260	
597.29754	1354	1+
600.30764	233	
601.29748	139	
606.31193	163	
607.27124	514	
608.27928	260	
612.27070	164	
613.24908	140	
614.30743	1238	1+
623.28131	180	
624.31148	1033	
625.29105	3067	1+
637.23271	179	
638.28600	245	
639.30603	213	
640.26960	227	
641.29423	236	
642.31268	4307	1+
648.35471	163	
654.27805	373	
655.26516	588	
656.26166	156	
657.30167	362	
658.27896	265	
659.38334	1372	1+
664.87804	173	
667.34365	145	
672.29579	1330	1+
677.40315	15632	1+
682.39027	134	
687.40092	162	
708.33908	259	
709.32292	265	
710.40005	145	
718.37144	211	
725.34852	226	
726.33687	637	
727.36245	218	
735.33275	187	
736.33300	1115	1+
740.36282	163	
743.35869	1134	1+
753.34184	1509	
754.32703	5220	1+
768.36125	214	
770.43124	281	
771.35980	7912	1+
785.37036	454	
788.43502	1596	1+
806.44637	3764	1+
848.39827	146	
856.45870	230	
866.46417	185	
867.41631	403	
868.42968	324	
884.44316	1130	1+
899.45917	388	1+
917.48494	462	1+
935.48451	1273	1+
1013.45897	151	
1047.52379	136	
1064.55252	193	
1065.51811	223	
END IONS

BEGIN IONS
TITLE= Cmpd 207, +MSn(785.9179), 35.7 min
PEPMASS=785.91791	103759
CHARGE=2+
168.05094	846	
186.06702	3315	1+
200.13280	1616	1+
204.08177	9197	1+
228.12926	2310	1+
242.14767	176	
243.14199	216	
248.07130	222	
249.16146	263	
260.19112	1185	1+
263.13345	229	
277.15209	139	
303.13061	167	
313.22642	489	
314.23651	137	
341.22289	3046	1+
357.19189	386	
364.16370	1084	1+
366.14662	2402	1+
375.21190	144	
391.20707	159	
402.23773	337	
403.17219	207	
407.17527	334	
408.23101	145	
416.22818	371	
427.25843	258	
427.75239	140	
444.22073	193	
445.22144	158	
446.25750	1391	1+
454.30766	803	
455.30621	262	
459.19230	240	
460.19626	319	
471.23733	152	
473.20061	147	
474.21970	130	
485.30693	793	
486.30083	226	
487.25595	126	
488.26706	362	
489.26016	167	
491.25650	185	
508.23735	424	
509.23373	164	
515.29074	287	
515.72025	1979	
516.22453	1257	
516.71930	4907	2+
519.24442	144	
525.24603	172	
527.28073	274	
527.69691	259	
528.21625	162	
528.70633	187	
529.23967	173	
533.27623	187	
534.26933	187	
534.70604	166	
535.69639	151	
539.30626	462	
540.28703	210	
541.30146	140	
542.29249	151	
542.69324	183	
543.27533	183	
543.66892	189	
544.22596	752	
544.73614	564	
545.23236	867	
545.72746	495	
546.23172	339	
551.28867	179	
552.28315	151	
552.83226	141	
556.23017	160	
557.24148	212	
558.30390	186	
559.28375	285	
560.30217	415	
561.28925	897	
562.28872	288	
563.20123	195	
564.23065	176	
569.24360	307	
569.33229	327	
570.30881	192	
577.25345	143	
583.30708	183	
584.29094	138	
590.28869	132	
590.82281	174	
591.31871	234	
607.29493	145	
615.83496	351	
616.31880	640	
616.82671	381	
617.32017	188	
619.30235	137	
620.33443	134	
623.31968	211	
632.29400	218	
638.31041	151	
640.36116	295	
641.34644	179	
642.32819	174	
646.28503	128	
648.29188	174	
649.28936	171	
654.33102	275	
654.83147	131	
655.31711	133	
656.33441	185	
656.82885	211	
657.32834	179	
660.33375	131	
661.30604	173	
663.83857	154	
664.34775	165	
664.84740	183	
666.30888	141	
669.32101	142	
671.34832	142	
672.36385	999	
672.85969	2874	2+
679.85625	143	
685.39706	160	
686.35236	129	
689.35615	303	
690.33128	396	
691.33750	223	
694.86291	131	
697.31596	156	
703.28298	134	
705.35313	155	
706.78811	150	
720.32112	129	
728.91280	165	
729.39424	351	
729.89165	205	
731.36743	374	
731.87715	194	
732.38136	183	
733.40566	190	
733.90751	247	
734.37980	301	
734.87659	221	
739.34746	147	
742.32875	226	
743.32439	212	
754.39992	183	
760.35838	219	
761.38280	131	
766.36918	152	
767.35346	219	
768.33131	170	
768.87453	219	
769.38318	289	
770.38507	126	
771.38019	170	
772.38888	132	
773.36652	128	
774.35926	128	
775.36036	145	
776.90718	4392	2+
781.40646	250	
781.90517	275	
782.39808	537	
782.89912	374	
783.39609	649	
783.89687	2111	2+
785.38190	2317	
785.92749	130631	2+
788.40788	7141	2+
788.71033	270	
789.74498	147	
791.37911	289	
791.46262	2779	1+
791.90028	199	
805.32403	184	
806.35096	177	
817.42144	169	
818.43597	230	
853.47872	239	
854.48418	143	
922.02338	370	
922.53182	399	
923.01823	235	
923.51462	136	
931.48193	200	
932.47962	296	
1002.54104	204	
1003.51895	353	
1004.52692	168	
1011.52596	185	
1023.54982	536	
1024.07753	413	
1024.55582	229	
1025.06258	137	
1030.43772	227	
1031.45235	164	
1032.43133	448	1+
1087.46268	204	
1088.45429	131	
1089.45738	238	
1090.44533	152	
1117.56496	312	
1118.54981	464	
1119.55553	234	
1125.09851	229	
1125.60116	254	
1126.09599	167	
1126.59405	281	
1230.65661	189	
1231.64088	314	
1232.67258	212	
END IONS

BEGIN IONS
TITLE= Cmpd 1198, +MSn(1139.0413), 115.6 min
PEPMASS=1139.04127	35714
CHARGE=2+
186.06697	101	
204.08122	658	1+
218.15805	107	
243.13278	49	
244.14801	53	
246.22237	54	
251.14872	164	1+
274.09103	57	
321.15376	58	
325.11619	49	
333.18005	293	1+
339.22438	51	
349.23383	60	
350.19890	79	
357.25298	112	
361.18195	67	
363.21490	51	
366.15222	525	
386.22623	51	
403.21231	77	
407.16634	198	
411.21791	52	
414.21908	132	1+
422.91091	53	
428.18724	63	
450.19182	55	
455.22002	60	
458.21991	58	
459.25228	57	
462.23993	134	1+
464.22820	304	1+
470.31991	74	
476.29331	53	
480.28262	83	
482.22868	52	
485.25041	65	
489.25799	153	1+
492.24929	87	
506.26005	61	
516.27349	63	
517.29339	65	
519.28106	74	
527.24775	64	
528.21011	167	
530.22998	65	
531.27603	67	
533.26067	72	
536.28554	64	
538.26136	61	
546.29327	53	
547.27119	114	
556.27785	68	
558.27866	57	
567.32504	85	
569.31436	82	
573.33909	50	
575.29770	52	
577.31281	295	1+
584.36969	64	
584.85450	50	
586.38917	58	
588.21636	74	
591.28306	52	
594.35884	56	
596.29058	131	1+
601.34493	105	
603.76938	49	
608.32113	70	
610.30278	208	1+
613.28983	84	
634.26092	57	
639.31798	76	
642.32708	127	
645.27320	61	
645.69784	58	
647.30985	51	
648.27876	66	
648.89845	53	
649.26542	88	
651.86457	99	
657.51323	54	
662.35531	61	
662.65258	67	
663.38722	68	
665.34001	63	
669.36545	72	
680.88636	56	
684.39273	58	
688.39727	74	
689.31390	85	
690.25527	54	
691.34634	66	
692.26103	50	
697.82582	63	
705.45498	56	
708.32745	431	1+
715.86714	95	
720.86810	51	
723.31208	61	
723.81323	52	
724.33712	69	
725.38017	243	1+
729.37254	67	
730.37981	58	
736.31255	60	
737.29632	56	
739.33837	151	
741.40356	53	
746.32342	52	
748.32907	55	
749.38571	55	
750.81507	50	
752.30818	66	
769.41580	69	
770.49326	53	
771.45780	138	1+
784.46852	80	
787.39974	136	
788.88140	51	
791.37784	55	
794.33014	78	
797.91877	70	
804.41933	74	
807.92282	62	
812.49865	51	
817.93752	57	
818.33864	175	1+
821.08182	51	
827.45839	220	1+
829.42781	83	
829.99761	73	
831.45037	69	
832.37338	177	1+
836.41444	153	1+
839.99869	73	
849.84689	60	
850.43848	65	
851.77661	50	
853.46598	59	
874.71994	57	
879.45280	56	
882.78317	59	
883.12336	150	1+
883.75565	64	
887.13603	74	
891.15961	62	
893.89203	66	
898.52515	53	
901.43356	83	
903.55364	53	
913.47898	52	
916.73700	49	
925.41887	53	
926.46277	58	
936.32494	51	
939.92914	51	
949.49739	82	
951.49325	81	
956.40132	57	
957.45010	98	
962.24731	54	
973.06172	53	
975.48281	61	
977.52036	53	
979.62809	64	
989.48089	54	
996.01011	66	
1000.55753	81	
1002.86138	59	
1003.50586	68	
1014.47728	51	
1018.53806	49	
1019.55891	54	
1024.48755	51	
1032.55672	98	
1047.47530	52	
1050.46109	52	
1050.77269	60	
1052.83591	57	
1054.49573	51	
1056.58009	51	
1060.22130	57	
1063.04664	60	
1065.98145	64	
1066.98258	79	
1067.45511	69	
1070.35707	64	
1070.52062	56	
1073.59406	92	
1078.54663	197	1+
1078.96389	57	
1080.85322	49	
1085.51386	64	
1088.57092	61	
1093.26795	101	
1093.70242	60	
1101.69695	57	
1110.27813	89	
1111.57026	50	
1113.53491	76	
1116.30722	76	
1116.54939	54	
1119.72494	58	
1128.58448	53	
1130.57950	83	
1133.48916	52	
1133.72142	298	3+
1135.36036	127	
1135.59531	406	3+
1137.29030	918	3+
1139.05306	12081	2+
1142.39291	447	3+
1143.59063	65	
1144.28433	213	3+
1144.55008	243	2+
1146.67923	614	2+
1146.92036	64	
1164.81650	59	
1199.56811	71	
1208.58517	49	
1211.65642	56	
1241.74299	63	
1248.64072	54	
1314.55958	53	
1325.53523	50	
1339.03334	52	
1395.84822	50	
END IONS

BEGIN IONS
TITLE= Cmpd 39, +MSn(594.3056), 25.0 min
PEPMASS=594.30561	305807
CHARGE=2+
155.07260	370	
157.08131	359	
172.09849	1425	
173.11568	34216	1+
175.10675	6062	1+
182.08264	563	
183.07162	2004	1+
187.12601	617	
199.09747	635	
200.09853	3198	
201.11542	21273	1+
207.10960	419	
214.13234	479	
215.12585	750	
216.11441	475	
217.09836	406	
218.14316	2816	1+
225.11889	479	
226.11063	2668	1+
228.12474	700	
230.13364	454	
235.13190	514	
237.11938	534	
240.12798	791	
242.14698	3071	1+
244.12150	5264	1+
246.18023	948	
258.13947	697	
262.13190	401	
263.09532	1396	1+
264.14388	303	2+
265.12332	513	
270.12648	620	
270.15613	370	
271.16114	500	
284.14457	987	
285.14238	466	
288.20409	7748	1+
294.15118	647	
296.16556	479	
297.14640	359	
298.18553	568	
301.18120	1275	2+
302.17831	689	
303.20276	380	
311.16679	6143	1+
315.13200	363	
316.15466	362	
327.16877	565	
329.18526	23732	1+
330.68109	480	
337.16397	383	
339.20229	2271	1+
341.18047	2266	2+
342.18337	594	
343.68311	393	
344.17552	380	
345.18526	470	
355.18522	1281	2+
357.20500	714	
359.19150	600	
360.18753	360	
363.14064	508	
363.26046	355	
365.19022	353	
368.67940	457	
372.19016	828	
373.17609	440	
377.18022	1788	2+
381.15949	724	
382.20081	1059	
383.20685	1355	2+
384.22315	369	
385.68938	2214	2+
394.70134	2607	2+
398.18489	659	
399.22256	959	
400.21637	5683	2+
401.21611	2452	1+
404.20953	672	
409.18611	518	
413.19654	729	
414.21862	447	
416.25743	12901	1+
417.73347	348	
418.72812	474	
421.71371	1288	2+
423.20185	364	
425.21557	922	
426.20436	1609	2+
427.17854	590	
430.24063	718	
431.22210	464	
436.21111	350	
440.23661	1298	2+
442.22951	657	
443.20590	665	
444.18576	565	
445.20705	581	
446.19154	383	
447.22207	362	
448.20763	441	
450.71396	393	
452.22415	421	
453.21480	384	
454.22561	432	
455.22439	383	
456.20716	400	
457.24598	444	
458.24891	1149	2+
459.23277	613	
459.71180	789	
460.22859	378	
462.24950	380	
463.22934	402	
464.23731	430	
465.21664	353	
466.20663	657	
467.22883	370	
467.72048	358	
468.21687	3905	2+
470.22986	512	
471.23230	428	
472.22468	599	
474.76332	2763	2+
476.23076	15326	2+
479.72812	387	
480.23730	521	
483.20727	631	
484.26505	2164	2+
485.24504	96050	2+
488.24202	5298	2+
491.24359	543	
492.20198	406	
493.23262	606	
494.25107	36643	2+
497.24317	390	
499.23986	646	
500.26657	516	
501.25474	941	
502.24559	502	
503.25559	527	
503.76630	539	
504.25425	646	
505.24740	452	
506.26772	584	
507.27004	487	
507.78313	454	
508.26819	397	
508.74891	486	
509.25266	6870	1+
509.76626	2770	2+
512.75556	499	
518.27365	4981	2+
520.24517	757	
520.75119	403	
521.25528	737	
522.27197	482	
523.26037	364	
524.24324	371	
524.77877	368	
525.26031	437	
526.24910	396	
527.28049	3247	1+
528.77335	422	
529.26629	4818	1+
529.77100	372	
533.26445	2874	1+
533.77631	691	
537.22154	763	
537.78046	2397	2+
539.23420	542	
540.26810	440	
541.25115	499	
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542.27525	4089	2+
545.30145	16233	1+
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550.26461	417	
550.78809	4975	2+
554.26389	687	
555.24201	5767	2+
557.26358	563	
559.28509	575	
560.28295	539	
562.26627	660	
563.28366	747	
564.24960	438	
565.25716	589	
566.27302	489	
567.27094	545	
567.79343	536	
568.28013	837	
568.76860	372	
569.26537	462	
571.30038	6646	1+
571.78325	382	
572.80705	364	
575.28924	790	
576.30239	881	
576.79594	982	
577.29036	3889	2+
580.27482	424	
581.26732	397	
582.27981	471	
583.26186	504	
584.27539	459	
584.74780	358	
585.30195	2428	
585.79709	7112	2+
587.29528	6747	1+
587.80999	2661	1+
591.80433	499	
592.31834	4893	1+
592.81370	6251	2+
593.80916	9898	1+
594.31137	13305	1+
594.81066	14243	2+
596.32230	8965	
596.82180	5149	
597.33559	21633	2+
600.31403	494	
601.35513	389	1+
603.30872	567	
609.26881	367	
610.23976	460	
617.30320	451	
618.29392	415	
622.32074	552	
624.32035	354	
625.28949	985	
626.28892	739	
627.28680	413	
641.33462	520	
642.32238	4530	1+
657.34846	570	
659.34988	31888	1+
666.25121	809	
667.29244	419	
667.84246	483	
668.27956	422	
670.32403	617	
671.32880	464	
681.35367	848	1+
683.27203	742	
684.28772	650	
685.31676	549	
689.32627	2191	1+
701.31755	378	
703.37516	365	
709.36316	958	1+
723.38692	772	
724.39818	416	
734.37650	8195	1+
750.35647	355	
753.35317	2157	1+
765.40643	479	1+
770.37148	6038	1+
788.39540	34576	1+
796.35739	634	
797.36294	435	
798.38391	358	
799.42547	1847	1+
817.42175	669	
824.38901	518	
835.43523	13389	1+
841.41210	1003	
842.42014	2703	1+
851.40145	1417	1+
859.43440	63497	1+
870.41049	371	
879.46594	221	1+
915.49055	298	1+
924.47921	507	
935.42647	228	1+
946.46625	410	
948.51936	1656	1+
951.45425	1416	1+
967.52282	164	1+
969.48201	1088	
970.46650	9289	1+
987.49487	22927	1+
1035.54003	1431	1+
1074.55364	253	1+
1092.57254	1966	1+
END IONS

BEGIN IONS
TITLE= Cmpd 758, +MSn(847.7508), 76.8 min
PEPMASS=847.75082	94230
CHARGE=3+
159.09700	313	1+
168.05036	130	
175.11292	112	
186.06662	935	
187.09653	1114	1+
197.12168	91	
201.11125	240	
204.08160	3057	1+
215.13024	392	
232.13991	1328	1+
246.17938	227	
255.16823	227	
263.13894	185	
296.19250	90	
297.12633	71	
300.19229	2350	1+
310.21264	974	1+
314.21365	224	
315.14770	80	
319.17335	2255	1+
325.18779	133	
328.22266	965	1+
342.21243	91	
344.19066	657	1+
349.14624	95	
351.21417	114	
357.16829	115	
358.15543	97	
359.23911	130	
364.19151	160	
366.15217	1263	2+
367.13845	219	1+
369.21394	1509	1+
375.67188	362	2+
387.22763	1953	1+
399.29555	728	1+
402.18285	78	
406.20943	2494	1+
414.19179	118	
415.17863	120	
416.22978	107	
426.23826	182	
427.29482	2847	1+
432.21888	1717	2+
434.23685	81	
434.75693	67	
435.20819	85	
442.20645	73	
443.24244	97	
444.22861	77	
446.20748	73	
448.23347	161	
454.28599	344	1+
458.23986	417	1+
464.28256	823	1+
469.77846	101	
471.26512	84	
472.31577	486	1+
473.73008	317	
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878.91499	1345	2+
883.45853	72	
887.45666	2447	2+
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892.40330	478	1+
896.47105	412	1+
896.95962	75	
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920.46022	104	
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975.49563	76	
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981.42885	66	
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990.53923	91	
992.95832	90	
993.45691	133	
994.41994	77	
1001.51410	309	1+
1007.46911	84	
1012.47488	591	2+
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1021.48017	1800	2+
1046.52402	81	
1052.62088	101	
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1063.54729	1236	1+
1068.59293	70	
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1069.53658	107	
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1078.02585	102	
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1104.06121	72	
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1121.56090	519	2+
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1226.62336	174	
1227.64652	133	
1262.75386	678	1+
1315.65509	379	1+
1478.66696	86	
1578.82302	81	
END IONS

BEGIN IONS
TITLE= Cmpd 871, +MSn(724.3762), 88.9 min
PEPMASS=724.37624	328342
CHARGE=2+
157.08314	305	
172.05889	494	
175.10619	2202	1+
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200.12971	2149	1+
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228.13063	2059	1+
240.12603	445	1+
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285.15511	1470	1+
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325.68298	79	
327.19691	83	
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331.18154	86	
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339.19584	1174	1+
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448.21454	84	
449.19964	101	
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467.24851	279	
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729.37819	244	
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754.33911	1488	1+
762.34613	82	
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785.36579	243	
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800.34898	84	
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816.41566	93	
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840.38992	83	
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866.42923	155	
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898.39476	108	
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996.46876	199	
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1273.60337	112	
1274.67063	115	
1291.67111	166	
1292.73473	135	
1348.68955	562	1+
END IONS

BEGIN IONS
TITLE= Cmpd 752, +MSn(697.6842), 76.3 min
PEPMASS=697.68418	239817
CHARGE=3+
172.06169	105	
173.11520	1101	1+
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186.07803	106	
187.13299	256	
197.12054	132	
199.17335	4051	1+
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249.14457	125	
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274.12231	110	
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313.16938	94	
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319.14507	2754	1+
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328.18794	337	1+
330.15620	157	
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599.33428	79	
601.38704	100	
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690.33330	107	
691.35141	4775	3+
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737.33850	128	
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744.38706	92	
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765.36157	78	
774.36212	79	
775.35811	78	
777.45364	1106	1+
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791.38767	88	
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798.33857	86	
800.45171	84	
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809.42398	102	
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812.44322	926	1+
817.41542	119	
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858.43193	99	
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871.43245	155	
871.91286	88	
876.40030	80	
877.48910	132	
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879.48246	168	
880.44126	450	2+
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912.45769	654	1+
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937.45308	80	
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980.47536	244	2+
989.48765	2756	2+
993.50160	104	
1025.57253	1061	1+
1056.53210	992	1+
1138.66069	423	1+
1169.62194	1553	1+
END IONS

BEGIN IONS
TITLE= Cmpd 75, +MSn(641.8547), 26.7 min
PEPMASS=641.85466	516186
CHARGE=2+
157.07624	504	
169.11566	1571	1+
175.06196	2426	1+
183.10960	407	
185.08194	1727	1+
191.10915	714	
197.12157	1272	1+
199.17393	38017	1+
199.49184	254	5+
201.11310	1949	1+
213.09429	4694	1+
218.14657	476	
219.10785	1286	2+
224.10532	473	
226.14638	449	
227.17242	22606	1+
230.11076	2916	1+
242.11333	1221	1+
244.11376	649	
246.62952	410	2+
251.14472	464	
254.13919	868	
255.14584	3315	1+
255.64103	660	
260.19164	4404	1+
262.12436	416	
266.15755	593	
269.14171	2829	2+
272.15992	704	
282.14332	370	
283.17302	581	
284.16802	6169	1+
296.19843	3534	1+
298.15741	487	2+
300.13958	593	
306.64018	1389	2+
311.17251	12109	1+
314.20919	7856	1+
319.19496	762	
320.17577	228	2+
324.12594	399	
325.16950	686	2+
326.16170	3983	2+
328.19437	379	
329.15031	2012	1+
332.19902	925	
333.18143	725	
333.68090	467	2+
337.19159	376	
339.23928	514	
340.17097	549	
341.15417	14744	1+
342.67374	1380	1+
345.20865	551	
347.16596	880	
349.22558	739	
355.19281	5565	1+
356.17685	3052	2+
360.19390	701	
364.17097	405	
367.22792	4750	3+
368.20495	2261	1+
368.68755	2076	2+
371.19935	437	
371.65503	468	
373.20319	2376	2+
374.20339	467	
375.22666	549	
382.16992	366	
382.70284	6189	2+
385.22042	2114	2+
386.23753	627	
387.16298	710	
390.20111	1137	2+
395.20432	368	
396.24447	4437	1+
404.18165	1404	
404.68968	890	2+
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407.19474	438	
409.26412	369	
411.19081	385	
413.20233	2642	2+
414.23242	686	
415.23964	472	
416.21488	445	
417.22503	379	
421.19791	440	
422.21208	722	
423.22015	839	
424.24584	7494	1+
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431.22850	510	
431.71771	520	
432.23086	553	
433.23482	1221	2+
434.23636	403	
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448.20515	363	
449.22031	525	
449.73815	7578	2+
451.22004	928	
452.21477	701	
454.22064	546	
455.22261	589	
456.21463	701	
457.21901	362	
458.29687	1500	
458.75397	3075	2+
460.23207	2447	2+
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463.26602	474	
466.23827	545	
467.23573	680	
467.76841	4953	2+
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472.24170	539	
473.24077	1314	2+
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476.25578	930	
477.23960	619	
479.20335	1119	
480.22288	7198	2+
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486.27516	5424	1+
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492.25176	2048	1+
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497.21870	4347	2+
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501.23246	416	
502.23902	528	
503.23752	414	
504.24771	473	
505.23859	3115	1+
509.26598	1070	
510.26960	18596	1+
510.75566	2120	1+
514.24945	432	
515.21792	11022	1+
519.25945	926	
519.76502	10283	2+
524.26529	441	
525.23856	464	
528.29530	831	
528.77420	45394	2+
532.27861	851	
532.78954	417	
533.27907	728	
533.76615	801	
534.28621	6724	1+
536.76590	476	
537.27615	8844	1+
544.25574	395	
544.77159	427	
545.27401	982	
545.77630	4150	2+
547.27362	766	
549.31450	588	
550.33824	1112	2+
552.30285	644	
553.27816	28247	2+
555.29953	6522	1+
556.78286	482	
561.27325	543	
563.27766	625	
564.28329	575	
565.26265	536	
567.25553	659	
567.80182	401	
568.26389	382	
569.27911	1535	3+
570.27426	588	
572.27885	634	
573.32166	3098	1+
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576.28965	3715	1+
576.80779	787	
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584.27765	531	
585.31465	11743	2+
588.30914	3578	2+
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594.26871	629	
595.30754	1882	1+
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606.29724	2803	1+
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615.28992	737	
616.28188	367	
617.28413	616	
618.31389	725	
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620.30929	672	
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622.31126	403	
623.31594	976	
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624.32317	4908	1+
629.27600	613	
630.29943	753	
631.30444	754	
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632.32837	823	
632.84408	16883	2+
635.30491	2425	1+
638.32542	819	
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639.34426	9000	1+
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651.31612	14766	1+
658.38079	425	
659.27157	620	
660.33609	531	
666.35452	2370	1+
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675.32476	657	
676.33051	972	
677.32626	394	
679.31058	385	
683.32704	387	
686.40161	782	
687.38918	389	
689.33014	383	
690.33663	514	
692.36213	889	
693.33450	870	
694.31299	428	
698.32379	385	
700.85795	3593	2+
710.37423	12201	1+
714.34801	673	
715.33494	394	
716.30650	531	
717.31850	443	
719.35375	467	
720.36126	373	
730.35836	413	
731.35946	393	
732.33882	388	
734.34192	383	
736.36783	4441	1+
742.30941	532	
743.29953	506	
745.39911	607	1+
747.37057	2510	1+
752.33746	472	
755.43332	920	
756.40011	567	
760.33313	493	
762.35763	485	
763.37134	477	
764.39840	8590	1+
769.43357	1219	1+
773.41811	800	
775.38564	376	
779.39494	2657	1+
789.35817	670	
790.36410	709	
791.34341	491	
793.37455	8998	1+
797.41609	17668	1+
805.37677	476	
806.39095	429	
807.36669	1889	
808.37209	4467	1+
813.34479	548	
814.34714	485	
823.39804	550	
824.41104	394	
825.38234	10991	1+
831.34264	782	
832.35975	474	
846.37175	657	
847.36180	886	
848.37281	544	
849.36982	482	
850.38276	362	
851.40764	390	
853.41503	264	2+
855.37663	270	1+
862.40882	888	
863.38469	407	
865.46237	153	1+
870.93624	362	
875.40910	603	1+
880.42079	11305	1+
890.42423	7821	1+
896.44752	546	
898.46903	15351	1+
903.42450	570	
904.41634	509	
910.45080	668	
911.44299	462	
916.50067	876	1+
919.45687	1417	1+
921.43924	2526	1+
928.47151	399	
929.47253	444	
934.52955	449	1+
938.46935	4794	1+
941.49094	617	
942.49672	419	
943.52599	581	
945.47427	178	1+
947.44872	1597	1+
959.43849	4113	1+
969.50269	6466	1+
977.46349	24398	1+
987.48348	4937	1+
993.43012	567	1+
1038.52276	2206	1+
1056.54113	28139	1+
1090.54532	406	1+
1105.54904	3279	1+
END IONS

BEGIN IONS
TITLE= Cmpd 220, +MSn(824.3852), 36.3 min
PEPMASS=824.38516	93979
CHARGE=3+
175.10603	144	
186.06797	237	
204.08069	1047	1+
208.07612	122	
225.09599	2140	1+
289.15373	182	
289.18597	127	
303.18256	272	
324.17207	3448	1+
343.19459	181	
364.18129	141	
366.15431	291	
367.15241	142	
377.19898	144	
378.18675	185	
379.18941	124	
395.24626	122	
406.17366	330	
407.17571	129	
419.22323	181	
422.71534	116	
423.24182	1876	1+
426.23163	349	
427.23466	153	
433.21038	122	
436.26241	150	
445.27837	134	
462.26309	379	
466.23555	331	
467.24959	117	
472.25073	405	
475.20477	125	
480.26252	495	
481.25883	263	
487.23688	168	
490.27250	2818	2+
491.26680	1055	1+
493.22126	486	
511.25082	177	
514.30309	209	
515.71782	511	
516.22314	269	
516.71982	1251	2+
518.30028	174	
519.25517	209	
532.29662	148	
539.31135	219	
542.20764	136	
543.73512	144	
544.23563	2589	
544.73112	1704	
545.22856	6262	2+
551.29209	2160	1+
552.82195	183	
555.26334	144	
556.21353	360	
556.70245	159	
557.22977	228	
560.29186	153	
560.80250	416	
561.29989	353	
562.26489	289	
563.24368	244	
564.22308	182	
570.21077	130	
571.20278	273	
572.20918	238	
572.69248	169	
575.34746	488	
576.34948	221	
580.27684	1760	1+
581.76530	126	
584.27461	126	
585.33267	1225	1+
589.29202	124	
596.32598	169	
602.36224	148	
603.35252	5958	1+
608.31005	202	
609.31293	366	
613.80774	458	
614.31245	323	
616.28724	147	
618.31807	153	
618.77762	174	
619.29575	216	
620.38031	15377	1+
620.78184	121	
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624.80630	281	
625.30598	209	
625.79796	445	
626.32532	409	
626.79601	127	
627.32041	177	
627.78978	215	
628.28187	155	
631.84006	155	
632.80341	172	
637.27931	135	
638.29882	135	
638.97394	167	
642.32773	170	
652.81685	199	
653.30546	125	
654.32980	156	
655.30323	163	
656.84103	123	
671.31868	118	
672.33663	147	
672.84189	130	
679.29364	128	
681.31277	161	
681.80981	240	
682.31086	157	
688.33030	136	
689.30116	121	
690.88717	158	
691.39544	189	
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693.36432	1269	1+
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700.38317	151	
706.30471	156	
717.33664	134	
721.40401	1319	1+
721.93205	262	
724.30071	168	
725.31998	177	
732.35527	157	
745.64721	122	
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751.40313	169	
757.38700	243	
757.88154	169	
758.37908	156	
758.91246	147	
759.37044	144	
763.39852	124	
765.30925	153	
767.36146	133	
767.90065	156	
769.39086	127	
770.36085	159	
771.38810	133	
771.86371	326	
772.35607	295	
772.86434	216	
773.38812	171	
773.88035	117	
774.93547	120	
776.38252	152	
777.31586	346	
778.43304	327	
779.40731	157	
790.33959	119	
790.86182	131	
791.36655	160	
792.35201	131	
795.33185	386	
796.36017	249	
796.71194	164	
803.34704	143	
805.31364	162	
809.40866	127	
810.36775	138	
811.34958	140	
811.90696	127	
812.38996	149	
813.39108	154	
814.85811	122	
815.38319	231	
817.34057	145	
817.76869	141	
818.05884	118	
818.39302	2549	3+
820.41444	2934	2+
821.92359	19723	2+
824.39481	99594	3+
826.74129	1007	
826.95686	188	
827.48938	2118	3+
827.95210	3364	2+
829.41042	33670	2+
831.15118	195	
832.37626	143	
844.40622	261	
845.37653	164	
847.40092	128	
847.89196	134	
857.89439	126	
863.48805	457	
864.45429	233	
875.88445	346	
876.39822	407	
876.90458	196	
877.38861	146	
932.46898	169	
934.50675	148	
960.95152	257	
961.45200	184	
961.94188	160	
962.44639	177	
965.45475	196	
966.45568	135	
979.53772	108	1+
1021.55412	145	
1024.96935	209	
1025.47693	304	
1026.45177	184	
1030.43046	2679	
1031.43171	1647	
1032.43314	5174	1+
1074.51564	327	
1074.99635	239	
1075.51259	204	
1078.55376	189	
1079.55259	124	
1087.44873	205	
1089.44985	549	1+
1123.98786	164	
1124.55951	135	
1125.02722	192	
1226.60588	216	
1227.59915	156	
END IONS

BEGIN IONS
TITLE= Cmpd 81, +MSn(610.3171), 27.0 min
PEPMASS=610.31708	553347
CHARGE=3+
175.10584	482	
187.12923	441	
211.10648	418	
212.12820	471	
215.13654	855	
217.08534	709	
228.13042	1103	
243.13148	570	
244.14520	1355	2+
261.14815	680	
294.16676	598	
295.17886	3183	1+
301.66317	307	2+
303.18173	742	
306.66014	182	2+
311.14394	505	
313.18669	2393	2+
324.15516	409	
325.69719	679	
329.68232	1036	2+
344.17827	450	
353.22048	465	
357.18890	481	
363.71192	538	
366.20817	814	2+
367.70168	1058	
368.20878	538	
371.20512	994	
371.69103	527	
372.19364	475	
376.22410	823	
376.73282	524	
380.20798	2490	2+
397.19752	513	
399.19587	1351	
416.25643	752	
418.22427	1032	
418.72920	501	
422.20080	410	
422.74818	4730	2+
427.17772	140	10+
428.72291	606	
429.20972	562	
429.71963	1637	2+
432.77024	915	
433.26416	756	
436.75022	654	
437.23443	553	
438.72547	3275	2+
441.20382	425	
447.18245	1090	
447.75056	5884	2+
454.23892	456	
457.22530	529	
458.75857	1115	
459.26052	894	
463.23691	620	
463.72566	568	
468.74958	678	
469.25225	792	
470.24570	454	
470.76266	525	
471.26774	944	
472.25425	610	
473.24402	416	
475.24442	450	
478.26448	603	
478.76484	830	
479.24701	698	
480.23090	1071	
480.73216	619	
481.20940	477	
483.28011	806	
486.26272	531	
487.28312	3241	1+
487.78016	1471	
489.23798	5268	2+
493.23689	1350	
493.74266	651	
494.25587	488	
497.75997	652	
498.26516	959	
498.77377	431	
505.24625	620	
506.75588	504	
507.26111	648	
509.25635	429	
517.28246	681	
518.25525	525	
519.25913	748	
521.27024	1234	
522.26747	448	
522.77608	530	
523.27163	561	
525.23348	446	
528.25193	708	
530.28422	519	
532.27267	609	
535.65698	548	
535.97982	866	
536.29646	1400	
536.64611	455	
537.27788	498	
539.25136	1227	
540.26985	544	
541.65708	514	
541.98444	574	
542.29849	440	
544.31660	1233	
545.29334	475	
546.25613	1794	3+
547.25622	480	
548.26510	629	
549.27486	457	
549.78528	716	
550.27686	691	
551.26301	468	
551.78075	462	
552.30899	515	
553.29753	471	
554.75981	541	
555.28200	425	
556.28057	836	
556.60510	739	
556.78983	480	
557.28918	959	
558.28835	877	
559.28749	619	
560.28156	651	
560.79567	8020	2+
562.27036	1376	
562.63293	443	
562.76947	514	
563.27039	792	
564.95071	1408	
565.28155	1361	
565.61710	744	
566.25734	514	
567.27298	597	
569.29386	855	
570.95240	17218	3+
573.29223	679	
574.28215	523	
575.26532	780	
575.57400	573	
576.27310	1407	
576.62291	1324	
576.95707	90559	3+
578.92695	678	
579.28186	752	
580.26075	1060	
580.57657	744	
581.28000	454	
584.29287	436	
585.30222	624	
587.30423	5245	1+
588.76991	425	
592.29659	428	
593.30745	525	
594.74920	423	
595.32166	869	
596.30509	677	
597.28800	647	
598.26266	414	
598.65602	586	
598.80218	441	
598.97438	497	
599.29657	1023	
600.30818	414	
600.81917	1030	
601.31111	2469	3+
601.80789	1068	
602.31906	6395	1+
602.82223	4570	2+
604.64762	10805	3+
605.78949	820	
606.29674	938	
606.82285	750	
607.00287	492	
607.31580	6069	
607.64455	560	
607.81577	11234	2+
608.31813	17521	1+
608.60711	452	
609.31945	16298	3+
609.67886	12134	7+
610.32528	208376	3+
611.81556	16211	2+
612.31301	8015	1+
613.82331	28989	2+
618.32279	460	
625.36611	3715	1+
629.31446	470	
630.31715	684	
632.31915	529	
637.84994	966	
638.33318	1093	
646.84836	1456	
647.34791	1416	
648.34941	424	
649.33744	3274	1+
656.37513	463	
658.35737	3729	1+
666.36181	522	
668.33826	411	
690.34767	664	
691.34155	428	
692.32948	716	
714.37462	506	
724.84984	423	
726.40182	565	
731.40907	2711	1+
734.39965	1546	
735.39302	929	
736.89377	544	
737.40776	458	
742.38390	599	
747.37696	840	
748.36219	465	
751.44820	615	
752.42373	422	
759.40869	3555	1+
792.40972	423	
793.37882	731	
794.36579	426	
801.41469	4801	2+
812.40809	1512	
813.40028	502	
818.88056	379	2+
835.44558	504	
842.43408	431	
844.48908	407	1+
848.42217	907	
849.43048	602	
849.93438	473	
850.42982	528	
856.42782	470	
858.43198	3764	1+
858.44366	5856	2+
864.48116	493	
872.49204	467	
876.44367	775	1+
894.49384	1663	1+
985.47932	748	
END IONS

BEGIN IONS
TITLE= Cmpd 588, +MSn(764.3961), 63.5 min
PEPMASS=764.39611	329352
CHARGE=2+
171.06574	223	
173.11746	1147	1+
175.10731	996	
183.10201	748	
186.06517	385	
189.08190	293	
193.08463	212	
201.11832	3443	1+
204.08594	415	
218.13993	157	
221.08846	384	
228.09996	514	
231.09473	135	
238.15571	180	
239.13604	245	
240.12993	182	
242.14430	166	
245.12748	273	
246.10861	761	1+
249.15113	389	
250.15919	221	
256.15173	165	
263.14240	163	
266.15423	305	
272.15288	214	
273.12204	321	
276.13262	238	
277.14570	631	1+
284.16292	5932	1+
291.17628	125	
294.14706	393	
295.16645	245	
296.17678	180	
301.14856	201	
302.17125	941	1+
304.14024	1188	1+
313.18503	165	
314.18057	170	
315.17338	870	1+
319.16561	806	1+
322.15291	5250	1+
325.66247	156	
326.17054	155	
328.18859	137	
329.15014	130	
331.19452	256	
332.19417	160	
334.17943	1597	1+
341.18549	2752	1+
344.19966	256	
345.15895	321	
346.16010	377	
349.19227	125	
359.19973	3261	1+
363.18336	152	
364.16531	336	
365.15714	150	
373.17698	406	
374.16712	648	1+
379.21447	3371	1+
381.18207	2496	1+
389.22506	128	
390.20234	303	
391.16823	1958	1+
402.19709	232	
403.20331	283	
405.17401	236	
407.22941	979	1+
409.18001	5822	1+
415.18503	152	
417.21800	380	
418.20861	199	
419.18510	249	
420.21790	391	
421.21469	227	
427.24556	173	
435.22936	1779	
436.23331	15196	1+
440.20730	131	
442.21260	125	
445.21952	158	
446.21829	179	
447.23663	1241	1+
447.74264	124	
454.27653	135	
458.23003	2552	1+
469.24176	129	
470.25225	134	
472.27526	365	
473.26321	166	
474.24647	152	
476.25247	993	
477.23711	2373	1+
478.75195	1557	2+
485.24956	135	
486.23252	3691	1+
492.23116	225	
494.26385	10765	1+
495.76385	191	
500.28300	356	
501.26397	195	
502.26644	156	
503.24590	375	
503.77148	1112	1+
504.24928	8580	1+
512.25505	165	
515.24273	129	
517.24011	144	
518.26117	1247	2+
521.24381	177	
522.25851	19014	1+
527.30621	165	
530.28498	248	
531.26924	162	
532.25083	264	
533.27274	168	
534.27242	181	
535.30234	134	
536.27522	1323	1+
540.26787	301	
540.59800	216	
541.27462	186	
545.29365	129	
548.29939	266	
549.31485	4751	1+
555.30607	210	
560.30061	179	
561.24618	156	
562.30555	226	
568.28909	132	
569.27772	227	
570.28427	340	
570.72350	201	
571.29296	360	
571.73103	233	
572.29604	323	
573.29400	188	
576.30531	353	
577.29883	147	
578.30703	181	
581.29616	160	
582.31358	220	
585.30753	2414	2+
587.28850	876	1+
589.32944	372	
590.31527	1360	1+
596.78749	176	
597.32088	144	
599.31694	2239	1+
602.83273	145	
603.30302	159	
604.81393	277	
605.29951	1578	1+
605.79127	137	
607.34330	4358	1+
610.86416	204	
611.32113	296	
613.81940	1858	2+
617.32545	3855	1+
623.30322	1104	1+
629.30942	266	
630.28001	147	
631.30616	197	
632.34508	138	
635.34355	8168	1+
638.82592	136	
642.33678	169	
643.35531	128	
646.34098	368	
646.82420	569	
647.32174	1098	2+
650.33534	188	
655.33746	12039	2+
659.33047	128	
660.35771	204	
662.28833	130	
663.36460	6478	
663.92017	136	
664.34316	20390	2+
669.82812	142	
674.31112	124	
676.34560	125	
679.31706	156	
681.31759	198	
684.38063	164	
685.35625	133	
686.38574	138	
689.85484	1775	2+
690.35368	1111	1+
698.85462	393	
699.35362	2034	1+
699.85209	1211	2+
706.35852	160	
707.85585	7542	2+
710.87430	134	
716.33474	282	
717.35163	182	
718.37036	1870	1+
724.37897	329	
724.86715	214	
729.36561	155	
733.37489	200	
734.35040	675	1+
736.38905	1975	1+
737.88724	258	
738.90018	132	
741.86770	167	
742.37477	230	
742.88826	124	
744.41495	181	
745.34951	164	
745.84731	144	
746.39260	9013	2+
749.38342	154	
752.35700	373	
752.86187	156	
753.35834	245	
755.39214	7823	2+
758.70475	138	
759.40955	202	
760.37664	172	
760.81023	147	
761.38505	760	1+
761.90237	202	
762.88454	925	2+
764.40239	49270	2+
767.35517	1872	2+
769.39236	1251	2+
770.72144	225	
774.39248	306	
775.39296	253	
779.35569	198	
780.38604	136	
791.39516	153	
792.40314	10327	1+
811.41380	145	
829.42543	249	
830.39134	155	
842.38206	135	
847.42507	409	
848.42652	237	
849.42456	182	
857.43414	129	
865.44000	1286	1+
874.43412	180	
875.44806	511	
876.42620	912	1+
885.99756	206	
886.46833	304	
887.47530	156	
891.45224	137	
892.45784	268	
893.45506	30048	1+
951.49253	155	
956.49662	1002	1+
961.46361	242	
979.48863	1114	1+
988.46949	128	
989.52619	220	
1006.53910	13746	1+
1035.51506	392	1+
1074.56711	163	
1075.54078	151	
1092.56749	939	1+
1149.58790	159	
1169.60779	2038	1+
1226.63151	2480	1+
1327.69052	397	
1328.65352	376	
1414.71149	159	
1415.72336	141	
END IONS

BEGIN IONS
TITLE= Cmpd 748, +MSn(789.0604), 76.1 min
PEPMASS=789.06034	660608
CHARGE=3+
168.05363	199	
175.10323	160	
185.15328	110	
186.06786	1280	1+
189.07388	87	
199.14666	158	1+
200.11747	123	2+
204.08304	2684	1+
213.13936	102	
214.11683	472	1+
226.11072	152	
227.16909	130	
228.13226	100	
229.12375	160	1+
234.14014	625	1+
239.17266	76	
243.12711	251	1+
246.13650	249	1+
256.13701	85	
260.18572	82	
263.13476	174	1+
265.13001	273	1+
269.11522	70	
278.15842	175	1+
281.13121	75	
286.13626	147	1+
295.11963	80	
298.66821	137	2+
302.15750	133	1+
307.14475	73	
316.12780	74	
323.66919	80	
326.18136	177	1+
328.13774	340	1+
334.16027	83	
339.15671	83	
341.20260	164	
345.16330	564	1+
348.16022	120	
355.17313	95	
357.21382	84	
360.17950	113	
362.19421	88	
363.17889	367	1+
366.14545	1180	
367.22634	92	
369.21146	80	
375.20177	295	1+
376.20271	240	2+
385.23033	68	
386.68899	117	
387.20360	163	1+
396.16891	104	
399.22766	335	1+
406.13893	74	
412.24098	74	
413.22153	131	
413.63915	69	
414.21827	385	1+
414.72117	200	2+
421.21383	73	
422.72891	92	
425.27054	73	
426.22874	133	
427.15806	101	
429.18971	83	
431.73704	100	
434.21429	371	2+
440.23389	120	2+
441.27189	188	2+
443.23281	69	
445.21169	239	
449.26849	102	
452.19693	105	
453.21568	189	1+
455.23734	325	1+
457.73126	255	2+
459.21003	210	1+
460.64549	72	
463.02139	73	
463.25821	258	1+
468.16591	123	8+
469.22546	71	
470.23769	340	1+
472.23497	370	1+
476.27310	352	1+
479.24868	271	1+
484.20746	121	3+
485.25192	123	
485.89105	128	1+
487.26210	101	
488.27811	442	2+
489.27401	123	
491.27610	78	
492.25755	208	1+
494.87828	77	
496.25062	207	2+
497.23628	225	1+
499.13547	107	
501.28015	341	2+
504.25064	180	1+
505.74613	121	
509.23859	571	2+
511.23593	93	
513.22563	68	
514.26091	321	1+
515.78829	73	
516.21446	321	1+
517.73326	490	2+
518.25000	718	1+
522.19963	119	
522.31664	249	2+
522.77712	141	1+
524.27252	293	1+
525.73512	110	
526.74106	1088	2+
528.75694	249	2+
530.31283	154	1+
532.26870	178	
532.76420	76	
533.29611	354	1+
535.27418	245	
537.79018	104	
539.34769	223	1+
542.26609	234	2+
543.26577	158	1+
544.72249	107	6+
545.29314	373	
545.78333	382	1+
545.88256	110	
546.79489	450	4+
547.28383	391	1+
550.25972	438	1+
550.62882	69	
551.52274	69	
552.75107	136	1+
554.22826	114	
555.30544	163	
555.72721	227	1+
557.34670	138	
558.24887	76	
559.23699	112	
560.25782	106	
561.26178	244	1+
565.23394	81	
565.77843	81	
568.25055	721	2+
568.94839	202	3+
570.80505	89	
571.27391	388	1+
572.26405	1035	1+
573.74092	546	1+
574.26275	552	2+
576.25250	111	
576.33365	126	
576.93162	69	
577.24557	241	1+
578.77901	345	2+
580.81822	178	1+
582.25657	3840	2+
585.26275	79	
585.81043	161	1+
586.47273	347	5+
588.92302	75	
591.30690	1071	1+
591.80844	350	2+
595.29272	415	1+
595.57853	73	
597.05781	243	4+
598.80308	144	1+
600.36292	156	1+
601.83819	718	2+
603.27057	139	
604.36778	83	
605.18113	370	1+
605.80898	114	
607.30193	553	1+
610.79936	139	
611.82764	151	
612.30503	367	2+
613.26953	386	1+
616.28799	567	1+
616.83875	250	4+
620.76209	252	1+
621.33942	115	
621.76258	334	2+
623.75086	255	4+
624.80527	347	
625.29564	419	1+
626.84239	202	
628.30838	160	
628.79145	240	1+
629.10440	74	
630.31780	272	
630.79751	666	2+
632.32200	429	2+
633.13698	141	6+
634.30746	285	1+
638.80144	2744	2+
641.33851	363	1+
642.92737	117	
643.32791	295	1+
643.78198	143	1+
645.30539	220	1+
645.99810	84	
649.84667	239	2+
650.84420	184	6+
651.31398	351	2+
652.86352	250	5+
653.68214	292	3+
653.78269	108	
655.31656	389	2+
657.29662	393	2+
658.65757	74	
658.80832	394	1+
659.34706	696	2+
659.54472	89	
661.30779	147	
662.33394	1753	1+
662.98887	76	
664.80175	466	2+
666.84377	287	1+
668.29327	459	1+
669.84562	161	1+
671.79374	178	1+
672.33360	244	1+
673.84176	488	1+
675.33845	591	3+
677.27444	303	5+
678.30609	217	
678.66034	96	
678.85301	227	
679.34951	647	2+
681.71678	109	
682.34627	702	1+
682.81853	88	
685.87534	75	
686.36692	91	
686.82152	644	1+
687.32611	1211	2+
690.17499	112	
690.35612	120	
691.39132	270	1+
692.21982	105	
693.28349	95	
695.33855	104	
695.82683	2419	2+
698.24550	238	3+
700.84029	118	1+
701.33846	413	1+
703.06151	130	1+
704.87622	73	
705.34689	316	1+
706.84227	72	
708.91511	370	2+
709.71193	77	
710.84413	95	
710.96853	130	
711.31883	548	3+
711.97350	407	6+
713.35807	76	
713.72056	140	
714.39514	286	2+
716.32381	246	2+
718.42336	143	1+
719.73265	101	
721.35176	290	2+
721.86309	492	1+
722.87749	534	2+
724.80420	256	2+
726.34471	696	1+
728.72303	71	
728.86508	321	2+
730.35980	386	2+
731.11079	80	
732.37869	341	2+
733.67320	84	
734.35109	151	
734.78467	188	1+
735.05526	79	
735.36141	304	1+
736.87077	248	1+
737.37398	200	
737.82358	694	3+
737.87009	497	4+
741.42422	285	1+
742.34755	268	1+
743.35032	1506	2+
746.22281	103	
746.69452	254	5+
746.69551	186	1+
748.46110	319	5+
749.36968	4433	1+
749.87433	87	
750.00169	118	
750.38016	1514	3+
751.39776	977	4+
752.36992	3662	2+
753.87813	479	4+
754.68962	267	3+
756.77941	179	1+
757.34111	342	2+
758.09667	94	
759.35116	267	1+
759.36226	344	5+
760.39301	264	4+
761.80613	81	
762.96146	140	
764.38478	731	2+
766.24966	85	
767.48425	76	
767.83080	169	
768.03997	792	3+
768.87793	780	4+
770.26715	94	
770.52342	170	1+
771.38741	337	1+
771.57964	265	3+
772.79407	346	2+
774.38687	186	
775.39358	348	2+
775.80937	79	
777.39717	384	2+
777.73279	151	
779.02079	237	1+
779.38799	1104	1+
780.41024	848	5+
780.88302	1054	2+
782.42203	1558	3+
783.71879	1607	3+
785.90442	1916	4+
786.90744	600	
787.43022	773	
787.87240	2556	1+
788.44323	3518	3+
788.69040	131	
789.39355	6354	1+
790.07854	9112	3+
791.86166	2053	2+
793.36353	1075	4+
793.39398	1696	1+
793.90508	2109	2+
795.40688	748	3+
799.90639	227	1+
800.38263	548	1+
802.85562	68	
806.37758	124	
808.42948	365	1+
808.90757	940	2+
810.25436	68	
811.38547	71	
812.23514	69	
818.47011	138	1+
820.39240	186	4+
822.37621	220	1+
823.91467	70	
824.53510	190	1+
828.35696	142	
830.44926	258	2+
831.38259	240	2+
833.73296	172	2+
835.47722	341	1+
838.39954	381	1+
843.69739	348	4+
849.37478	157	
850.46373	130	1+
852.41727	483	2+
853.58068	85	
854.41003	243	1+
854.95366	75	
859.89074	73	
860.41684	126	
861.68267	72	
862.45799	2398	1+
867.42131	295	1+
868.02636	84	
872.44863	70	
876.46623	153	
879.46753	133	
883.46008	89	
885.57961	69	
886.91520	447	2+
889.45587	95	
893.26286	71	
894.47023	74	
895.44332	255	1+
898.11120	70	
906.48905	68	
915.95314	86	
916.45598	138	1+
919.44999	117	
920.35712	126	1+
922.47057	304	1+
928.14763	69	
930.09622	255	3+
931.63497	144	1+
938.49247	76	
939.39210	81	
942.96554	107	
946.43107	72	
949.96936	76	
951.61894	68	
952.41378	70	
953.51113	146	1+
964.47090	100	
975.54894	689	1+
977.99884	69	
988.46161	136	1+
994.47681	72	
1001.66182	79	
1005.50861	268	1+
1010.52750	76	
1012.48182	72	
1030.51962	82	
1034.51140	144	
1035.42095	91	
1036.44483	171	
1042.40321	68	
1049.54127	75	
1059.53373	101	
1072.58198	122	
1084.00854	71	
1084.44818	74	
1089.61573	301	
1090.57148	178	
1092.60711	75	
1093.28383	83	
1110.53230	114	
1163.50587	437	1+
1277.55625	82	
END IONS

BEGIN IONS
TITLE= Cmpd 591, +MSn(509.9328), 63.7 min
PEPMASS=509.93283	45836
CHARGE=3+
173.11595	2631	1+
175.10557	1545	
183.10405	1016	
185.08676	437	
187.13044	484	
189.07737	835	
190.09059	464	
193.08545	712	
200.13298	2798	
201.11831	5835	1+
203.10013	2607	1+
213.08730	1334	
215.13201	1234	
221.08759	697	
226.08170	1583	
228.11890	2372	1+
231.10045	4561	1+
240.13549	456	
244.09556	2559	1+
246.10939	842	
249.16104	1403	
258.14667	688	
262.12851	384	
270.15725	747	
275.16186	5169	2+
277.14338	623	
280.15298	1130	2+
284.16342	1331	
285.15976	501	
294.15087	1623	
295.14764	531	
304.16173	698	
305.16441	916	
306.17490	646	
311.17481	683	
312.16390	605	
315.16128	1341	
315.66371	442	
317.15971	435	
318.17103	707	
319.16883	502	
322.15373	4774	2+
323.16232	1016	
323.66899	1638	2+
326.16913	559	
327.14363	552	
332.18328	2829	2+
334.19157	1966	2+
335.18419	455	
339.19472	976	
341.18747	692	
341.69380	474	
342.19453	474	
344.18861	542	
345.14909	6841	1+
345.69542	462	
350.69177	513	
351.18508	609	
357.20804	954	
358.20354	408	
359.19827	1114	
359.69467	8141	2+
362.18213	490	
363.17826	553	
364.16635	568	
368.69976	3396	2+
373.16230	829	
374.15031	560	
379.20906	9250	2+
380.20940	1942	
381.18352	4692	1+
388.19641	960	2+
391.17340	2736	1+
396.70520	1964	2+
401.19429	414	
402.22981	679	
403.20062	465	
406.20710	890	
406.71635	439	
407.23140	1067	
407.69915	665	
409.17939	7221	1+
413.20911	1097	
415.21177	690	
415.70747	450	
416.21544	401	
417.21388	991	
418.21058	590	
419.20920	2725	2+
420.21346	791	
424.21505	6638	2+
429.71412	1051	
430.22533	1295	
431.23508	468	
432.23691	471	
433.22108	598	
435.22372	2413	2+
436.23419	114800	1+
438.72215	8297	2+
441.19784	518	
442.22508	672	
446.21982	1162	
447.23193	6324	2+
453.23169	428	
458.23306	3732	2+
459.23135	1552	
460.24217	555	
463.21732	447	
467.73368	500	
468.23824	525	
472.24587	669	
472.73946	394	
473.24644	481	
476.25340	1259	
477.24763	1567	
478.23810	724	
480.22319	384	
481.23881	685	
481.75682	524	
486.24100	3334	2+
487.22784	1267	
488.23985	475	
490.24462	2755	2+
492.23120	863	
493.22964	428	
494.26272	10740	1+
494.76998	458	
495.76229	577	
498.25771	716	
499.24315	459	
500.25909	613	
501.25752	467	
502.23978	456	
503.29494	515	
503.77672	1087	
504.25193	8834	1+
504.60034	619	
506.56664	378	
507.22128	7278	1+
507.71103	1758	
508.21426	6527	2+
511.89830	1253	
512.23878	1310	
512.55518	1611	
512.88851	1152	
513.24575	1092	
513.59244	394	
514.25578	455	
515.25871	458	
518.26644	986	
519.27136	493	
520.27205	467	
521.77949	438	
522.26035	19306	1+
524.78844	418	
526.28298	500	
532.28902	705	
533.29224	523	
534.23823	421	
536.27289	975	
539.29216	637	
543.30211	403	
546.26374	526	
548.29037	587	
549.31645	21010	1+
553.27118	425	
559.29869	4373	1+
564.27648	380	
568.30517	5770	1+
576.29187	457	
576.78817	677	
577.29892	658	
578.29939	407	
585.29566	515	
587.29093	905	
588.28656	787	
590.31943	1002	
591.32019	481	
599.31662	1648	
600.31627	911	
604.80197	495	
605.29785	4744	1+
605.80385	540	
607.33196	4170	1+
617.32307	3801	1+
621.30488	642	
623.30417	1314	
624.30186	459	
629.30371	591	
630.30133	394	
633.29994	396	
635.34153	8145	1+
643.30018	730	1+
646.33070	7284	1+
646.82369	668	
655.32372	583	
655.83479	1012	
656.34217	719	
656.85228	405	
663.35929	28903	1+
664.85206	473	
667.37586	1581	1+
672.33723	381	
674.33663	1308	
675.34251	571	
681.32897	457	
681.84372	405	
682.35367	697	
690.34628	1008	
690.84840	536	
691.35686	574	
698.84832	506	
699.34271	1200	
699.84382	788	
700.36933	1328	
701.37759	500	
708.37701	564	
710.79707	419	
711.79199	426	
716.33050	691	
717.34037	442	
718.38207	5509	1+
734.34804	1145	
735.34752	834	
736.39224	2117	1+
752.34853	853	
753.36007	412	
757.41084	901	1+
761.35559	446	
762.34727	412	
766.48607	588	
774.39155	959	
775.38554	6730	1+
779.37133	414	
792.40313	10054	1+
803.38441	992	
829.40715	545	
830.39938	587	
831.38906	464	
837.41113	942	1+
847.42282	2950	1+
858.41857	399	
865.44249	1698	
866.41430	1495	
867.52772	588	
869.44017	230	1+
875.43106	546	
876.43702	5104	1+
893.45658	8739	1+
915.45885	333	1+
943.45179	791	
944.46504	665	
961.47030	830	
962.46146	928	
971.47473	200	1+
979.48197	4959	1+
989.53004	584	
1006.54607	892	
1007.53391	495	
END IONS

BEGIN IONS
TITLE= Cmpd 204, +MSn(524.2825), 35.5 min
PEPMASS=524.28252	121118
CHARGE=3+
155.10117	348	
175.11028	361	
183.10336	5108	1+
187.13047	225	
199.17421	2625	
200.13196	33224	1+
211.10594	1225	1+
215.12409	361	
226.13432	500	
227.17006	1847	
228.13144	18133	1+
232.13692	1304	1+
235.10842	221	
237.15965	256	
242.18076	795	
243.14286	407	
246.11492	364	
249.16132	282	
253.00067	249	
254.15788	833	
255.00060	369	
255.16767	782	
260.19709	4827	1+
265.15351	223	
270.15767	4430	2+
277.14641	230	
279.17162	1374	1+
282.16704	1911	1+
296.20389	694	
300.15278	383	
301.12576	370	
307.16584	651	
308.17510	252	
309.18899	245	
313.21852	850	
314.19522	321	
323.20753	452	
324.19096	1657	1+
330.16744	240	
331.19963	1920	1+
338.16763	376	
341.21918	7076	4+
342.19219	2562	2+
343.22059	451	
350.24866	1120	1+
355.20585	407	
359.19970	689	
360.18583	344	
361.68768	266	2+
367.19099	244	
368.24304	252	
378.20951	295	
379.04198	240	
380.15312	263	
386.22588	261	
394.20036	279	
397.18930	219	
401.14990	1748	2+
402.24387	4608	1+
402.65659	605	
403.70861	233	
409.22811	1394	2+
410.15152	1752	2+
410.88985	505	
411.17602	3045	2+
413.24164	444	
414.22362	486	
416.22110	413	
416.70940	292	
417.22857	251	
418.23474	381	
421.25238	294	
421.73966	244	
426.21675	248	
428.22972	239	
429.17325	315	
430.17075	270	
434.25838	238	
438.24279	321	
440.24187	308	
442.56097	225	
443.23417	364	
445.20653	278	
446.25552	1309	1+
448.58149	2092	3+
448.71546	222	
450.15162	299	
450.65043	351	
451.15276	567	
451.67050	255	
452.22354	223	
454.30122	754	
457.73387	510	
458.21297	530	
458.66576	597	
459.17771	3056	2+
463.22023	246	
464.24895	327	
466.19192	10003	1+
466.69777	7075	2+
468.17898	6393	2+
471.22935	282	
471.72203	287	
472.23038	358	
472.65587	1706	2+
473.66287	1513	2+
475.26616	350	
475.74949	7282	2+
479.25400	287	
480.24997	378	
481.24971	260	
482.22266	234	
483.24891	550	
483.75051	637	
484.25605	674	
484.76780	348	
485.25215	304	
486.27652	3378	3+
488.25512	315	
488.74086	623	
489.24804	505	
489.60421	5115	3+
490.11852	315	
491.10403	234	
491.25857	304	
491.76888	299	
492.23741	293	
492.77542	301	
492.94213	253	
493.25294	3243	2+
493.61104	285	
493.92789	283	
495.26160	350	
496.27081	342	
497.21431	248	
497.73865	1675	2+
498.93795	3860	3+
500.26886	363	
501.23989	781	
501.76795	13523	2+
503.76949	3133	2+
506.25384	2984	1+
506.72395	542	
506.92214	2573	3+
508.13403	378	
510.24437	2756	2+
512.25955	500	
512.62404	457	
512.94077	21422	3+
514.71510	1155	
515.21383	2199	
515.72374	10778	2+
517.93443	646	
518.28260	13998	3+
521.28683	452	
521.56374	372	
521.76339	284	
521.91923	326	
522.24967	3064	1+
522.78132	1390	
523.72516	64261	1+
524.23217	11234	
524.94550	1582	
525.26711	48416	2+
526.53100	255	
527.21581	7168	
527.71377	20425	2+
530.26002	455	
534.25025	312	
535.26329	384	
536.28811	274	
537.28924	392	
538.26822	297	
539.30807	7017	1+
541.76035	328	
542.28618	574	
542.76378	381	
543.27684	602	
549.28903	361	
550.28398	766	
550.77316	2320	2+
555.30352	459	
557.30677	379	
558.26941	517	
559.28509	33371	2+
562.29648	266	
564.25243	463	
564.78649	228	
565.29024	326	
569.30831	259	
576.27394	235	
582.26157	398	
585.28501	257	
590.30827	376	
594.28295	1596	1+
599.30416	261	
602.34436	249	
603.35006	234	
604.33465	386	
605.32957	236	
606.31089	307	
606.81906	1107	
607.31452	4285	2+
614.82734	236	
615.30599	247	
615.82587	63376	2+
619.18336	285	
620.82708	287	
621.31931	585	
622.31862	362	
638.31668	275	
639.31129	326	
640.34296	266	
645.18213	232	
647.19066	256	
648.32360	252	
650.33238	225	
654.28084	231	
654.87083	245	
655.35521	382	
656.36221	326	
662.34087	247	
663.36119	731	
663.85229	2941	2+
669.36335	246	
671.33727	773	
671.87836	477	
672.36859	92472	2+
676.30154	383	
677.34589	715	
677.87484	242	
681.43108	239	2+
682.33415	228	
683.37711	1275	1+
689.34719	4920	1+
704.36673	294	
711.28085	605	
720.38724	318	
722.36809	2276	1+
725.38632	335	
725.88345	243	
728.91114	5096	2+
733.37743	663	
733.90267	9462	2+
743.32913	238	
775.43439	834	
776.41090	351	
777.40820	278	
784.37111	2315	1+
790.35711	724	
791.35297	405	
801.29252	478	1+
803.29086	477	
804.32001	303	
817.44894	1604	1+
819.29576	1483	1+
821.34477	2052	1+
858.38227	360	
903.45006	245	
931.49625	610	
932.38827	895	1+
935.35068	813	1+
944.30447	498	1+
946.31847	531	1+
971.46111	499	
1002.52863	762	1+
1084.53371	468	
1099.54819	244	
1100.53904	486	1+
1117.55479	637	
1118.57910	362	
END IONS